ASSAY_ID ASSAY PROJECT PLATE WELL WELL_TYPE RAW_VALUE_A BSUB_VALUE_A Z_SCORE_A RAW_VALUE_B BSUB_VALUE_B Z_SCORE_B RAW_VALUE_C BSUB_VALUE_C Z_SCORE_C COMPOSITE_Z REPRODUCIBILITY CHEMBANK_ID VIRTUAL_ID SMILES 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 A01 compound treatment 0.553 0.575 1.35 0.68 0.691 1.9 1.24 1.26015785764623 2.32898539674557 3.2206 0.9777 1463 SMP1_000001 COc1ccc(cc1)c2cc(=O)c3c(O)cc(O)cc3o2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 A02 compound treatment 0.308 0.33 0.78 0.36 0.371 1.02 -0.038 -0.0178421423537703 -0.0367571802181184 1.0143 0.7922 3414725 SMP1_000002 NC(C1CC(=NO1)Cl)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 A03 compound treatment -0.04 -0.0183 -0.04 -0.174 -0.163 -0.45 -0.316 -0.29584214235377 -0.609474060177189 -0.6361 -0.8388 3414698 SMP1_000003 CCC1(O)CC(OC2CC(C(OC3CC(O)C(OC4CCC(=O)C(C)O4)C(C)O3)C(C)O2)N(C)C)c5c(O)c6C(=O)c7c(O)cccc7C(=O)c6cc5C1C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 A04 compound treatment 0.462 0.484 1.14 0.25 0.261 0.72 -0.011 0.0091578576462297 0.01886640164841 1.0811 0.8042 3198847 SMP1_000004 CCN1C[C@@]2(COC)C3[C@@H](OC)[C@H]4[C@@H]1[C@@]3(C5C[C@@]6(O)[C@H](OC(=O)c7ccccc7)C5[C@]4(OC(=O)C)[C@@H](O)C6OC)C(C[C@H]2O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 A05 compound treatment 0.083 0.105 0.25 0.25 0.261 0.72 0.3 0.32015785764623 0.659567659444348 0.9363 0.9325 329 SMP1_000005 CC(C)C1NC(=O)C(NC(=O)c2ccc(C)c3oc4c(C)c(=O)c(N)c(C(=O)NC5C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C6CCCN6C(=O)C(NC5=O)C(C)C)c4nc23)C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C7CCCN7C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 A06 compound treatment 0.375 0.397 0.93 0.333 0.344 0.94 0.296 0.31615785764623 0.651327128797455 1.4598 0.9873 3414705 SMP1_000006 CCCCCC(CC(=O)NO)C(=O)NC(C(C)C)C(=O)N1CCCC1CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 A07 compound treatment -0.16 -0.138 -0.33 0.35 0.361 0.99 0.028 0.0481578576462297 0.0992115754556177 0.4413 0.4213 839 SMP1_000007 Nc1nc2n(COCCO)cnc2c(=O)[nH]1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 A08 compound treatment 0.48 0.502 1.18 0.524 0.535 1.47 0.25 0.27015785764623 0.556561026358185 1.8507 0.942 1000141 SMP1_000008 OC[C@H]1O[C@@H](Oc2cc3ccc(=O)oc3cc2O)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 A09 compound treatment -0.043 -0.0213 -0.05 0.227 0.238 0.65 0.184 0.20415785764623 0.420592270684449 0.5907 0.7591 756 SMP1_000009 CCCCCCc1ccc(O)cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 A10 compound treatment 0.038 0.0597 0.14 0.045 0.0555 0.15 0.417 0.43715785764623 0.900603180865971 0.6891 0.7457 907119 SMP1_000010 CC1C2Cc3ccc(O)cc3C1(C)CCN2CC=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 A11 compound treatment 0.13 0.152 0.36 0.652 0.663 1.82 0.425 0.44515785764623 0.917084242159758 1.7865 0.8633 3074205 SMP1_000011 OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C2c3cccc(O)c3C(=O)c4c(O)cc(CO)cc24 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 A12 compound treatment 0.25 0.272 0.64 0.182 0.193 0.53 0.657 0.67715785764623 1.39503501967956 1.4798 0.9117 1606 SMP1_000012 NS(=O)(=O)c1cc2c(NC(CSCC=C)NS2(=O)=O)cc1Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 A13 compound treatment 0.433 0.455 1.07 0.0 0.0105 0.03 1.094 1.11415785764623 2.19639228731779 1.9023 0.7786 209 SMP1_000013 CCC(C)C1NC(=O)CNC(=O)C2Cc3c([nH]c4cc(O)ccc34)S(=O)CC(NC(=O)CNC1=O)C(=O)NC(CC(=O)N)C(=O)N5CC(O)CC5C(=O)NC(C(C)C(O)CO)C(=O)N2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 A14 compound treatment 0.593 0.615 1.45 0.792 0.803 2.21 1.0 1.02015785764623 2.10166052265064 3.3214 0.985 1000229 SMP1_000014 Nc1c(Br)cc(Br)cc1CN[C@H]2CC[C@H](O)CC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 A15 compound treatment 0.167 0.189 0.44 0.381 0.392 1.08 -0.071 -0.0508421423537703 -0.104741558054986 0.8169 0.6991 3198849 SMP1_000015 NCCC(O)C(=O)N[C@@H]1C[C@H](N)C(O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 A16 compound treatment 0.111 0.133 0.31 0.444 0.455 1.25 0.19 0.21015785764623 0.432953066654788 1.1512 0.8476 3074259 SMP1_000016 Nc1cc(Cl)c(NC2=NCCN2)c(Cl)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 A17 compound treatment 1.783 1.8 3.1 2.0 2.01 3.75 1.241 1.26115785764623 2.32983891722075 5.2986 0.9824 1469 SMP1_000017 CCC1(CCC(=O)NC1=O)c2ccc(N)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 A18 compound treatment 0.25 0.272 0.64 0.15 0.161 0.44 -0.2 -0.17984214235377 -0.370498671417289 0.4097 0.4762 3074401 SMP1_000018 CN(C)CCCO[C@H]1[C@H](O[C@@H]2OC(C)(C)O[C@H]12)[C@H](O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 A19 compound treatment -0.217 -0.195 -0.46 0.0 0.0105 0.03 0.129 0.14915785764623 0.307284974289669 -0.0712 -0.1286 880 SMP1_000019 CC1(C)S[C@@H]2[C@H](NC(=O)C(N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 A20 compound treatment 0.13 0.152 0.36 0.476 0.487 1.34 0.433 0.45315785764623 0.933565303453544 1.5168 0.9087 2141034 SMP1_000020 NC(CCCNN=CN[C@@H](CC(=O)O)C(=O)O)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 A21 compound treatment -0.913 -0.891 -2.1 -0.7 -0.689 -1.89 -0.935 -0.91484214235377 -1.8846961777839 -3.3925 -0.9988 3074462 SMP1_000021 NCC(O)c1ccc(O)c(O)c1.OC(C(O)C(=O)O)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 A22 mock treatment -0.036 -0.0143 -0.03 0.476 0.487 1.34 0.029 0.0491578576462297 0.101271708117341 0.8108 0.6046 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 A23 mock treatment 0.333 0.355 0.83 0.261 0.272 0.75 0.098 0.11815785764623 0.243420861776247 1.053 0.9193 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 A24 mock treatment 0.095 0.117 0.27 0.0 0.0105 0.03 0.333 0.35315785764623 0.727552037281216 0.5952 0.7649 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 B01 compound treatment 0.778 0.8 1.88 0.462 0.473 1.3 0.52 0.54015785764623 1.11279684502347 2.4782 0.9748 3198851 SMP1_000022 OC[C@H]1O[C@@H]2[C@@H](Oc3nc(=N)ccn23)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 B02 compound treatment 1.154 1.18 2.58 0.783 0.794 2.18 0.393 0.41315785764623 0.851159996984613 3.2375 0.9302 2117676 SMP1_000023 COc1ccc(C[C@@H]2NC[C@@H](O)[C@@H]2OC(=O)C)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 B03 compound treatment 1.107 1.13 2.53 1.091 1.1 2.9 0.795 0.81515785764623 1.67933332699737 4.1022 0.9775 2141035 SMP1_000024 Cn1cncc1CC(NC(=O)CCN)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 B04 compound treatment 0.464 0.486 1.14 0.364 0.375 1.03 0.536 0.55615785764623 1.14575896761104 1.9153 0.9988 154 SMP1_000025 C[C@@]1(CO)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@H]3C[C@@H]4C[C@@]32CC[C@]4(O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 B05 compound treatment 1.522 1.54 2.91 1.261 1.27 3.11 0.275 0.29515785764623 0.608064342901267 3.8242 0.8895 2141036 SMP1_000026 CCC/C=C/C=C/C(=O)O[C@H]1\C(=C\C(=O)OC)\C[C@H]2C[C@@H](OC(=O)C[C@H](O)C[C@@H]3C[C@H](O)C(C)(C)[C@](O)(C[C@@H]4C/C(=C/C(=O)OC)/C[C@@H](O4)/C=C/C(C)(C)[C@]1(O)O2)O3)[C@@H](C)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 B06 compound treatment 0.364 0.386 0.91 0.286 0.297 0.81 0.276 0.29615785764623 0.61012447556299 1.3465 0.9875 899 SMP1_000027 CN1CCc2cccc-3c2[C@H]1Cc4ccc(O)c(O)c43 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 B07 compound treatment 0.182 0.204 0.48 0.136 0.147 0.4 0.133 0.15315785764623 0.315525504936562 0.6913 0.9863 3174242 SMP1_000028 OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 B08 compound treatment 0.08 0.102 0.24 0.154 0.165 0.45 0.129 0.14915785764623 0.307284974289669 0.5765 0.9662 3198852 SMP1_000029 OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2ccc(=O)[nH]c2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 B09 compound treatment 0.522 0.544 1.28 0.242 0.253 0.69 0.548 0.56815785764623 1.17048055955172 1.8148 0.9718 2060 SMP1_000030 CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 B10 compound treatment 0.762 0.784 1.84 0.889 0.9 2.47 0.2 0.22015785764623 0.453554393272021 2.7533 0.8834 1000124 SMP1_000031 CN1C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 B11 compound treatment 0.783 0.805 1.89 1.0 1.01 2.78 0.516 0.53615785764623 1.10455631437658 3.3337 0.9424 3074586 SMP1_000032 C[C@H]1[C@H]2[C@H](OC1=O)C3C(=CC(=O)C3=C(C)C[C@@H]2O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 B12 compound treatment 0.643 0.665 1.56 0.875 0.886 2.43 0.773 0.79315785764623 1.63401040843946 3.251 0.9786 3198853 SMP1_000033 COC(=O)[C@@]1(C)OC[C@]2([C@H]3[C@H]4OC[C@@]3([C@@H](C[C@@H]2OC(=O)/C(=C\C)/C)OC(=O)C)C(=O)OC)[C@@H]1[C@@](C)([C@@H]4O)[C@@]56OC6(C)C7C[C@H]5OC8OC=CC78O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 B13 compound treatment 0.778 0.8 1.88 0.519 0.53 1.46 0.462 0.48215785764623 0.993309150643519 2.4996 0.9699 3198854 SMP1_000034 CC(=O)OC1C2=C(C)C(O)C3(C)CC4(O)C(OC(=O)c5ccccc5)C6C7(COC7C8(C)CC(O)C(C)(C1=O)C68C234)OC(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 B14 compound treatment 0.32 0.342 0.8 0.364 0.375 1.03 0.615 0.63515785764623 1.30850944788718 1.8137 0.9811 3198855 SMP1_000035 CCC(C)C(N)C1=NC(CS1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)C[C@H]2CCCCNC(=O)[C@H](CC(=O)N)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@@H](Cc4ccccc4)NC(=O)[C@@H](NC(=O)[C@@H](CCCN)NC2=O)[C@@H](C)CC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 B15 compound treatment 0.889 0.911 2.14 1.192 1.2 3.03 0.935 0.95515785764623 1.96775189963863 4.1202 0.9815 678 SMP1_000036 NCC(CC(=O)O)c1ccc(Cl)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 B16 compound treatment -0.667 -0.645 -1.52 -0.667 -0.656 -1.8 -0.375 -0.35484214235377 -0.731021887218862 -2.34 -0.948 1950 SMP1_000037 Oc1cc2oc(cc(=O)c2c(O)c1O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 B17 compound treatment 0.261 0.283 0.66 0.381 0.392 1.08 0.138 0.15815785764623 0.325826168245178 1.1932 0.9136 3074655 SMP1_000038 COC1C=CC=C(C)CC(C)C(O)C(C)C=C(C)C=C(OC)C(=O)OC1[C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](O)[C@H](C)[C@H](O2)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 B18 compound treatment 0.727 0.749 1.76 0.524 0.535 1.47 0.538 0.55815785764623 1.14987923293449 2.5287 0.9857 3074707 SMP1_000039 C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 B19 compound treatment 0.37 0.392 0.92 0.619 0.63 1.73 0.483 0.50315785764623 1.03657193653971 2.1291 0.9603 900 SMP1_000040 CN1C(=C(O)c2sccc2S1(=O)=O)C(=O)Nc3ccccn3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 B20 compound treatment 0.308 0.33 0.78 0.296 0.307 0.84 0.097 0.11715785764623 0.241360729114524 1.0734 0.9173 3471542 SMP1_000041 CC(=C(CCOP(=O)(O)O)SC(=O)c1ccccc1)N(Cc2cnc(C)nc2N)C=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 B21 compound treatment 0.478 0.5 1.18 0.6 0.611 1.68 0.774 0.79415785764623 1.63607054110118 2.5918 0.9886 952 SMP1_000042 CC(C)(S)[C@@H](N)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 B22 mock treatment 0.095 0.117 0.27 0.3 0.311 0.85 0.387 0.40715785764623 0.838799201014273 1.1354 0.9249 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 B23 mock treatment 0.636 0.658 1.55 0.842 0.853 2.34 0.714 0.73415785764623 1.51246258139778 3.1189 0.9781 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 B24 mock treatment 0.885 0.907 2.13 1.222 1.23 3.06 0.977 0.99715785764623 2.05427747143101 4.1852 0.9825 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 C01 compound treatment -0.031 -0.00935 -0.02 0.061 0.0715 0.2 0.0 0.0201578576462297 0.0415278609273661 0.1248 0.6173 3068885 SMP1_000043 C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 C02 compound treatment 0.44 0.462 1.09 0.24 0.251 0.69 0.278 0.29815785764623 0.614244740886436 1.3791 0.9678 2110 SMP1_000044 C[C@@H]1C[C@@H]2[C@H]([C@@H]3C=C(CO)[C@@H](O)[C@]4(O)[C@@H](O)C(=C[C@@]14C3=O)C)C2(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 C03 compound treatment 1.259 1.28 2.68 1.375 1.39 3.23 0.563 0.58315785764623 1.20138254947757 4.1061 0.9405 1602 SMP1_000045 COc1ccc(cc1)c2coc3cc(O)cc(O)c3c2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 C04 compound treatment 0.24 0.262 0.62 1.3 1.31 3.15 0.333 0.35315785764623 0.727552037281216 2.594 0.7882 1000140 SMP1_000046 CC[C@@H]1OC(OC(C(NC(=O)c2nc(nc(N)c2C)C(CC(=O)N)NCC(N)C(=O)N)C(=O)NC(C)C(O)C(C)C(=O)NC(C(C)O)C(=O)NCCc3nc(cs3)c4nc(cs4)C(=O)NCCCCNC(=N)N)c5c[nH]cn5)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](OC(=O)N)[C@@H]6O)[C@@H](C)[C@@H]1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 C05 compound treatment 0.75 0.772 1.82 0.478 0.489 1.34 0.115 0.13515785764623 0.278443117025543 1.9838 0.8721 1737132 SMP1_000047 COc1cc-2c(CC3N(C)CCc4cc(O)c(OC)c2c34)cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 C06 compound treatment 0.038 0.0597 0.14 0.52 0.531 1.46 0.071 0.0911578576462297 0.187797279909719 1.0311 0.6983 3176860 SMP1_000048 C[C@H]1CCC/C=C/C2C[C@H](O)C[C@@]2(O)C/C=C/C(=O)O1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 C07 compound treatment 0.826 0.848 1.99 0.87 0.881 2.42 0.828 0.84815785764623 1.74731770483424 3.557 0.991 404 SMP1_000049 CCCCNc1cc(cc(c1Oc2ccccc2)S(=O)(=O)N)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 C08 compound treatment 0.08 0.102 0.24 0.0 0.0105 0.03 0.361 0.38115785764623 0.785235751809468 0.6082 0.7404 2069232 SMP1_000050 NCCC(O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 C09 compound treatment -0.238 -0.216 -0.51 0.0 0.0105 0.03 -0.286 -0.26584214235377 -0.54767008032549 -0.5933 -0.793 1055735 SMP1_000051 OC(=O)c1cc2ccccc2c(N=Nc3c(O)cc(c4ccccc34)S(=O)(=O)O)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 C10 compound treatment 0.643 0.665 1.56 0.074 0.0845 0.23 -0.119 -0.0988421423537703 -0.203627925817704 0.9193 0.5768 3198857 SMP1_000052 CC(O)C1(C)CCC(O1)C2(C)CCC(CC(O)C(C)C(O)C(C)/C=C/CC(C)CC(C)C(=O)CC(=O)C(C)CC(C)CC(C)CCC(=O)O)O2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 C11 compound treatment 1.04 1.06 2.45 1.609 1.62 3.45 1.026 1.04615785764623 2.12867183865098 4.6365 0.9786 3198858 SMP1_000053 COC[C@@H]([C@H](O)[C@H](O)C(=O)NCC[C@H](C)c1nc(C=CC[C@@H]2O[C@]3(C[C@@H](O)[C@@H]2C)O[C@H]([C@H](C[C@H](O)[C@H](C)[C@H](O)[C@H](C)C=C(C)C(=CC=CC(=CC#N)C)C)OC)[C@H](OP(=O)(O)O)C3(C)C)co1)N(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 C12 compound treatment 0.618 0.64 1.5 0.5 0.511 1.4 0.615 0.63515785764623 1.30850944788718 2.4342 0.9984 1014 SMP1_000054 CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)C(=NOCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 C13 compound treatment 0.032 0.0537 0.13 0.308 0.319 0.88 -0.212 -0.19184214235377 -0.395220263357968 0.35 0.3614 2431 SMP1_000055 CCN(CC)CCNC(=O)c1ccc(N)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 C14 compound treatment 0.5 0.522 1.23 0.462 0.473 1.3 0.829 0.84915785764623 1.74937783749596 2.4682 0.9871 861 SMP1_000056 C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 C15 compound treatment -0.6 -0.578 -1.36 -1.0 -0.989 -2.72 -0.947 -0.92684214235377 -1.90941776972457 -3.4576 -0.9631 1000171 SMP1_000057 C[C@@](Cc1ccc(O)c(O)c1)(NN)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 C16 compound treatment 0.12 0.142 0.33 0.318 0.329 0.9 0.28 0.30015785764623 0.618365006209883 1.0706 0.936 3198859 SMP1_000058 Cc1c(C(=O)O)c(O)cc2C(=O)c3c(O)c(O)c([C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)c3C(=O)c12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 C17 compound treatment 0.704 0.726 1.71 0.667 0.678 1.86 0.556 0.57615785764623 1.18696162084551 2.7457 0.9838 379 SMP1_000059 O[C@H]1CCN2C[C@H](O)[C@@H](O)[C@H](O)[C@@H]12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 C18 compound treatment -0.107 -0.0853 -0.2 0.125 0.136 0.37 -0.103 -0.0828421423537703 -0.170665803230131 6.0E-4 0.0013 1733214 SMP1_000060 Oc1ccc(cc1)C2CC(=O)c3c(O)cc(O)cc3O2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 C19 compound treatment 0.87 0.892 2.1 0.864 0.875 2.4 0.8 0.82015785764623 1.68963399030599 3.5739 0.9901 3187753 SMP1_000061 C[C@H]1C[C@H]2[C@@H]3CC[C@H](C(=O)C)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]4(C)CCC(=O)C=C14 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 C20 compound treatment 0.138 0.16 0.38 0.808 0.819 2.25 0.184 0.20415785764623 0.420592270684449 1.7582 0.7583 994 SMP1_000062 N[C@@H](CCONC(=N)N)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 C21 compound treatment 0.591 0.613 1.44 0.478 0.489 1.34 0.586 0.60615785764623 1.2487656006972 2.3281 0.9983 349 SMP1_000063 COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)c4ccco4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 C22 mock treatment 1.0 1.02 2.4 0.88 0.891 2.45 0.682 0.70215785764623 1.44653833622264 3.6355 0.9767 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 C23 mock treatment 0.172 0.194 0.46 0.783 0.794 2.18 0.5 0.52015785764623 1.071594191789 2.1406 0.866 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 C24 mock treatment 0.429 0.451 1.06 0.417 0.428 1.17 0.439 0.45915785764623 0.945926099423884 1.8365 0.9961 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 D01 compound treatment 2.0 2.02 3.23 2.25 2.26 3.91 1.393 1.41315785764623 2.45197315730234 5.5369 0.9831 1000071 SMP1_000064 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 D02 compound treatment 1.957 1.98 3.2 1.28 1.29 3.13 0.5 0.52015785764623 1.071594191789 4.2746 0.9284 1160 SMP1_000065 OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc(cc1)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 D03 compound treatment -0.087 -0.0653 -0.15 0.087 0.0975 0.27 0.087 0.10715785764623 0.220759402497291 0.1934 0.5094 3074003 SMP1_000066 O[C@@H]1C[C@](O)(C[C@@H](OC(=O)C=Cc2ccc(O)c(O)c2)[C@@H]1O)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 D04 compound treatment -0.069 -0.0473 -0.11 0.074 0.0845 0.23 0.0 0.0201578576462297 0.0415278609273661 0.0938 0.3594 3198950 SMP1_000067 CN(C)[C@H]1[C@@H]2CC3C(=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N)C(=O)c4c(O)ccc(Cl)c4[C@@]3(C)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 D05 compound treatment 0.667 0.689 1.62 0.333 0.344 0.94 0.118 0.13815785764623 0.284623515010712 1.6447 0.8672 2838 SMP1_000068 CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C\3/C[C@@H](O)CCC3=C)/CCC[C@]12C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 D06 compound treatment 1.125 1.15 2.55 0.88 0.891 2.45 1.2 1.22015785764623 2.2942632588217 4.2068 0.9991 3198951 SMP1_000069 CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 D07 compound treatment 0.516 0.538 1.26 1.095 1.11 2.91 -0.02 1.57857646229699E-4 3.25207692900561E-4 2.4079 0.7599 1225 SMP1_000070 Oc1cc(O)c2c(=O)cc(oc2c1)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 D08 compound treatment 0.84 0.862 2.03 0.76 0.771 2.12 0.327 0.34715785764623 0.715191241310877 2.8056 0.9299 1268 SMP1_000071 CN1C(=C(O)c2ccccc2S1(=O)=O)C(=O)Nc3cc(C)on3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 D09 compound treatment -0.172 -0.15 -0.35 -0.087 -0.0765 -0.21 -0.195 -0.17484214235377 -0.360198008108672 -0.5334 -0.9756 1010377 SMP1_000072 Oc1ccc2C3c4cc(O)c(O)cc4CC3(O)COc2c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 D10 compound treatment 0.48 0.502 1.18 0.708 0.719 1.97 0.025 0.0451578576462297 0.0930311774704479 1.875 0.8145 1999 SMP1_000073 Oc1c(I)cc(Cl)c2cccnc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 D11 compound treatment 0.2 0.222 0.52 0.308 0.319 0.88 -0.05 -0.0298421423537703 -0.0614787721587977 0.7709 0.7553 359 SMP1_000074 FC(F)(F)COc1ccc(OCC(F)(F)F)c(c1)C(=O)NCC2CCCCN2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 D12 compound treatment 0.725 0.747 1.76 0.519 0.53 1.46 -0.027 -0.0068421423537703 -0.0140957209391624 1.846 0.8093 2141037 SMP1_000075 O[C@H](COc1cccc(Cl)c1)/C=C/[C@@H]2[C@@H](O)C[C@@H](O)[C@H]2C/C=C\CCCC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 D13 compound treatment -0.038 -0.0163 -0.04 0.038 0.0485 0.13 -0.08 -0.0598421423537703 -0.123282752010496 -0.0164 -0.0882 1001919 SMP1_000076 CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c3ccc(OC)c(=O)cc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 D14 compound treatment 1.04 1.06 2.45 0.72 0.731 2.01 0.147 0.16715785764623 0.344367362200687 2.7726 0.8701 3177244 SMP1_000077 CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 D15 compound treatment 0.042 0.0637 0.15 -0.034 -0.0235 -0.06 0.03 0.0501578576462297 0.103331840779064 0.1089 0.5642 3198953 SMP1_000078 C[C@@H]1O[C@@H](OC2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@H](CCC5(O)[C@@H]4CCC3(O)C2)C6=CC(=O)OC6)[C@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 D16 compound treatment 0.48 0.502 1.18 0.542 0.553 1.52 0.379 0.39915785764623 0.822318139720487 2.0327 0.9719 3054850 SMP1_000079 C[C@@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]2CC[C@@H]1C(=O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 D17 compound treatment 0.214 0.236 0.55 0.24 0.251 0.69 0.125 0.14515785764623 0.299044443642775 0.8902 0.954 450 SMP1_000080 COC(=O)[C@@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 D18 compound treatment -0.038 -0.0163 -0.04 0.074 0.0845 0.23 0.188 0.20815785764623 0.428832801331342 0.3595 0.7348 2141038 SMP1_000081 C[C@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)C23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 D19 compound treatment -0.714 -0.692 -1.63 -0.19 -0.179 -0.49 -0.061 -0.0408421423537703 -0.0841402314377537 -1.2736 -0.7475 2081006 SMP1_000082 COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 D20 compound treatment 0.429 0.451 1.06 0.44 0.451 1.24 0.237 0.25715785764623 0.529779301755782 1.6327 0.9527 3074156 SMP1_000083 CC1=C(N2[C@H](SC1)[C@H](NC(=O)C(N)c3ccc(O)cc3)C2=O)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 D21 compound treatment 0.189 0.211 0.5 0.391 0.402 1.1 0.939 0.95915785764623 1.97599243028552 2.064 0.8909 3382 SMP1_000084 Cc1c(CCO)sc[n+]1Cc2cnc(C)nc2N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 D22 mock treatment 0.296 0.318 0.75 0.5 0.511 1.4 0.146 0.16615785764623 0.342307229538964 1.439 0.885 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 D23 mock treatment 0.133 0.155 0.36 0.292 0.303 0.83 -0.022 -0.0018421423537703 -0.00379505763054598 0.6878 0.758 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 D24 mock treatment 1.306 1.33 2.73 0.25 0.261 0.72 0.278 0.29815785764623 0.614244740886436 2.3414 0.8119 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 E01 compound treatment -0.01 0.0117 0.03 0.16 0.171 0.47 -0.051 -0.0308421423537703 -0.0635389048205209 0.2497 0.5271 3198954 SMP1_000085 CC[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 E02 compound treatment -0.375 -0.353 -0.83 -0.333 -0.322 -0.89 -0.649 -0.62884214235377 -1.29549823653104 -1.7394 -0.9794 2141039 SMP1_000086 CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C6=CC(=O)OC6)O[C@H](C)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 E03 compound treatment 0.667 0.689 1.62 0.773 0.784 2.15 0.731 0.75115785764623 1.54748483664708 3.0718 0.9886 3198955 SMP1_000087 CC1C2C(Cc3ccccc3)NC(=O)C42OC(=O)C=CC(=O)CCCC(C)CC=CC4C(O)C1=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 E04 compound treatment 0.375 0.397 0.93 1.0 1.01 2.78 0.702 0.72215785764623 1.4877409894571 3.0008 0.9134 3414684 SMP1_000088 CC1C2C(Cc3ccccc3)NC(=O)C42OC(=O)C=CC(O)CCCC(C)CC=CC4C(O)C1=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 E05 compound treatment 0.391 0.413 0.97 0.81 0.821 2.25 0.077 0.0971578576462297 0.200158075880058 1.9777 0.803 592 SMP1_000089 Oc1ccc(cc1)c2coc3cc(O)ccc3c2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 E06 compound treatment 0.619 0.641 1.51 0.684 0.695 1.91 0.625 0.64515785764623 1.32911077450441 2.7393 0.9885 3198956 SMP1_000090 CC1(C)CC[C@H](O)[C@@]2(C)[C@H]1[C@H](O)[C@H](O)[C@@]3(C)O[C@](C)(CC(=O)C32)C=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 E07 compound treatment 0.167 0.189 0.44 -0.045 -0.0345 -0.09 0.171 0.19115785764623 0.393810546082046 0.4289 0.7139 1451 SMP1_000091 CN(C)[C@H]1[C@@H]2C[C@@H]3[C@H](O)c4c(Cl)ccc(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 E08 compound treatment 0.333 0.355 0.83 0.3 0.311 0.85 0.357 0.37715785764623 0.776995221162575 1.4229 0.9992 2081077 SMP1_000092 C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 E09 compound treatment 0.522 0.544 1.28 0.619 0.63 1.73 0.813 0.83315785764623 1.71641571490839 2.7281 0.9913 832268 SMP1_000093 NC(=N)c1ccc(cc1)c2cc3ccc(cc3[nH]2)C(=N)N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 E10 compound treatment -0.017 0.00465 0.01 0.435 0.446 1.22 0.839 0.85915785764623 1.76997916411319 1.735 0.8062 2080198 SMP1_000094 CC(=O)C1=C(O)C2C3C(Cc4cccc5[nH]cc3c45)C(C)(C)N2C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 E11 compound treatment 0.174 0.196 0.46 0.217 0.228 0.63 0.364 0.38415785764623 0.791416149794638 1.0836 0.9774 2141040 SMP1_000095 OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3cc(Cl)c(Cl)cc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 E12 compound treatment 1.05 1.07 2.46 0.957 0.968 2.66 1.689 1.70915785764623 2.65346474553004 4.4883 0.9994 3074726 SMP1_000096 C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@@H]2[C@@H](C)O[C@H](C[C@@H]2O)O[C@@H]3[C@@H](C)O[C@H](C[C@@H]3O)O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]7(C)[C@H](CC[C@]67O)C8=CC(=O)OC8)C4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 E13 compound treatment 0.714 0.736 1.73 0.652 0.663 1.82 0.7 0.72015785764623 1.48362072413366 2.9068 0.9964 3198957 SMP1_000097 C[C@H]1OC(C[C@H](O)[C@@H]1O)O[C@@H]2[C@@H](C)OC(C[C@@H]2O)O[C@@H]3[C@@H](C)OC(C[C@@H]3O)O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]7(C)[C@H](CC[C@]67O)C8=CC(=O)OC8)C4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 E14 compound treatment -0.87 -0.848 -2.0 -0.625 -0.614 -1.69 -0.889 -0.86884214235377 -1.78993007534463 -3.1604 -0.9976 2080186 SMP1_000098 CC=CCC=CCCC(=O)C1OC1C(=O)N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 E15 compound treatment 0.52 0.542 1.27 0.273 0.284 0.78 0.167 0.18715785764623 0.385570015435153 1.4081 0.9129 3074733 SMP1_000099 Nc1nc(=O)c2N=C(CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)CNc2[nH]1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 E16 compound treatment 0.231 0.253 0.59 0.059 0.0695 0.19 -0.025 -0.0048421423537703 -0.00997545561571581 0.4477 0.717 3472295 SMP1_000100 COc1c(O)cc2C(=O)OC3C(O)C(O)C(CO)OC3c2c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 E17 compound treatment -1.125 -1.1 -2.6 -0.773 -0.762 -2.1 -0.156 -0.13584214235377 -0.279852834301465 -2.8697 -0.8573 2141041 SMP1_000101 CCCCCCCCCCCCC/C=C/C(O)C(N)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 E18 compound treatment 0.105 0.127 0.3 0.647 0.658 1.81 1.429 1.44915785764623 2.47885372343892 2.6463 0.8587 3074792 SMP1_000102 CC(C)[C@@H](C)C=C[C@@H](C)[C@H]1CC[C@H]2C(=CC=C3C[C@H](O)CC[C@@H]3C)CCC[C@]12C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 E19 compound treatment 0.136 0.158 0.37 0.095 0.106 0.29 -0.16 -0.13984214235377 -0.288093364948358 0.2152 0.3899 2141042 SMP1_000103 OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@H](C#N)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 E20 compound treatment 0.2 0.222 0.52 0.25 0.261 0.72 0.133 0.15315785764623 0.315525504936562 0.8965 0.9536 3198959 SMP1_000104 CO/N=C(/C(=O)N[C@H]1C2SCC(=C(N2C1=O)C(=O)O)CSc3nc(=O)c(O)nn3C)\c4csc(N)n4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 E21 compound treatment 0.619 0.641 1.51 0.4 0.411 1.13 0.313 0.33315785764623 0.686349384046751 1.9177 0.9571 3198960 SMP1_000105 CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 E22 mock treatment 0.043 0.0647 0.15 0.19 0.201 0.55 0.714 0.73415785764623 1.51246258139778 1.2792 0.7911 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 E23 mock treatment 0.417 0.439 1.03 0.208 0.219 0.6 0.387 0.40715785764623 0.838799201014273 1.4268 0.9778 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 E24 mock treatment 0.143 0.165 0.39 0.217 0.228 0.63 0.366 0.38615785764623 0.795536415118084 1.0439 0.9635 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 F01 compound treatment 0.63 0.652 1.53 0.0 0.0105 0.03 0.615 0.63515785764623 1.30850944788718 1.6573 0.8222 1000279 SMP1_000106 COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 F02 compound treatment 0.038 0.0597 0.14 0.227 0.238 0.65 0.036 0.0561578576462297 0.115692636749404 0.5247 0.7743 980 SMP1_000107 C[C@@H]1[C@H]2[C@H](O)[C@H]3[C@H](N(C)C)C(=C(C(=O)N)C(=O)[C@@]3(O)C(=C2C(=O)c4c(O)cccc14)O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 F03 compound treatment 0.444 0.466 1.1 0.417 0.428 1.17 0.548 0.56815785764623 1.17048055955172 1.9865 0.9995 697 SMP1_000108 Cn1c(=O)n(C)c2ncn(CC(O)CO)c2c1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 F04 compound treatment 0.292 0.314 0.74 0.174 0.185 0.51 0.458 0.47815785764623 0.985068619996626 1.2875 0.9672 1001936 SMP1_000109 C[C@H]([C@H](O)CCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 F05 compound treatment 0.364 0.386 0.91 0.19 0.201 0.55 0.238 0.25815785764623 0.531839434417505 1.149 0.9678 3074864 SMP1_000110 CC(C)[C@@]12O[C@H]2[C@@H]3O[C@]34[C@]5(O[C@H]5CC6C7=C(CC[C@@]64C)C(=O)OC7)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 F06 compound treatment -1.091 -1.07 -2.52 -0.619 -0.608 -1.67 -0.63 -0.60984214235377 -1.2563557159583 -3.143 -0.9608 598 SMP1_000111 Oc1cc2c(=O)oc3c(O)c(O)cc4c(=O)oc(c1O)c2c43 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 F07 compound treatment 0.069 0.0907 0.21 0.15 0.161 0.44 0.346 0.36615785764623 0.754333761883619 0.8133 0.9042 3198961 SMP1_000112 CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]4NCCc5cc(OC)c(OC)cc45 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 F08 compound treatment 0.435 0.457 1.07 0.478 0.489 1.34 0.364 0.38415785764623 0.791416149794638 1.8522 0.9786 1048 SMP1_000113 CCn1cc(C(=O)O)c(=O)c2cc(F)c(nc12)N3CCNCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 F09 compound treatment 0.08 0.102 0.24 0.286 0.297 0.81 0.25 0.27015785764623 0.556561026358185 0.9298 0.9158 907310 SMP1_000114 O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3cc(O)c(O)c(O)c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 F10 compound treatment 0.227 0.249 0.58 0.3 0.311 0.85 0.121 0.14115785764623 0.290803912995882 0.9983 0.9289 1001923 SMP1_000115 O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3ccc(O)c(O)c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 F11 compound treatment 0.292 0.314 0.74 0.278 0.289 0.79 0.306 0.32615785764623 0.671928455414688 1.2717 0.9977 2141043 SMP1_000116 NC(=C(C#N)C#N)C(=Cc1ccc2[nH]ccc2c1)C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 F12 compound treatment 0.615 0.637 1.5 0.037 0.0475 0.13 0.333 0.35315785764623 0.727552037281216 1.3602 0.8144 3074929 SMP1_000117 CC(C)[C@@H](C)C=C[C@@H](C)[C@H]1CCC2C(=CC=C3C[C@@H](O)CCC3=C)CCC[C@]12C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 F13 compound treatment 0.111 0.133 0.31 -0.007 0.00355 0.01 0.037 0.0571578576462297 0.117752769411127 0.2538 0.7605 2965 SMP1_000118 C[C@@H](CO)NC(=O)[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 F14 compound treatment 0.28 0.302 0.71 0.091 0.102 0.28 0.069 0.0891578576462297 0.183677014586272 0.6768 0.863 935 SMP1_000119 CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 F15 compound treatment 0.037 0.0587 0.14 0.25 0.261 0.72 0.4 0.42015785764623 0.865580925616676 0.9927 0.8772 1532 SMP1_000120 OC[C@H]1O[C@H](Oc2cc3ccc(=O)oc3cc2O)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 F16 compound treatment 0.577 0.599 1.41 0.667 0.678 1.86 0.2 0.22015785764623 0.453554393272021 2.1498 0.904 386 SMP1_000121 C[C@@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]2CC[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 F17 compound treatment 0.476 0.498 1.17 0.5 0.511 1.4 -0.033 -0.0128421423537703 -0.026456516909502 1.4706 0.8048 3188281 SMP1_000122 C[C@@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]2C[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 F18 compound treatment 0.095 0.117 0.27 0.087 0.0975 0.27 0.148 0.16815785764623 0.346427494862411 0.5132 0.9929 3060043 SMP1_000123 C[C@@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]2CCC1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 F19 compound treatment 0.058 0.0797 0.19 0.095 0.106 0.29 0.0 0.0201578576462297 0.0415278609273661 0.2996 0.8615 3073959 SMP1_000124 COc1cc(cc(OC)c1O)C2C3C(COC3=O)C(O[C@H]4O[C@@H]5COC(C)O[C@H]5[C@H](O)[C@H]4O)c6cc7OCOc7cc26 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 F20 compound treatment 0.214 0.236 0.55 -0.136 -0.125 -0.34 -0.114 -0.0938421423537703 -0.193327262509087 0.0094 0.0138 757 SMP1_000125 OC(=O)c1cn(C2CC2)c3cc(N4CCNCC4)c(F)cc3c1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 F21 compound treatment 0.348 0.37 0.87 0.348 0.359 0.99 0.516 0.53615785764623 1.10455631437658 1.7086 0.9953 3198963 SMP1_000126 C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]61CC[C@H](C)CN6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 F22 mock treatment 0.545 0.567 1.33 0.05 0.0605 0.17 -0.206 -0.18584214235377 -0.382859467387628 0.6446 0.4615 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 F23 mock treatment 0.174 0.196 0.46 0.188 0.199 0.55 0.235 0.25515785764623 0.525659036432335 0.8842 0.9975 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 F24 mock treatment 0.333 0.355 0.83 0.28 0.291 0.8 0.458 0.47815785764623 0.985068619996626 1.5113 0.9957 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 G01 compound treatment -0.065 -0.0433 -0.1 0.4 0.411 1.13 -0.2 -0.17984214235377 -0.370498671417289 0.3785 0.3176 3187752 SMP1_000127 C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 G02 compound treatment 0.615 0.637 1.5 0.667 0.678 1.86 1.156 1.17615785764623 2.25470895386242 3.2413 0.9866 424 SMP1_000128 CC(=O)O[C@H]1[C@@H](O)[C@H]2C(C)(C)CC[C@H](O)[C@]2(C)[C@@]3(O)C(=O)C[C@@](C)(O[C@]13C)C=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 G03 compound treatment -0.065 -0.0433 -0.1 0.0 0.0105 0.03 -0.047 -0.0268421423537703 -0.0552983741736279 -0.0741 -0.6195 1188 SMP1_000129 NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 G04 compound treatment -0.042 -0.0203 -0.05 0.136 0.147 0.4 0.154 0.17415785764623 0.35878829083275 0.412 0.7609 3198964 SMP1_000130 C[C@@H]1[C@H](O)CC[C@@]2(C)C1CC[C@H]3[C@H]2[C@@H](O)CC4/C(=C(\CCC=C(C)C)/C(=O)O)/[C@H](C[C@@]43C)OC(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 G05 compound treatment 0.192 0.214 0.5 0.261 0.272 0.75 -0.075 -0.0548421423537703 -0.11298208870188 0.6557 0.7232 1202 SMP1_000131 COc1ccc2CN(C)CC[C@]34C=C[C@H](O)C[C@@H]4Oc1c23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 G06 compound treatment -0.571 -0.549 -1.29 -0.24 -0.229 -0.63 -0.111 -0.0908421423537703 -0.187146864523917 -1.2182 -0.8401 3419531 SMP1_000132 COC1CC(C)CC2=C(OC)C(=O)C=C(NC(=O)C(=CC=CC(OC)C(OC(=O)N)C(=CC(C)C1O)C)C)C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 G07 compound treatment 0.042 0.0637 0.15 -0.13 -0.119 -0.33 0.032 0.0521578576462297 0.107452106102511 -0.041 -0.1089 425 SMP1_000133 Oc1ccc(cc1)c2coc3cc(O)cc(O)c3c2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 G08 compound treatment 0.214 0.236 0.55 -0.16 -0.149 -0.41 0.243 0.26315785764623 0.542140097726122 0.396 0.4513 1028 SMP1_000134 Oc1ccc(cc1)C(=C2C=CC(=O)C=C2)c3ccc(O)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 G09 compound treatment 1.762 1.78 3.08 1.909 1.92 3.69 1.133 1.15315785764623 2.23343834395965 5.1984 0.9808 962 SMP1_000135 CCC1(C(=O)NCNC1=O)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 G10 compound treatment 0.4 0.422 0.99 0.36 0.371 1.02 0.514 0.53415785764623 1.10043604905313 1.7959 0.999 2060138 SMP1_000136 C[C@]1([C@H]2[C@H](C(=O)O)[C@]3(CC(=C)[C@@]4(O)C3)[C@@H](CC4)[C@]52OC1=O)[C@@H](O)C=C5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 G11 compound treatment 0.769 0.791 1.86 0.714 0.725 1.99 0.629 0.64915785764623 1.33735130515131 2.9954 0.9869 2141044 SMP1_000137 C[C@@H]1C(=O)OC2[C@@H](O)[C@]34[C@H]5C[C@@H](C(C)(C)C)C46[C@@H](O)C(=O)OC6O[C@@]3(C(=O)O5)[C@@]12O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 G12 compound treatment 0.606 0.628 1.48 0.375 0.386 1.06 1.0 1.02015785764623 2.10166052265064 2.6775 0.9637 2141045 SMP1_000138 C[C@@H]1C(=O)O[C@H]2[C@@H](O)C34[C@@H]5OC(=O)[C@]4(OC6OC(=O)[C@H](O)C63[C@@H]([C@@H]5O)C(C)(C)C)[C@@]12O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 G13 compound treatment -0.258 -0.236 -0.56 0.042 0.0525 0.14 -0.138 -0.11784214235377 -0.242770446390446 -0.3778 -0.6058 3074092 SMP1_000139 C[C@@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@@]43C)[C@]2(O)C[C@H](O)[C@@H]1C5=CC(=O)OC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 G14 compound treatment 0.556 0.578 1.36 1.182 1.19 3.01 0.943 0.96315785764623 1.98423296093241 3.6705 0.9518 936 SMP1_000140 OCC(O)COC(=O)c1ccccc1Nc2ccnc3cc(Cl)ccc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 G15 compound treatment -1.192 -1.17 -2.75 -1.0 -0.989 -2.72 -0.96 -0.93984214235377 -1.93619949432698 -4.2771 -0.9885 2080095 SMP1_000141 CN1C(=O)C23CC4=CC=CC(O)C4N3C(=O)C1(CO)SS2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 G16 compound treatment 0.042 0.0637 0.15 0.227 0.238 0.65 0.103 0.12315785764623 0.253721525084863 0.6098 0.8515 1000325 SMP1_000142 C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C6=CC(=O)OC6)[C@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 G17 compound treatment 0.958 0.98 2.3 0.636 0.647 1.78 0.316 0.33615785764623 0.692529782031921 2.7561 0.9214 3074163 SMP1_000143 CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]3(C)C2C(=O)C=C4[C@H]5C[C@](C)(CC[C@]5(C)CC[C@]43C)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 G18 compound treatment 0.241 0.263 0.62 0.381 0.392 1.08 0.207 0.22715785764623 0.467975321904084 1.2481 0.9412 76 SMP1_000144 CC1(C)[C@@H](O)C[C@@H]2[C@]1(O)[C@H](O)C[C@@]3(C[C@@](C)(O)C4CC[C@H]3[C@@]2(C)O)[C@@H]4O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 G19 compound treatment 0.542 0.564 1.33 0.304 0.315 0.86 0.71 0.73015785764623 1.50422205075089 2.133 0.9769 1578 SMP1_000145 CC1=NCCc2c1[nH]c3cc(O)ccc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 G20 compound treatment -0.346 -0.324 -0.76 0.038 0.0485 0.13 0.364 0.38415785764623 0.791416149794638 0.0934 0.0844 818206 SMP1_000146 N[C@@H](CCCNC(=O)N)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 G21 compound treatment 0.5 0.522 1.23 0.227 0.238 0.65 0.179 0.19915785764623 0.410291607375832 1.3222 0.9124 1061 SMP1_000147 Nc1nc(N)c2nc(c(N)nc2n1)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 G22 mock treatment 0.083 0.105 0.25 0.208 0.219 0.6 -0.059 -0.0388421423537703 -0.0800199661143071 0.4426 0.6769 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 G23 mock treatment 0.407 0.429 1.01 0.333 0.344 0.94 0.472 0.49215785764623 1.01391047726075 1.7126 0.9995 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 G24 mock treatment -0.349 -0.327 -0.77 0.4 0.411 1.13 1.068 1.08815785764623 2.17098283848559 1.4601 0.5693 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 H01 compound treatment -0.214 -0.192 -0.45 -0.16 -0.149 -0.41 0.0 0.0201578576462297 0.0415278609273661 -0.4744 -0.7745 1610 SMP1_000148 COc1ccc(cc1O)[C@@H]2CC(=O)c3c(O)cc(O)cc3O2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 H02 compound treatment 0.292 0.314 0.74 0.125 0.136 0.37 -0.118 -0.0978421423537703 -0.20156779315598 0.5247 0.6167 3075213 SMP1_000149 COc1ccc(cc1O)[C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 H03 compound treatment 0.414 0.436 1.02 0.063 0.0735 0.2 0.031 0.0511578576462297 0.105391973440788 0.7692 0.7327 1651081 SMP1_000150 COc1cc(O)c2c(=O)c(coc2c1)c3ccc(O)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 H04 compound treatment 0.333 0.355 0.83 0.214 0.225 0.62 0.586 0.60615785764623 1.2487656006972 1.5589 0.9601 465 SMP1_000151 NCCc1c[nH]cn1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 H05 compound treatment 0.417 0.439 1.03 0.167 0.178 0.49 0.061 0.0811578576462297 0.167195953292486 0.974 0.8443 2141046 SMP1_000152 CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 H06 compound treatment 0.0 0.0217 0.05 -0.048 -0.0375 -0.1 0.161 0.18115785764623 0.373209219464813 0.1855 0.475 3075214 SMP1_000153 C/C=C\1/[C@@H]2Cc3[nH]c(=O)ccc3[C@@]1(N)CC(=C2)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 H07 compound treatment -0.226 -0.204 -0.48 -0.083 -0.0725 -0.2 -0.034 -0.0138421423537703 -0.0285166495712253 -0.4089 -0.7848 1105 SMP1_000154 CCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 H08 compound treatment 0.296 0.318 0.75 0.179 0.19 0.52 0.013 0.0331578576462297 0.0683095855297686 0.7716 0.8447 3198966 SMP1_000155 CN1=Cc2cc3OCOc3cc2CC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 H09 compound treatment 0.559 0.581 1.37 1.043 1.05 2.84 0.912 0.93215785764623 1.92036884841899 3.5349 0.9586 2080102 SMP1_000156 C[C@@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]2CC[C@]1(O)C(=O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 H10 compound treatment 0.222 0.244 0.57 0.217 0.228 0.63 -0.091 -0.0708421423537703 -0.145944211289452 0.6076 0.706 3198967 SMP1_000157 CC[C@@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c3ccnc4ccc(OC)cc34 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 H11 compound treatment 2.032 2.05 3.25 1.36 1.37 3.21 2.0 2.02015785764623 2.82604773894042 5.3623 0.9981 3199059 SMP1_000158 CC[C@H](C1OC([C@@H](C)[C@H](O)[C@H](C)C(=O)[C@H](CC)C2O[C@@]3(O[C@@]4(CC[C@](C)(O4)C5CC[C@@H](O)[C@H](C)O5)[C@H](O)C=C3)[C@H](C)C[C@@H]2C)[C@@H](C)C[C@@H]1C)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 H12 compound treatment 0.0 0.0217 0.05 0.0 0.0105 0.03 0.149 0.16915785764623 0.348487627524134 0.2473 0.6999 1055159 SMP1_000159 NC(CC(=O)c1cccc(O)c1N)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 H13 compound treatment 0.259 0.281 0.66 -0.32 -0.309 -0.85 0.258 0.27815785764623 0.573042087651971 0.2211 0.1813 2141047 SMP1_000160 OCC1COCCOCCOCCOCCOCCO1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 H14 compound treatment 0.16 0.182 0.43 0.042 0.0525 0.14 -0.121 -0.10084214235377 -0.20774819114115 0.2101 0.4231 2141048 SMP1_000161 CCC(=C(c1ccc(O)cc1)c2ccc(OCCN(C)C)cc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 H15 compound treatment 0.654 0.676 1.59 0.88 0.891 2.45 0.613 0.63315785764623 1.30438918256373 3.0835 0.9648 718 SMP1_000162 Cn1c(=O)n(C)c2ncn(CCO)c2c1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 H16 compound treatment 0.12 0.142 0.33 0.31 0.321 0.88 0.067 0.0871578576462297 0.179556749262825 0.8046 0.8393 3199060 SMP1_000163 CN[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@@]4(O[C@@H]32)O[C@H]([C@H](N)CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 H17 compound treatment 0.462 0.484 1.14 0.174 0.185 0.51 0.971 0.99115785764623 2.04191667546067 2.1286 0.8899 3075215 SMP1_000164 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 H18 compound treatment 0.542 0.564 1.33 0.429 0.44 1.21 0.526 0.54615785764623 1.12515764099381 2.1125 0.9977 2141049 SMP1_000165 OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(=O)[nH]cnc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 H19 compound treatment 0.0 0.0217 0.05 0.308 0.319 0.88 2.344 2.36415785764623 2.98301386110304 2.257 0.7259 2141050 SMP1_000166 O[C@@H]1COC2[C@H](O)COC12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 H20 compound treatment 0.103 0.125 0.29 0.125 0.136 0.37 -0.034 -0.0138421423537703 -0.0285166495712253 0.3679 0.7746 760 SMP1_000167 N[C@@H]1CONC1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 H21 mock treatment 0.308 0.33 0.78 0.185 0.196 0.54 0.344 0.36415785764623 0.750213496560172 1.1911 0.9881 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 H22 mock treatment 0.0 0.0217 0.05 0.042 0.0525 0.14 0.188 0.20815785764623 0.428832801331342 0.3604 0.7914 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 H23 mock treatment -1.037 -1.02 -2.39 0.28 0.291 0.8 -0.488 -0.46784214235377 -0.963816877993592 -1.4746 -0.5468 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 H24 mock treatment -0.08 -0.0583 -0.14 -0.657 -0.646 -1.78 -0.571 -0.55084214235377 -1.13480788891662 -1.76 -0.8332 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 I01 compound treatment -0.241 -0.219 -0.52 -0.208 -0.197 -0.54 -0.225 -0.20484214235377 -0.422001987960371 -0.8548 -0.9946 422 SMP1_000168 Oc1cccc2C(=O)C=CC(=O)c12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 I02 compound treatment 0.148 0.17 0.4 0.2 0.211 0.58 0.657 0.67715785764623 1.39503501967956 1.3699 0.8769 1476 SMP1_000169 CNCCCC1(CCC2c3ccccc31)c4ccccc24 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 I03 compound treatment 0.074 0.0957 0.23 0.048 0.0585 0.16 0.429 0.44915785764623 0.925324772806651 0.757 0.7838 3172730 SMP1_000170 OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCc4ccco4)ncnc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 I04 compound treatment -0.32 -0.298 -0.7 -0.294 -0.283 -0.78 0.919 0.93915785764623 1.93478977705106 0.2622 0.1191 1506 SMP1_000171 OCc1cc(=O)c(O)co1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 I05 compound treatment 0.083 0.105 0.25 -0.368 -0.357 -0.98 -0.533 -0.51284214235377 -1.05652284777114 -1.0349 -0.7072 949 SMP1_000172 OC(=O)c1cc(O)c2ccccc2n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 I06 compound treatment 0.579 0.601 1.41 0.684 0.695 1.91 0.31 0.33015785764623 0.680168986061581 2.3103 0.9353 439 SMP1_000173 CC(C)[C@H](O)[C@]1(NC(=O)[C@H](C)[C@@H]1O)C(=O)SC[C@H](NC(=O)C)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 I07 compound treatment 0.12 0.142 0.33 0.095 0.106 0.29 -0.364 -0.34384214235377 -0.708360427939906 -0.0491 -0.0589 3199061 SMP1_000174 OC[C@H]1OC(O)(CO)[C@@H](O)[C@@H]1O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 I08 compound treatment 0.2 0.222 0.52 0.333 0.344 0.94 0.464 0.48415785764623 0.997429415966965 1.4219 0.968 2117250 SMP1_000175 CC1OC(CC(O)C1OC2CC(O)C(OC3CC(OC(=O)C)C(OC4OC(CO)C(O)C(O)C4O)C(C)O3)C(C)O2)OC5CCC6(C)C(CCC7C6CC(O)C8(C)C(CCC78O)C9=CC(=O)OC9)C5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 I09 compound treatment 0.905 0.927 2.18 0.8 0.811 2.23 0.742 0.76215785764623 1.57014629592604 3.451 0.9889 1589 SMP1_000176 CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(N)Cc2ccc(O)cc2)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 I10 compound treatment 0.292 0.314 0.74 0.333 0.344 0.94 0.484 0.50415785764623 1.03863206920143 1.5707 0.9905 2141051 SMP1_000177 O[C@H]1CO[C@@H]2[C@H](O)CO[C@H]12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 I11 compound treatment 0.36 0.382 0.9 0.591 0.602 1.65 0.697 0.71715785764623 1.47744032614849 2.3257 0.9723 1000220 SMP1_000178 CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 I12 compound treatment 0.273 0.295 0.69 0.227 0.238 0.65 0.564 0.58415785764623 1.20344268213929 1.4718 0.9592 1000323 SMP1_000179 N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 I13 compound treatment -1.643 -1.62 -3.81 -1.167 -1.16 -3.18 -0.719 -0.69884214235377 -1.43970752285167 -4.8679 -0.9418 1009367 SMP1_000180 OC1=CC2=C3c4ccc(O)c(O)c4OCC3(O)CC2=CC1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 I14 compound treatment 0.259 0.281 0.66 0.08 0.0905 0.25 0.028 0.0481578576462297 0.0992115754556177 0.5821 0.817 2141052 SMP1_000181 CN1[C@H](CC(O)c2ccccc2)CCC[C@@H]1CC(=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 I15 compound treatment -0.346 -0.324 -0.76 -0.476 -0.465 -1.28 -0.519 -0.49884214235377 -1.02768099050701 -1.7723 -0.9795 3199063 SMP1_000182 CCCCC[C@@H](O)C1C(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)C(=CC=CC=CC=CC=CC(O)C(C)OC1=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 I16 compound treatment -0.156 -0.134 -0.32 0.0 0.0105 0.03 -0.076 -0.0558421423537703 -0.115042221363603 -0.2322 -0.6877 3199064 SMP1_000183 COc1ccc(cc1O)c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 I17 compound treatment 0.391 0.413 0.97 0.65 0.661 1.82 0.577 0.59715785764623 1.2302244067417 2.3186 0.9669 2139 SMP1_000184 O[C@H]1C=C2CCN3Cc4cc5OCOc5cc4[C@@H]([C@H]32)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 I18 compound treatment -0.1 -0.0783 -0.18 0.105 0.116 0.32 -0.133 -0.11284214235377 -0.232469783081829 -0.0573 -0.1319 1134 SMP1_000185 CN1C[C@H](CO)C=C2[C@H]1Cc3c[nH]c4cccc2c34 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 I19 compound treatment 0.08 0.102 0.24 0.609 0.62 1.7 0.19 0.21015785764623 0.432953066654788 1.3709 0.7733 2141053 SMP1_000186 OC[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 I20 compound treatment -0.318 -0.296 -0.7 -0.524 -0.513 -1.41 -0.323 -0.30284214235377 -0.623894988809252 -1.5773 -0.9317 2141054 SMP1_000187 C[C@@H](O)[C@@H](N)c1ccc(O)c(O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 I21 mock treatment 0.417 0.439 1.03 0.318 0.329 0.9 0.4 0.42015785764623 0.865580925616676 1.6167 0.9971 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 I22 mock treatment 0.48 0.502 1.18 0.286 0.297 0.81 0.667 0.68715785764623 1.41563634629679 1.9691 0.9772 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 I23 mock treatment 0.083 0.105 0.25 0.333 0.344 0.94 0.0 0.0201578576462297 0.0415278609273661 0.7111 0.7283 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 I24 mock treatment -0.292 -0.27 -0.64 0.087 0.0975 0.27 0.514 0.53415785764623 1.10043604905313 0.4229 0.3256 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 J01 compound treatment 0.538 0.56 1.32 0.136 0.147 0.4 0.462 0.48215785764623 0.993309150643519 1.5661 0.9225 2141055 SMP1_000188 OC[C@H]1O[C@@](CO)(O[C@@H]2OC(CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O[C@H]3OC(CO)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 J02 compound treatment 0.174 0.196 0.46 0.0 0.0105 0.03 0.379 0.39915785764623 0.822318139720487 0.7572 0.8032 683 SMP1_000189 Cc1ncc([N+](=O)[O-])n1CCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 J03 compound treatment 0.32 0.342 0.8 0.625 0.636 1.75 0.516 0.53615785764623 1.10455631437658 2.11 0.9517 3075222 SMP1_000190 CC1C[C@H](C)C(=O)C(C1)[C@@H](O)CC2CC(=O)NC(=O)C2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 J04 compound treatment 0.231 0.253 0.59 0.045 0.0555 0.15 0.154 0.17415785764623 0.35878829083275 0.6384 0.8981 1077 SMP1_000191 CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4c(ccc(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N)N(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 J05 compound treatment 0.091 0.113 0.27 0.043 0.0535 0.15 -0.273 -0.25284214235377 -0.520888355723088 -0.0628 -0.1042 82 SMP1_000192 Nc1cc(nc(N)[n+]1[O-])N2CCCCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 J06 compound treatment -0.45 -0.428 -1.01 -0.429 -0.418 -1.15 -0.385 -0.36484214235377 -0.751623213836095 -1.6796 -0.9859 3199066 SMP1_000193 CCCCC(C)(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 J07 compound treatment -0.044 -0.0223 -0.05 0.091 0.102 0.28 0.036 0.0561578576462297 0.115692636749404 0.1975 0.6443 3075223 SMP1_000194 COC1=C[C@@]23CCCN3CCc4cc5OCOc5cc4[C@@H]2[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 J08 compound treatment 0.077 0.0987 0.23 -0.043 -0.0325 -0.09 0.313 0.33315785764623 0.686349384046751 0.4788 0.6559 1528 SMP1_000195 NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 J09 compound treatment 0.727 0.749 1.76 0.545 0.556 1.53 0.394 0.41415785764623 0.853220129646336 2.3907 0.9633 281 SMP1_000196 Ic1cccc2c(cccc12)S(=O)(=O)N3CCCNCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 J10 compound treatment 0.458 0.48 1.13 0.263 0.274 0.75 0.758 0.77815785764623 1.60310841851361 2.011 0.9578 438 SMP1_000197 CCOC(=O)C1=C(C)NC(=S)NC1c2cccc(O)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 J11 compound treatment 1.591 1.61 2.96 1.3 1.31 3.15 0.93 0.95015785764623 1.95745123633001 4.6588 0.9816 3187756 SMP1_000198 CC[C@]1(CC[C@@H](O1)[C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@H](O3)[C@@H](C)[C@@H](OC)C(C)C(=O)O)O2)[C@@H]4O[C@H](C[C@@H]4C)[C@H]5O[C@@](O)(CO)[C@H](C)C[C@@H]5C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 J12 compound treatment -1.267 -1.25 -2.93 -1.16 -1.15 -3.16 -2.17 -2.14984214235377 -4.42896001501214 -6.072 -0.9828 1538 SMP1_000199 Oc1ccc(c(O)c1)c2oc3cc(O)cc(O)c3c(=O)c2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 J13 compound treatment -0.321 -0.299 -0.7 -0.13 -0.119 -0.33 -0.222 -0.20184214235377 -0.415821589975201 -0.8361 -0.9489 1000139 SMP1_000200 CO[C@]1(NC(=O)C(C(=O)O)c2ccc(O)cc2)[C@H]3OCC(=C(N3C1=O)C(=O)O)CSc4nnnn4C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 J14 compound treatment 0.045 0.0667 0.16 -0.045 -0.0345 -0.09 -0.412 -0.39184214235377 -0.807246795702623 -0.4302 -0.5197 2178 SMP1_000201 NCc1cc(O)no1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 J15 compound treatment -0.52 -0.498 -1.17 -0.455 -0.444 -1.22 -0.714 -0.69384214235377 -1.42940685954305 -2.2072 -0.9962 1060170 SMP1_000202 COc1c(C)c2COC(=O)c2c(O)c1CC=C(C)CCC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 J16 compound treatment -0.233 -0.211 -0.5 0.136 0.147 0.4 0.067 0.0871578576462297 0.179556749262825 0.0491 0.0739 1055 SMP1_000203 CC(C)(C)NCC(O)COc1cccc2C[C@@H](O)[C@@H](O)Cc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 J17 compound treatment -0.348 -0.326 -0.77 0.227 0.238 0.65 0.2 0.22015785764623 0.453554393272021 0.1955 0.1769 3177283 SMP1_000204 O[C@H]1CC[C@@]2(O)C3Cc4ccc(O)c5O[C@@H]1C2(CCN3CC6CCC6)c54 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 J18 compound treatment 0.048 0.0697 0.16 0.0 0.0105 0.03 0.192 0.21215785764623 0.437073331978235 0.3637 0.7776 929 SMP1_000205 Oc1ccc2C[C@H]3N(CC=C)CC[C@]4([C@H]5Oc1c24)[C@@]3(O)CCC5=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 J19 compound treatment -0.227 -0.205 -0.48 -0.1 -0.0895 -0.25 0.241 0.26115785764623 0.538019832402675 -0.1102 -0.1443 3189051 SMP1_000206 Oc1ccc2C[C@H]3N(CC4CC4)CC[C@]5([C@H]6Oc1c25)[C@@]3(O)CCC6=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 J20 compound treatment -1.276 -1.25 -2.95 -1.261 -1.25 -3.44 -1.387 -1.36684214235377 -2.81587614088282 -5.3131 -0.9963 2141056 SMP1_000207 COC(=O)[C@H](N)Cc1ccc(O)c(O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 J21 mock treatment 0.391 0.413 0.97 0.077 0.0875 0.24 0.125 0.14515785764623 0.299044443642775 0.872 0.8354 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 J22 mock treatment 0.3 0.322 0.76 0.158 0.169 0.46 -0.147 -0.12684214235377 -0.261311640345955 0.5534 0.5984 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 J23 mock treatment 0.0 0.0217 0.05 0.05 0.0605 0.17 0.25 0.27015785764623 0.556561026358185 0.4468 0.7662 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 J24 mock treatment -0.68 -0.658 -1.55 -0.5 -0.489 -1.34 -0.614 -0.59384214235377 -1.22339359337072 -2.377 -0.9953 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 K01 compound treatment 0.323 0.345 0.81 -0.08 -0.0695 -0.19 -0.031 -0.0108421423537703 -0.0223362515860555 0.345 0.4141 3199068 SMP1_000208 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc3cc(O)c4C(=O)CC(Oc4c3)c5ccc(O)cc5)[C@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 K02 compound treatment 0.231 0.253 0.59 0.167 0.178 0.49 0.421 0.44115785764623 0.908843711512865 1.1495 0.9656 3075224 SMP1_000209 COc1ccc(cc1O)[C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc3O2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 K03 compound treatment 0.059 0.0807 0.19 -0.037 -0.0265 -0.07 -0.039 -0.0188421423537703 -0.0388173128798417 0.0452 0.2183 3173760 SMP1_000210 COc1cc2CCN(C)[C@@H]3Cc4cccc(Oc5ccc(C[C@@H]6N(C)CCc7cc(OC)c(Oc(c1OC)c32)cc67)c(O)c5)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 K04 compound treatment 0.24 0.262 0.62 -0.833 -0.822 -2.26 -0.786 -0.76584214235377 -1.57773641118713 -1.8603 -0.6587 1092 SMP1_000211 CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 K05 compound treatment 0.042 0.0637 0.15 0.455 0.466 1.28 0.0 0.0201578576462297 0.0415278609273661 0.849 0.6588 1010814 SMP1_000212 CC(=CCCC(=CCO)C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 K06 compound treatment 0.45 0.472 1.11 0.44 0.451 1.24 1.226 1.24615785764623 2.31696251246632 2.693 0.9444 3199069 SMP1_000213 CO[C@@H]1C[C@@H](C[C@H]2CC[C@H](C)[C@@H](O2)[C@H](C)C(=O)O)O[C@]3(O[C@@](C)(C[C@H]3C)[C@H]4CC[C@](C)(O4)[C@@H]5O[C@H](C[C@@H]5C)[C@H]6O[C@@](O)(CO)[C@H](C)C[C@@H]6C)[C@@H]1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 K07 compound treatment 0.0 0.0217 0.05 0.13 0.141 0.39 0.2 0.22015785764623 0.453554393272021 0.5142 0.8601 2141057 SMP1_000214 CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc2ccc(cc2)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 K08 compound treatment 0.385 0.407 0.96 0.5 0.511 1.4 -0.071 -0.0508421423537703 -0.104741558054986 1.3018 0.7652 3075226 SMP1_000215 CC(C)c1c(O)ccc2c1CC[C@H]3C(C)(C)CCC[C@@]32C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 K09 compound treatment 0.435 0.457 1.07 0.13 0.141 0.39 0.091 0.11115785764623 0.228999933144184 0.9754 0.8378 747 SMP1_000216 CCn1cc(C(=O)O)c(=O)c2cc(F)c(cc12)N3CCNCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 K10 compound treatment 0.417 0.439 1.03 0.375 0.386 1.06 0.316 0.33615785764623 0.692529782031921 1.6072 0.9842 3180381 SMP1_000217 O[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@@H](NC(=O)c3c(O)c4OCOc4cc23)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 K11 compound treatment 0.778 0.8 1.88 0.5 0.511 1.4 0.514 0.53415785764623 1.10043604905313 2.5314 0.9767 770 SMP1_000218 CC(CCc1ccccc1)NC(C)C(O)c2ccc(O)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 K12 compound treatment -1.094 -1.07 -2.52 -1.0 -0.989 -2.72 -1.488 -1.46784214235377 -3.02394953971687 -4.772 -0.9972 3199070 SMP1_000219 C[C@H]1O[C@@H](OC/2CC3OC(O)(CC(O)C3C(=O)O)CC(O)C(O)CCC(O)CC(O)CC(O)CC(=O)OC(C)C(C)C(O)C(C)/C=C/C=C/CC\C=C\C=C\C=C\C=C2)[C@@H](O)[C@@H](N)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 K13 compound treatment -0.2 -0.178 -0.42 -0.167 -0.156 -0.43 0.0 0.0201578576462297 0.0415278609273661 -0.4665 -0.7747 3075227 SMP1_000220 CC1Cc2c(Cl)cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 K14 compound treatment 1.12 1.14 2.54 1.0 1.01 2.78 2.41 2.43015785764623 3.00987769230647 4.8072 0.9976 893 SMP1_000221 NCC(O)c1ccc(O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 K15 compound treatment 0.696 0.718 1.69 0.957 0.968 2.66 0.667 0.68715785764623 1.41563634629679 3.327 0.9635 3199071 SMP1_000222 C[C@@H](C[C@H](O)[C@H]1C[C@@H]2CC[C@@]3(CC[C@@H](O3)/C=C/[C@@H](C)[C@@H]4CC(=C[C@@]5(O[C@H](C[C@@](C)(O)C(=O)O)CC[C@H]5O)O4)C)O[C@H]2[C@H](O)C1=C)[C@H]6O[C@@]7(CCCCO7)CC[C@H]6C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 K16 compound treatment 0.385 0.407 0.96 0.391 0.402 1.1 0.467 0.48715785764623 1.00360981395214 1.7688 0.9982 3199072 SMP1_000223 CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C[C@@]4(CO4)C(=O)[C@H](C)[C@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 K17 compound treatment 0.565 0.587 1.38 0.682 0.693 1.9 0.265 0.28515785764623 0.587463016284034 2.2346 0.9223 1001980 SMP1_000224 CCCCCCCC/C=C/CCCCCCCC(=O)OCC(CO)OC(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 K18 compound treatment 1.526 1.55 2.91 0.125 0.136 0.37 0.643 0.66315785764623 1.36619316241543 2.6851 0.8292 3075228 SMP1_000225 CCC/1CCC2OC3(CC[C@@H](C)C(C[C@H](C)O)O3)[C@H](C)C(OC(=O)/C=C/[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@@](C)(O)[C@H](O)[C@@H](C)C\C=C\C=C1)[C@H]2C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 K19 compound treatment 0.107 0.129 0.3 -0.333 -0.322 -0.89 -0.2 -0.17984214235377 -0.370498671417289 -0.5507 -0.5469 2141058 SMP1_000226 CCCCCc1cc(O)cc(O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 K20 compound treatment 0.267 0.289 0.68 -0.042 -0.0315 -0.09 -0.135 -0.11484214235377 -0.236590048405276 0.2056 0.2838 1001920 SMP1_000227 CNC[C@H](O)c1ccc(O)c(O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 K21 mock treatment 0.136 0.158 0.37 0.348 0.359 0.99 0.394 0.41415785764623 0.853220129646336 1.2755 0.9413 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 K22 mock treatment 0.4 0.422 0.99 0.217 0.228 0.63 0.079 0.0991578576462297 0.204278341203505 1.0516 0.8836 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 K23 mock treatment -0.074 -0.0523 -0.12 -0.111 -0.1 -0.28 0.026 0.0461578576462297 0.0950913101321712 -0.1756 -0.5541 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 K24 mock treatment -0.312 -0.29 -0.68 -0.087 -0.0765 -0.21 -0.304 -0.28384214235377 -0.584752468236509 -0.8532 -0.9241 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 L01 compound treatment 0.808 0.83 1.95 0.393 0.404 1.11 0.078 0.0981578576462297 0.202218208541781 1.8838 0.8358 1000045 SMP1_000228 CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c3ccccc3)C4[C@@]5(CO[C@@H]5C[C@H](O)[C@@]4(C)C1=O)OC(=O)C)C2(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 L02 compound treatment -0.04 -0.0183 -0.04 0.0 0.0105 0.03 -0.111 -0.0908421423537703 -0.187146864523917 -0.1162 -0.5985 2141059 SMP1_000229 OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@]2(O)CO)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 L03 compound treatment 0.346 0.368 0.86 0.12 0.131 0.36 0.011 0.0311578576462297 0.0641893202063221 0.7435 0.7922 1066 SMP1_000230 OC1OCC=C2OC(=O)C=C12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 L04 compound treatment -0.44 -0.418 -0.98 -0.043 -0.0325 -0.09 -0.037 -0.0168421423537703 -0.0346970475563951 -0.6397 -0.647 652 SMP1_000231 COc1c(O)cc(O)c2c(=O)c(coc12)c3ccc(O)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 L05 compound treatment 0.094 0.116 0.27 0.273 0.284 0.78 0.0 0.0201578576462297 0.0415278609273661 0.6309 0.7635 3199074 SMP1_000232 CC(=C)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)C(CC[C@@]3(O)[C@@]52O[C@@H]5[C@H]1O)[C@@H]6OC(C)(C)[C@H]7C[C@@H]8C(=C)Cc9c(Cl)cc%10[nH]c4c6c%10c9[C@@]87O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 L06 compound treatment 0.148 0.17 0.4 0.227 0.238 0.65 -0.05 -0.0298421423537703 -0.0614787721587977 0.5718 0.745 3470993 SMP1_000233 COC1C(O)C(C)OC(OC2CCC3(C=O)C(CCC4C3CCC5(C)C(CCC45O)C6=CC(=O)OC6)C2)C1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 L07 compound treatment -0.026 -0.00435 -0.01 -0.115 -0.104 -0.29 0.324 0.34415785764623 0.709010843325707 0.2377 0.3108 907471 SMP1_000234 CC(O)C1NC(=O)C(C)NC(=O)C(CC(C)(O)CO)NC(=O)C2Cc3c(SCC(NC1=O)C(=O)N4CC(O)CC4C(=O)NC(C)C(=O)N2)[nH]c5ccccc35 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 L08 compound treatment 0.5 0.522 1.23 0.286 0.297 0.81 0.167 0.18715785764623 0.385570015435153 1.4016 0.9205 1511 SMP1_000235 Oc1ccc(cc1)C2(OC(=O)c3ccccc32)c4ccc(O)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 L09 compound treatment 0.214 0.236 0.55 0.615 0.626 1.72 -0.633 -0.61284214235377 -1.26253611394347 0.5835 0.2648 3046406 SMP1_000236 Cc1ccc(cc1)N(CC2=NCCN2)c3cccc(O)c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 L10 compound treatment 0.643 0.665 1.56 0.261 0.272 0.75 0.31 0.33015785764623 0.680168986061581 1.7262 0.9275 924 SMP1_000237 NC(=N)NC(=N)Nc1ccccc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 L11 compound treatment -1.032 -1.01 -2.38 -0.72 -0.709 -1.95 -0.524 -0.50384214235377 -1.03798165381563 -3.097 -0.9545 647 SMP1_000238 Oc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 L12 compound treatment 0.786 0.808 1.9 0.722 0.733 2.01 0.476 0.49615785764623 1.02215100790764 2.8492 0.9656 1355 SMP1_000239 CC(C)(O)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]3(O)C[C@H]4O[C@]45C(=O)O[C@H]2[C@@]53C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 L13 compound treatment -0.567 -0.545 -1.28 -0.333 -0.322 -0.89 -0.054 -0.0338421423537703 -0.0697193028056908 -1.2925 -0.8282 3199166 SMP1_000240 C[C@H]1O[C@@H](O[C@@H]2C[C@@H]3O[C@@](O)(C[C@H](O)[C@H]3C(=O)O)C[C@@H](O)C[C@H]4O[C@@H]4C=CC(=O)O[C@H](C)CC=CC=CC=CC=C2)[C@@H](O)[C@@H](N)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 L14 compound treatment 0.217 0.239 0.56 0.25 0.261 0.72 -0.156 -0.13584214235377 -0.279852834301465 0.5759 0.605 2117626 SMP1_000241 Fc1ccc(cc1)C(CCCN2CCC(CC2)n3c(=O)[nH]c4ccccc34)c5ccc(F)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 L15 compound treatment -0.308 -0.286 -0.67 -0.226 -0.215 -0.59 0.364 0.38415785764623 0.791416149794638 -0.2738 -0.2289 1258 SMP1_000242 CCn1cc(C(=O)O)c(=O)c2cnc(nc12)N3CCNCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 L16 compound treatment 0.417 0.439 1.03 0.042 0.0525 0.14 0.029 0.0491578576462297 0.101271708117341 0.7376 0.7046 1001531 SMP1_000243 COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](O)c4cc5OCOc5cc24 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 L17 compound treatment 0.478 0.5 1.18 0.682 0.693 1.9 0.385 0.40515785764623 0.834678935690827 2.2592 0.9463 3199167 SMP1_000244 CC(C)CC1NC(=O)C(Cc2ccccc2)NC(=O)C(CCN)NC(=O)C(CCNC(=O)C(NC(=O)C(CCN)NC(=O)C(CCN)NC1=O)C(C)O)NC(=O)C(CCN)NC(=O)C(N)C(C)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 L18 compound treatment -0.676 -0.654 -1.54 -0.727 -0.716 -1.97 -0.5 -0.47984214235377 -0.988538469934271 -2.5961 -0.966 3075229 SMP1_000245 OC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)C=Cc2ccc(O)c(O)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 L19 compound treatment 0.033 0.0547 0.13 0.0 0.0105 0.03 -0.097 -0.0768421423537703 -0.158305007259792 -4.0E-4 -0.0021 3075230 SMP1_000246 CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)C(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 L20 compound treatment -0.005 0.0167 0.04 0.286 0.297 0.81 -0.032 -0.0118421423537703 -0.0243963842477787 0.479 0.5869 740 SMP1_000247 N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 L21 mock treatment 0.071 0.0927 0.22 0.031 0.0415 0.11 0.25 0.27015785764623 0.556561026358185 0.5131 0.8432 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 L22 mock treatment 0.517 0.539 1.27 0.08 0.0905 0.25 0.314 0.33415785764623 0.688409516708474 1.2727 0.8697 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 L23 mock treatment 0.071 0.0927 0.22 0.185 0.196 0.54 0.026 0.0461578576462297 0.0950913101321712 0.491 0.8356 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 L24 mock treatment -0.132 -0.11 -0.26 0.091 0.102 0.28 0.177 0.19715785764623 0.406171342052386 0.2457 0.4412 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 M01 compound treatment 0.5 0.522 1.23 0.071 0.0815 0.22 0.594 0.61415785764623 1.26524666199099 1.5684 0.8827 3199168 SMP1_000248 CO[C@@H]([C@@H]1Cc2cc3cc(O[C@@H]4C[C@@H](O[C@@H]5C[C@@H](O)[C@@H](OC)[C@@H](C)O5)[C@H](OC(=O)C)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]6OC[C@@H](O[C@H]7OC[C@@H](O[C@H]8C[C@](C)(O)[C@@H](OC(=O)C)[C@H](C)O8)[C@H](O)[C@H]7C)[C@H](O)[C@H]6C)C(=O)[C@@H](O)[C@@H](C)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 M02 compound treatment 0.8 0.822 1.93 0.417 0.428 1.17 0.212 0.23215785764623 0.4782759852127 2.0704 0.8955 3075231 SMP1_000249 CCCCCCCCCCCCCC=CC(O)C(N)C(O)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 M03 compound treatment 0.269 0.291 0.68 0.5 0.511 1.4 0.346 0.36615785764623 0.754333761883619 1.6402 0.9463 3075232 SMP1_000250 COc1ccc(C[C@@H](N)C(=O)N[C@H]2[C@@H](O)[C@@H](O[C@@H]2CO)n3cnc4c(ncnc34)N(C)C)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 M04 compound treatment 0.469 0.491 1.15 0.429 0.44 1.21 -0.957 -0.93684214235377 -1.93001909634181 0.2494 0.0977 3075233 SMP1_000251 CC(C)[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c3ncn(C(C)C)c3n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 M05 compound treatment -0.286 -0.264 -0.62 -0.087 -0.0765 -0.21 0.467 0.48715785764623 1.00360981395214 0.0991 0.0826 353 SMP1_000252 Oc1cc(O)c2c(=O)c(O)c(oc2c1)c3ccc(O)c(O)c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 M06 compound treatment -0.182 -0.16 -0.38 -0.036 -0.0255 -0.07 -0.138 -0.11784214235377 -0.242770446390446 -0.3983 -0.8774 3199169 SMP1_000253 C[C@@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)c4ccc(O)c(O)c4)[C@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 M07 compound treatment 0.182 0.204 0.48 0.095 0.106 0.29 0.5 0.52015785764623 1.071594191789 1.0627 0.8789 3199170 SMP1_000254 COc1ccc2nccc([C@@H](O)[C@@H]3CC4CCN3C[C@H]4C=C)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 M08 compound treatment 0.167 0.189 0.44 0.083 0.0935 0.26 0.033 0.0531578576462297 0.109512238764234 0.4679 0.8921 3199171 SMP1_000255 CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)C=C(C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)C=CC=CC=C(C)[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N4CCCC[C@H]4C(=O)O2)OC)CC[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 M09 compound treatment -0.042 -0.0203 -0.05 0.0 0.0105 0.03 -0.169 -0.14884214235377 -0.306634558903867 -0.1879 -0.603 1011756 SMP1_000256 Oc1ccc2nc3ccc(=O)cc3oc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 M10 compound treatment -0.435 -0.413 -0.97 -0.545 -0.534 -1.47 -0.5 -0.47984214235377 -0.988538469934271 -1.98 -0.9803 1652119 SMP1_000257 Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 M11 compound treatment 0.609 0.631 1.48 0.3 0.311 0.85 1.781 1.80115785764623 2.70813580738837 2.9127 0.9092 2141060 SMP1_000258 CC(=CCO)C=CC=C(C)C=CC1=C(C)CCCC1(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 M12 compound treatment -0.409 -0.387 -0.91 -0.087 -0.0765 -0.21 -0.556 -0.53584214235377 -1.10390589899077 -1.2847 -0.888 3199172 SMP1_000259 C/C=C/1\C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@H]32 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 M13 compound treatment 0.192 0.214 0.5 0.111 0.122 0.33 0.143 0.16315785764623 0.336126831553794 0.6771 0.9802 3075417 SMP1_000260 COc1ccc(C=Cc2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 M14 compound treatment 0.36 0.382 0.9 0.087 0.0975 0.27 0.133 0.15315785764623 0.315525504936562 0.8553 0.8651 1380 SMP1_000261 NC(=O)c1ncn(n1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 M15 compound treatment 0.385 0.407 0.96 0.35 0.361 0.99 0.346 0.36615785764623 0.754333761883619 1.5598 0.9934 2141061 SMP1_000262 Cc1cc2nc3c(=O)[nH]c(=O)nc3n(C[C@@H](O)[C@@H](O)[C@@H](O)CO)c2cc1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 M16 compound treatment -0.286 -0.264 -0.62 -0.318 -0.307 -0.84 -0.6 -0.57984214235377 -1.1945517361066 -1.5365 -0.9665 2551 SMP1_000263 COc1cc(NC(C)CCCN)c2ncccc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 M17 compound treatment -0.65 -0.628 -1.48 -0.474 -0.463 -1.27 -0.71 -0.68984214235377 -1.42116632889616 -2.4092 -0.9981 3199174 SMP1_000264 COC1C=COC2(C)Oc3c(C2=O)c4c(O)c(C=NN5CCN(C)CC5)c(NC(=O)C(=CC=CC(C)C(O)C(C)C(O)C(C)C(C1C)C(=O)OC)C)c(O)c4c(O)c3C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 M18 compound treatment 1.571 1.59 2.95 0.098 0.109 0.3 0.519 0.53915785764623 1.11073671236175 2.5148 0.795 2141062 SMP1_000265 CC[C@@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@H](C)[C@H](O)C(C)C)[C@@H](C)OC(=O)C2COC(=O)CNC(=O)/C=C/[C@](O)(CCl)[C@@H](C)Oc3ccc(cc3)[C@H](NC1=O)C(=O)N(C)[C@@H](Cc4ccccc4)C(=O)N[C@H]([C@@H](C)O)C(=O)N2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 M19 compound treatment 0.045 0.0667 0.16 -0.024 -0.0135 -0.04 -0.067 -0.0468421423537703 -0.0965010274080934 0.0135 0.0717 291 SMP1_000266 CC[C@H](CO)Nc1nc(NCc2ccccc2)c3ncn(C(C)C)c3n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 M20 compound treatment -0.16 -0.138 -0.33 -0.174 -0.163 -0.45 -0.071 -0.0508421423537703 -0.104741558054986 -0.5077 -0.8994 2141063 SMP1_000267 N[C@@H](CCCNC=NNO)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 M21 mock treatment 0.143 0.165 0.39 0.227 0.238 0.65 -0.031 -0.0108421423537703 -0.0223362515860555 0.5876 0.7738 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 M22 mock treatment 0.192 0.214 0.5 0.286 0.297 0.81 0.483 0.50315785764623 1.03657193653971 1.3591 0.9632 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 M23 mock treatment 0.522 0.544 1.28 0.333 0.344 0.94 0.563 0.58315785764623 1.20138254947757 1.977 0.9922 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 M24 mock treatment -0.357 -0.335 -0.79 -0.323 -0.312 -0.86 0.19 0.21015785764623 0.432953066654788 -0.7012 -0.5638 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 N01 compound treatment 0.074 0.0957 0.23 -0.136 -0.125 -0.34 -0.038 -0.0178421423537703 -0.0367571802181184 -0.0903 -0.2186 1523 SMP1_000268 CC(C)(C)NCC(O)c1ccc(O)c(CO)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 N02 compound treatment 0.783 0.805 1.89 0.636 0.647 1.78 1.333 1.35315785764623 2.40549705405156 3.5074 0.991 3471131 SMP1_000269 CCC(C1CCC(C)C(O1)C(C)C(O)C(C)C(=O)C(CC)C2OC3(OC4(CCC(C)(O4)C5CCC(O)(CC)C(C)O5)C(O)C=C3)C(C)CC2C)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 N03 compound treatment 0.192 0.214 0.5 0.619 0.63 1.73 0.321 0.34115785764623 0.702830445340537 1.6947 0.8764 3075421 SMP1_000270 CN1[C@H]2C[C@@H](C[C@@H]1[C@H]3O[C@H]32)OC(=O)[C@H](CO)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 N04 compound treatment -0.393 -0.371 -0.87 0.25 0.261 0.72 0.172 0.19215785764623 0.395870678743769 0.1375 0.1149 3199176 SMP1_000271 OC[C@H]1O[C@@H](Oc2cccc3[C@@H]([C@@H]4c5cccc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)c5C(=O)c7c(O)cc(cc47)C(=O)O)c8cc(cc(O)c8C(=O)c23)C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 N05 compound treatment 0.227 0.249 0.58 0.15 0.161 0.44 -0.133 -0.11284214235377 -0.232469783081829 0.4582 0.5961 429 SMP1_000272 NCCc1c[nH]c2ccc(O)cc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 N06 compound treatment -0.095 -0.0733 -0.17 0.174 0.185 0.51 0.0 0.0201578576462297 0.0415278609273661 0.2171 0.4041 2141064 SMP1_000273 COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CCN3C)CC1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 N07 compound treatment 0.043 0.0647 0.15 0.35 0.361 0.99 0.241 0.26115785764623 0.538019832402675 0.9704 0.8531 3069775 SMP1_000274 CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 N08 compound treatment -0.346 -0.324 -0.76 -0.417 -0.406 -1.12 -0.367 -0.34684214235377 -0.714540825925076 -1.4979 -0.9792 3199177 SMP1_000275 C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@]61CC[C@@H](C)CO6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 N09 compound treatment 0.44 0.462 1.09 0.524 0.535 1.47 0.425 0.44515785764623 0.917084242159758 2.0045 0.9807 795 SMP1_000276 CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@]3(O)[C@@H](O[C@H](C)CC3=O)O[C@@H]2[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 N10 compound treatment -1.667 -1.65 -3.87 -1.333 -1.32 -3.63 -1.204 -1.18384214235377 -2.43887186378746 -5.7407 -0.9826 2141065 SMP1_000277 CCCCCCCCCCCCCC=C[C@@H](O)[C@@H](N)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 N11 compound treatment 0.043 0.0647 0.15 0.2 0.211 0.58 0.074 0.0941578576462297 0.193977677894888 0.5338 0.8489 688 SMP1_000278 CO[C@H]1[C@H](O)CC(=O)O[C@@H](C)CC=CC=C[C@H](O[C@H]2CC[C@@H]([C@@H](C)O2)N(C)C)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]3O[C@H](C)[C@@H](O[C@H]4C[C@@](C)(O)[C@H](O)[C@H](C)O4)[C@@H]([C@H]3O)N(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 N12 compound treatment 0.267 0.289 0.68 0.435 0.446 1.22 0.778 0.79815785764623 1.64431107174807 2.0482 0.9484 3075481 SMP1_000279 CN[C@H]1C[C@H]2O[C@@](C)([C@H]1OC)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 N13 compound treatment 0.222 0.244 0.57 0.0 0.0105 0.03 0.148 0.16815785764623 0.346427494862411 0.5477 0.817 3075482 SMP1_000280 CC[C@H](C=C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 N14 compound treatment 0.348 0.37 0.87 0.238 0.249 0.68 0.786 0.80615785764623 1.66079213304186 1.8552 0.9298 324 SMP1_000281 Cn1cnc2c(NCc3ccccc3)nc(NCCO)nc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 N15 compound treatment 0.308 0.33 0.78 0.227 0.238 0.65 0.346 0.36615785764623 0.754333761883619 1.2601 0.9973 1149 SMP1_000282 CN(N=O)C(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 N16 compound treatment 0.2 0.222 0.52 0.048 0.0585 0.16 -0.019 0.0011578576462297 0.00238534035462384 0.3953 0.7244 1241 SMP1_000283 NC(=N)NS(=O)(=O)c1ccc(N)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 N17 compound treatment 0.304 0.326 0.77 0.474 0.485 1.33 0.154 0.17415785764623 0.35878829083275 1.4181 0.899 799 SMP1_000284 Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 N18 compound treatment 0.667 0.689 1.62 0.7 0.711 1.95 0.0 0.0201578576462297 0.0415278609273661 2.0865 0.8223 3199269 SMP1_000285 C[C@H](O)[C@H](O)[C@H]1CNc2[nH]c(N)nc(=O)c2N1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 N19 compound treatment 0.182 0.204 0.48 0.25 0.261 0.72 0.147 0.16715785764623 0.344367362200687 0.8888 0.958 197 SMP1_000286 O[C@@H]1CN2CCC[C@@H](O)[C@@H]2[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 N20 compound treatment -0.038 -0.0163 -0.04 -0.077 -0.0665 -0.18 0.273 0.29315785764623 0.60394407757782 0.2211 0.3497 999 SMP1_000287 CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 N21 mock treatment 0.167 0.189 0.44 0.171 0.182 0.5 0.286 0.30615785764623 0.630725802180222 0.9084 0.989 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 N22 mock treatment -0.091 -0.0693 -0.16 0.35 0.361 0.99 -0.108 -0.0878421423537703 -0.180966466538748 0.3733 0.3659 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 N23 mock treatment -0.167 -0.145 -0.34 -0.045 -0.0345 -0.09 0.039 0.0591578576462297 0.121873034734574 -0.1817 -0.4844 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 N24 mock treatment -0.207 -0.185 -0.44 0.208 0.219 0.6 -0.211 -0.19084214235377 -0.393160130696245 -0.132 -0.1572 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 O01 compound treatment -0.129 -0.107 -0.25 -0.16 -0.149 -0.41 0.029 0.0491578576462297 0.101271708117341 -0.3244 -0.6586 3199270 SMP1_000288 CN(C)[C@H]1[C@@H]2CC3C(=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N)C(=O)c4c(O)cccc4[C@@]3(C)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 O02 compound treatment 0.04 0.0617 0.15 -0.08 -0.0695 -0.19 0.158 0.17815785764623 0.367028821479643 0.1855 0.4231 2141066 SMP1_000289 CC[C@H]1O[C@@H]2O[C@@H](/C=C/C=C/C=C/c3oc(=O)cc(OC)c3C)[C@H](O)[C@]2(C)[C@@]1(C)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 O03 compound treatment 0.087 0.109 0.26 -0.087 -0.0765 -0.21 0.0 0.0201578576462297 0.0415278609273661 0.0503 0.1507 2141067 SMP1_000290 OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2c(O)cc3oc4cc(O)c(O)cc4c(=O)c3c2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 O04 compound treatment 0.043 0.0647 0.15 0.2 0.211 0.58 -0.033 -0.0128421423537703 -0.026456516909502 0.4065 0.679 856 SMP1_000291 Cn1c(=O)n(C)c2nc[nH]c2c1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 O05 compound treatment 0.577 0.599 1.41 0.762 0.773 2.12 0.276 0.29615785764623 0.61012447556299 2.3909 0.9127 1000110 SMP1_000292 CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)c6cc(OC)c(OC)c(OC)c6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 O06 compound treatment 0.149 0.171 0.4 0.13 0.141 0.39 0.31 0.33015785764623 0.680168986061581 0.8474 0.9639 3075485 SMP1_000293 O=c1cc[nH]c(=S)[nH]1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 O07 compound treatment -0.7 -0.678 -1.6 -0.818 -0.807 -2.22 -0.431 -0.41084214235377 -0.846389316275365 -2.6909 -0.9406 312 SMP1_000294 CCCCC[C@H](O)/C=C/[C@H]1OC(O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 O08 compound treatment -0.108 -0.0863 -0.2 -0.045 -0.0345 -0.09 0.786 0.80615785764623 1.66079213304186 0.7869 0.4696 3199272 SMP1_000295 C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]23C)O[C@@]61CCC(C)CO6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 O09 compound treatment 0.609 0.631 1.48 -0.174 -0.163 -0.45 0.692 0.71215785764623 1.46713966283987 1.4443 0.6767 1813 SMP1_000296 N[C@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 O10 compound treatment 0.241 0.263 0.62 0.077 0.0875 0.24 0.282 0.30215785764623 0.622485271533329 0.855 0.9401 3075541 SMP1_000297 O=C1CNC2(CCN(CCc3ccccc3)CC2)O1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 O11 compound treatment -0.038 -0.0163 -0.04 0.125 0.136 0.37 0.257 0.27715785764623 0.570981954990248 0.5225 0.7652 909 SMP1_000298 COc1ccc2cc3-c4cc5OCOc5cc4CC[n+]3cc2c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 O12 compound treatment -0.173 -0.151 -0.36 0.083 0.0935 0.26 -0.018 0.0021578576462297 0.00444547301634711 -0.0546 -0.1243 2141068 SMP1_000299 OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 O13 compound treatment 1.094 1.12 2.51 0.5 0.511 1.4 0.758 0.77815785764623 1.60310841851361 3.1855 0.9673 1002008 SMP1_000300 C[C@@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]2C[C@@H](O)[C@]1(O)C(=O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 O14 compound treatment 0.208 0.23 0.54 0.2 0.211 0.58 0.543 0.56315785764623 1.1601798962431 1.3158 0.9368 3075542 SMP1_000301 Nc1nc(N)c(nc1Cl)C(=O)NC(=N)NCc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 O15 compound treatment -0.125 -0.103 -0.24 -0.292 -0.281 -0.77 -0.242 -0.22184214235377 -0.457024243209666 -0.8507 -0.9141 3199275 SMP1_000302 C[C@H]1O[C@@H](O[C@@H]2C[C@@H]3O[C@@](O)(C[C@H](O)[C@H]3C(=O)O)C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@@H](C)[C@H](C)[C@H](O)[C@@H](C)C=CC=CC=CC=CC=CC=CC=C2)[C@@H](O)[C@@H](N)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 O16 compound treatment 0.0 0.0217 0.05 0.0 0.0105 0.03 -0.011 0.0091578576462297 0.01886640164841 0.057 0.9263 3075543 SMP1_000303 C[C@H](C=C(C)C=CC(=O)NO)C(=O)c1ccc(cc1)N(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 O17 compound treatment 0.462 0.484 1.14 0.429 0.44 1.21 0.088 0.10815785764623 0.222819535159014 1.4828 0.8857 1075 SMP1_000304 CCN(Cc1ccncc1)C(=O)C(CO)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 O18 compound treatment 1.462 1.48 2.86 0.318 0.329 0.9 1.0 1.02015785764623 2.10166052265064 3.3863 0.9245 1040 SMP1_000305 CC(C)CC1NC(=O)C(CCCN)NC(=O)C(NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(Cc3ccccc3)NC(=O)C(Cc4ccccc4)NC(=O)C5CCCN5C(=O)C(Cc6ccccc6)NC1=O)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 O19 compound treatment 1.107 1.13 2.53 0.708 0.719 1.97 0.672 0.69215785764623 1.42593700960541 3.4214 0.9751 3199276 SMP1_000306 CC(C)CCCCCCCCCCC/C=C/C(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CC(O)[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3ccc(=O)[nH]c3=O)O[C@H]1O[C@@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4NC(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 O20 compound treatment 0.107 0.129 0.3 0.407 0.418 1.15 -0.167 -0.14684214235377 -0.302514293580421 0.6625 0.541 1000019 SMP1_000307 CO[C@@]12[C@H]3N[C@H]3CN2C4=C([C@H]1COC(=O)N)C(=O)C(=C(C)C4=O)N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 O21 mock treatment -0.121 -0.0993 -0.23 -0.348 -0.337 -0.93 0.098 0.11815785764623 0.243420861776247 -0.5297 -0.5369 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 O22 mock treatment 0.077 0.0987 0.23 0.125 0.136 0.37 0.066 0.0861578576462297 0.177496616601102 0.4515 0.9538 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 O23 mock treatment 0.207 0.229 0.54 0.091 0.102 0.28 0.053 0.0731578576462297 0.1507148919987 0.5587 0.8947 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 O24 mock treatment 0.15 0.172 0.4 0.138 0.149 0.41 0.077 0.0971578576462297 0.200158075880058 0.5844 0.961 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 P01 compound treatment -0.103 -0.0813 -0.19 -0.179 -0.168 -0.46 0.059 0.0791578576462297 0.163075687969039 -0.2836 -0.5383 2141069 SMP1_000308 CC(=O)C1=C(O)[C@]2(C)C(=CC1=O)Oc3c2c(O)c(C)c(O)c3C(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 P02 compound treatment 0.024 0.0457 0.11 0.167 0.178 0.49 0.138 0.15815785764623 0.325826168245178 0.5318 0.8917 3075548 SMP1_000309 C[C@@H]1CC[C@]2(CO)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@H]1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 P03 compound treatment -0.111 -0.0893 -0.21 0.125 0.136 0.37 0.139 0.15915785764623 0.327886300906901 0.283 0.5251 3199277 SMP1_000310 CCCC(NC)C(=O)NC1C(O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)C(O)C6NC(=O)C(NC(=O)C4NC(=O)C(CC(=O)N)NC1=O)c7ccc(O)c(c7)-c8c(O)cc(O)cc8C(NC6=O)C(=O)O)c3OC9OC(CO)C(O)C(O)C9OC%10CC(C)(N)C(O)C(C)O%10)c(Cl)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 P04 compound treatment 0.125 0.147 0.34 -0.2 -0.189 -0.52 0.069 0.0891578576462297 0.183677014586272 0.0047 0.0072 3075550 SMP1_000311 COc1ccc(cc1OC)C(=O)O[C@H]2CC[C@@]3(C)C4CC[C@@H]5C3(CC6(O)[C@@H]7CN8C[C@@H](C)CC[C@H]8[C@@](C)(O)C7(O)[C@@H](O)CC56O)O[C@@]42O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 P05 compound treatment 0.083 0.105 0.25 0.591 0.602 1.65 0.388 0.40815785764623 0.840859333675997 1.5819 0.8456 1000109 SMP1_000312 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 P06 compound treatment 0.92 0.942 2.22 0.154 0.165 0.45 0.414 0.43415785764623 0.894422782880802 2.0564 0.8458 3177546 SMP1_000313 CCC1(O)CC2CN(C1)CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)C7[C@@]86CCN9CC=C[C@](CC)([C@H]98)[C@@H](OC(=O)C)[C@]7(O)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 P07 compound treatment -0.1 -0.0783 -0.18 -0.037 -0.0265 -0.07 -0.053 -0.0328421423537703 -0.0676591701439675 -0.1874 -0.8953 3069234 SMP1_000314 CC[C@]1(CCCN2CCc3c4[C@@H]21)C[C@](O)(C(=O)OC)n4c5ccccc35 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 P08 compound treatment 0.793 0.815 1.92 0.808 0.819 2.25 0.238 0.25815785764623 0.531839434417505 2.7121 0.9033 3177541 SMP1_000315 CCC1(O)CC2CN(C1)CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C=O)C7[C@@]86CCN9CC=C[C@](CC)([C@H]98)[C@@H](OC(=O)C)[C@]7(O)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 P09 compound treatment -0.073 -0.0513 -0.12 0.0 0.0105 0.03 0.152 0.17215785764623 0.354668025509304 0.1518 0.4038 1000116 SMP1_000316 CC(=O)CC(c1ccccc1)c2c(O)c3ccccc3oc2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 P10 compound treatment -0.312 -0.29 -0.68 -0.5 -0.489 -1.34 -0.75 -0.72984214235377 -1.50357163536509 -2.0389 -0.9573 3199278 SMP1_000317 C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)/C=C/C=C(\C)/C=C/[C@H]2C(=C[C@H](O)CC2(C)C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 P11 compound treatment 0.139 0.161 0.38 0.379 0.39 1.07 0.054 0.0741578576462297 0.152775024660423 0.9244 0.8071 2141070 SMP1_000318 C[C@H](CCC=C(C)C)c1ccc(C)c(O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 P12 compound treatment 0.024 0.0457 0.11 0.946 0.957 2.63 0.5 0.52015785764623 1.071594191789 2.1982 0.7739 1076 SMP1_000319 Cc1cccc(C)c1NC2=NCCCS2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 P13 compound treatment 0.444 0.466 1.1 0.222 0.233 0.64 0.152 0.17215785764623 0.354668025509304 1.2061 0.9159 3000363 SMP1_000320 COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 P14 compound treatment 0.366 0.388 0.91 0.407 0.418 1.15 0.5 0.52015785764623 1.071594191789 1.8076 0.9956 3068881 SMP1_000321 CCCOc1ccccc1c2nc(=O)c3[nH]nnc3[nH]2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 P15 compound treatment -0.214 -0.192 -0.45 -0.423 -0.412 -1.13 -0.278 -0.25784214235377 -0.531189019031704 -1.2222 -0.9184 1002031 SMP1_000322 C[C@H]1CCCC(=O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 P16 compound treatment 0.0 0.0217 0.05 0.087 0.0975 0.27 -0.065 -0.0448421423537703 -0.0923807620846468 0.1308 0.4542 3173242 SMP1_000323 Nc1nc2cc(Cl)ccc2o1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 P17 compound treatment -0.48 -0.458 -1.08 -0.364 -0.353 -0.97 -0.021 -8.42142353770302E-4 -0.00173492496882272 -1.1842 -0.8161 2076 SMP1_000324 CCCCC(C)C(OC(=O)CC(CC(=O)O)C(=O)O)C(CC(C)CC(O)CCCCC(O)CC(O)C(C)N)OC(=O)CC(CC(=O)O)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 P18 compound treatment -0.308 -0.286 -0.67 -0.304 -0.293 -0.81 -0.029 -0.0088421423537703 -0.0182159862626089 -0.865 -0.8231 3075553 SMP1_000325 O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c3ccc(O)c(O)c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 P19 compound treatment 0.067 0.0887 0.21 0.065 0.0755 0.21 0.231 0.25115785764623 0.517418505785442 0.539 0.9055 1002002 SMP1_000326 O[C@@H]1CC(=C[C@@H](O)[C@H]1O)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 P20 compound treatment 0.794 0.816 1.92 0.212 0.223 0.61 0.714 0.73415785764623 1.51246258139778 2.3341 0.9267 2141071 SMP1_000327 Nc1nc(=O)c2nc(cnc2[nH]1)[C@H](O)[C@H](O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 P21 mock treatment -0.053 -0.0313 -0.07 0.138 0.149 0.41 -0.154 -0.13384214235377 -0.275732568978018 0.0339 0.068 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 P22 mock treatment 0.233 0.255 0.6 0.071 0.0815 0.22 -0.108 -0.0878421423537703 -0.180966466538748 0.3708 0.5578 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 P23 mock treatment 0.433 0.455 1.07 0.138 0.149 0.41 0.771 0.79115785764623 1.62989014311601 1.7942 0.9008 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1461 P24 mock treatment 0.068 0.0897 0.21 0.061 0.0715 0.2 0.164 0.18415785764623 0.379389617449983 0.4543 0.9534 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 A01 compound treatment 0.115 0.136 0.32 0.389 0.398 1.09 0.2 0.235137305699482 0.484414043461113 1.0959 0.8851 1965040 CMLD1_000001 CCCC=C(CCC)[C@@H](NC(=O)c1ccccc1)c2ccc(cc2)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 A02 compound treatment -0.233 -0.212 -0.5 0.0 0.00894 0.02 1.136 1.17113730569948 2.26520978676102 1.0342 0.4459 1965041 CMLD1_000002 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccc(O)c(OC)c6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 A03 compound treatment 0.222 0.243 0.57 0.154 0.163 0.45 -0.094 -0.0588626943005181 -0.12126495908553 0.5187 0.7044 1965042 CMLD1_000003 CCCC=C(CCC)[C@@H](NC(=O)c1cccs1)c2ccc(cc2)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 A04 compound treatment -0.37 -0.349 -0.82 -0.257 -0.248 -0.68 0.049 0.0841373056994819 0.173334011540898 -0.7673 -0.7099 1965043 CMLD1_000004 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]3[C@H](CC(=O)C(=O)N4CCCC4)C(=O)C=C3CN1C(=O)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 A05 compound treatment 0.05 0.0711 0.17 0.0 0.00894 0.02 -0.152 -0.116862694300518 -0.24075265346548 -0.0282 -0.0959 1965044 CMLD1_000005 CCCC=C(CCC)[C@@H](NC(=O)c1ccc(cc1)C(F)(F)F)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 A06 compound treatment -0.372 -0.351 -0.83 -0.136 -0.127 -0.35 -0.348 -0.312862694300518 -0.644538655163241 -1.0503 -0.9514 1965045 CMLD1_000006 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCc7c[nH]c8ccc(OC)cc78 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 A07 compound treatment 0.333 0.354 0.83 0.148 0.157 0.43 0.273 0.308137305699482 0.634803727766912 1.0964 0.968 1965046 CMLD1_000007 CCCC=C(CCC)[C@@H](NS(=O)(=O)c1ccc(cc1)c2ccccc2)c3ccc(cc3)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 A08 compound treatment 0.227 0.248 0.58 -0.55 -0.541 -1.49 0.188 0.223137305699482 0.459692451520434 -0.2559 -0.154 1965047 CMLD1_000008 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6cc(F)c(F)c(F)c6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 A09 compound treatment 0.034 0.0551 0.13 0.238 0.247 0.68 -0.143 -0.107862694300518 -0.22221145950997 0.3383 0.4662 1965048 CMLD1_000009 CCCCC=C[C@@H](NC(=O)Oc1cccc(c1)C(F)(F)F)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 A10 compound treatment 0.467 0.488 1.15 -0.174 -0.165 -0.45 -0.419 -0.383862694300518 -0.790808074145594 -0.0555 -0.0378 1965049 CMLD1_000010 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CCc6c[nH]c7ccc(OC)cc67 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 A11 compound treatment 0.056 0.0771 0.18 0.316 0.325 0.89 -0.087 -0.0518626943005181 -0.106844030453467 0.5585 0.6089 1965050 CMLD1_000011 C[C@]1(C[C@H]1C2CCCCC2)[C@@H](NC(=O)c3cccs3)c4ccc(cc4)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 A12 compound treatment -0.529 -0.508 -1.19 -0.273 -0.264 -0.73 -0.895 -0.859862694300518 -1.77143122112587 -2.1314 -0.9446 1965051 CMLD1_000012 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccc(C)o6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 A13 compound treatment 0.0 0.0211 0.05 0.304 0.313 0.86 0.0 0.0351373056994819 0.072387511116458 0.5669 0.6559 1965052 CMLD1_000013 CCCC=C(CCC)[C@@H](NC(=O)OCC(C)C)c1ccccc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 A14 compound treatment -0.471 -0.45 -1.06 -0.611 -0.602 -1.65 -0.316 -0.280862694300518 -0.578614409988097 -1.9002 -0.9281 1965053 CMLD1_000014 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CCc6ccc(OC)c(Br)c6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 A15 compound treatment 0.208 0.229 0.54 0.25 0.259 0.71 -0.031 0.0041373056994819 0.00852339860303651 0.7269 0.8143 1965054 CMLD1_000015 CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c2ccco2)c3ccc(cc3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 A16 compound treatment -0.185 -0.164 -0.39 0.184 0.193 0.53 0.423 0.458137305699482 0.943823627025403 0.6284 0.5469 1965055 CMLD1_000016 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6cccc7ccccc67 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 A17 compound treatment 0.0 0.0211 0.05 -0.171 -0.162 -0.45 4.045 4.08013730569948 3.48413073394192 1.7832 0.5076 1965056 CMLD1_000017 CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)C(C)(C)C)c2ccc(cc2)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 A18 compound treatment -0.5 -0.479 -1.13 -0.435 -0.426 -1.17 -0.061 -0.0258626943005181 -0.0532805812486617 -1.3571 -0.8348 1965057 CMLD1_000018 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccc(C)c(F)c6F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 A19 compound treatment -0.1 -0.0789 -0.19 -0.4 -0.391 -1.07 -0.226 -0.190862694300518 -0.393202470433002 -0.9545 -0.8235 1965058 CMLD1_000019 CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c2cccs2)c3ccc(Cl)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 A20 compound treatment -0.467 -0.446 -1.05 -0.545 -0.536 -1.47 -0.156 -0.120862694300518 -0.248993184112373 -1.5998 -0.8764 1965059 CMLD1_000020 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccc(OC)c(OC)c6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 A21 compound treatment 0.263 0.284 0.67 0.2 0.209 0.57 0.0 0.0351373056994819 0.072387511116458 0.7591 0.8587 1965060 CMLD1_000021 C[C@]1(C[C@H]1C2CCCCC2)[C@@H](NC(=O)Cc3ccccc3)c4ccc(cc4)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 A22 mock treatment -0.5 -0.479 -1.13 -0.28 -0.271 -0.74 0.156 0.191137305699482 0.393768206345289 -0.8531 -0.6064 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 A23 mock treatment -0.053 -0.0319 -0.08 0.0 0.00894 0.02 0.392 0.427137305699482 0.879959514511982 0.4789 0.5421 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 A24 mock treatment -0.25 -0.229 -0.54 -0.235 -0.226 -0.62 -0.053 -0.0178626943005181 -0.0367995199548755 -0.6907 -0.8394 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 B01 compound treatment 0.083 0.104 0.24 0.313 0.322 0.88 0.737 0.772137305699482 1.59070528280651 1.5705 0.8552 1965061 CMLD1_000022 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccc(O)c(OC)c6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 B02 compound treatment 0.1 0.121 0.28 0.875 0.884 2.43 0.379 0.414137305699482 0.853177789909579 2.0594 0.7951 1965062 CMLD1_000023 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCN7CNCC7=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 B03 compound treatment 1.063 1.08 2.48 1.0 1.01 2.77 0.553 0.588137305699482 1.21164087304943 3.7294 0.954 1965063 CMLD1_000024 COCCn1c(cc2[C@H]3[C@H](CN(C(=O)c4ccccc4)[C@@]3(Cc5ccccc5)C(=O)OC)Cc21)C(=O)N6CCCC6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 B04 compound treatment 0.111 0.132 0.31 0.261 0.27 0.74 -0.2 -0.164862694300518 -0.339639021228197 0.4116 0.4715 1965064 CMLD1_000025 CCOC(=O)N(CC[C@H]1C[C@@H]1[C@H](NP(=O)(c2ccccc2)c3ccccc3)C4(CC(=C)c5ccccc5)CC4)S(=O)(=O)c6ccc(C)cc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 B05 compound treatment -0.268 -0.247 -0.58 0.095 0.104 0.29 -0.139 -0.103862694300518 -0.213970928863077 -0.294 -0.4312 1965065 CMLD1_000026 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccccn7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 B06 compound treatment 0.642 0.663 1.56 0.273 0.282 0.77 0.073 0.108137305699482 0.222777195422257 1.4765 0.8409 1965066 CMLD1_000027 CC(NP(=O)(c1ccccc1)c2ccccc2)C3(CC(=C)c4ccccc4)CC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 B07 compound treatment 0.0 0.0211 0.05 0.619 0.628 1.73 0.065 0.100137305699482 0.206296134128471 1.144 0.658 1965067 CMLD1_000028 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCc7ccccn7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 B08 compound treatment 0.933 0.954 2.24 0.238 0.247 0.68 -0.077 -0.0418626943005181 -0.0862427038362341 1.6378 0.698 1965068 CMLD1_000029 COC(=O)C1(C)NCC2=C(C)C(=O)C(C)C2=C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 B09 compound treatment 0.267 0.288 0.68 0.0 0.00894 0.02 0.296 0.331137305699482 0.682186778986547 0.7994 0.831 1965069 CMLD1_000030 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCF 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 B10 compound treatment 0.133 0.154 0.36 0.0 0.00894 0.02 0.176 0.211137305699482 0.434970859579754 0.4746 0.8374 1965070 CMLD1_000031 COC(=O)C1(Cc2ccccc2)NCC3=C(C(C)C)C(=O)C(C)C3=C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 B11 compound treatment 0.875 0.896 2.11 0.048 0.0569 0.16 0.056 0.0911373056994819 0.187754940172961 1.4158 0.6672 1965071 CMLD1_000032 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccc(cc6)S(=O)(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 B12 compound treatment 0.194 0.215 0.51 0.3 0.309 0.85 -0.337 -0.301862694300518 -0.621877195884286 0.4232 0.3625 1965072 CMLD1_000033 CCCc1cc2C3C(CN(C(=O)c4ccccc4)C3(C)C(=O)OC)C(C)c2n1CCc5ccc(Cl)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 B13 compound treatment -0.038 -0.0169 -0.04 0.105 0.114 0.31 0.1 0.135137305699482 0.278400777288785 0.3186 0.757 1965073 CMLD1_000034 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CC7CC7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 B14 compound treatment 0.074 0.0951 0.22 0.353 0.362 0.99 0.286 0.321137305699482 0.661585452369314 1.0853 0.8931 1965074 CMLD1_000035 COc1ccc(COC2OC[C@]3(C)[C@@H]4[C@H]2CCC5C(CO)C(CO)[C@@H](C)C(=C54)CN3C(=O)OC(C)(C)C)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 B15 compound treatment 0.552 0.573 1.35 0.529 0.538 1.48 0.206 0.241137305699482 0.496774839431453 1.9186 0.9307 1965075 CMLD1_000036 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6cc(C)n(C)n6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 B16 compound treatment 0.226 0.247 0.58 0.333 0.342 0.94 0.483 0.518137305699482 1.0674315867288 1.4944 0.9727 1965076 CMLD1_000037 CC1(C)C(=O)C(=C2CN3C(=O)N(CCc4ccccc4)C(=O)C3(Cc5ccc(F)cc5)C=C21)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 B17 compound treatment -0.455 -0.434 -1.02 -0.4 -0.391 -1.07 -0.39 -0.354862694300518 -0.731064226955619 -1.6318 -0.9874 1965077 CMLD1_000038 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 B18 compound treatment -0.043 -0.0219 -0.05 0.4 0.409 1.12 0.026 0.0611373056994819 0.125950960321263 0.6917 0.6111 1965078 CMLD1_000039 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccccn7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 B19 compound treatment 0.167 0.188 0.44 0.263 0.272 0.75 0.415 0.450137305699482 0.927342565731617 1.2223 0.9621 1965079 CMLD1_000040 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5C[C@H](O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 B20 compound treatment -0.187 -0.166 -0.39 -0.259 -0.25 -0.69 0.545 0.580137305699482 1.19515981175564 0.068 0.0475 1965080 CMLD1_000041 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6c(O)c(C)cnc6CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 B21 compound treatment 0.667 0.688 1.62 0.217 0.226 0.62 0.185 0.220137305699482 0.453512053535264 1.5549 0.8676 1965081 CMLD1_000042 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCN7CNCC7=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 B22 mock treatment 0.071 0.0921 0.22 -0.087 -0.0781 -0.21 0.235 0.270137305699482 0.556518686621428 0.3226 0.5084 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 B23 mock treatment 0.118 0.139 0.33 -0.043 -0.0341 -0.09 0.263 0.298137305699482 0.614202401149679 0.4895 0.6971 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 B24 mock treatment 0.105 0.126 0.3 0.2 0.209 0.57 0.682 0.717137305699482 1.47739798641173 1.3557 0.8407 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 C01 compound treatment -0.1 -0.0789 -0.19 0.278 0.287 0.79 0.1 0.135137305699482 0.278400777288785 0.5088 0.5941 1965082 CMLD1_000043 CCCC=C(CCC)[C@@H](NS(=O)(=O)CC1(CCC2CC1=O)C2(C)C)c3ccc(cc3)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 C02 compound treatment -0.333 -0.312 -0.73 -0.588 -0.579 -1.59 0.238 0.273137305699482 0.562699084606597 -1.0173 -0.5528 1965083 CMLD1_000044 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccc(C)o7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 C03 compound treatment -0.04 -0.0189 -0.04 0.05 0.0589 0.16 0.25 0.285137305699482 0.587420676547277 0.407 0.6662 1965084 CMLD1_000045 CCCC=C(CCC)[C@@H](NC(=O)CCc1ccccc1)c2ccc(cc2)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 C04 compound treatment -0.222 -0.201 -0.47 0.167 0.176 0.48 -0.13 -0.0948626943005181 -0.195429734907568 -0.1066 -0.1514 1965085 CMLD1_000046 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 C05 compound treatment -0.25 -0.229 -0.54 0.148 0.157 0.43 0.121 0.156137305699482 0.321663563184974 0.1238 0.1627 1965086 CMLD1_000047 CCCC=C(CCC)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 C06 compound treatment -0.095 -0.0739 -0.17 -0.222 -0.213 -0.59 -0.652 -0.616862694300518 -1.27081898432712 -1.172 -0.8313 1965087 CMLD1_000048 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]3[C@H](CC(=O)C(=O)N(C)C)C(=O)C=C3CN1C(=O)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 C07 compound treatment 0.571 0.592 1.39 0.6 0.609 1.67 0.068 0.103137305699482 0.212476532113641 1.8929 0.8653 1965088 CMLD1_000049 CCCCC=C[C@@H](NC(=O)CCc1ccccc1)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 C08 compound treatment -0.294 -0.273 -0.64 -0.44 -0.431 -1.18 0.158 0.193137305699482 0.397888471668735 -0.8247 -0.5871 1965089 CMLD1_000050 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6c(C)onc6c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 C09 compound treatment 0.455 0.476 1.12 0.185 0.194 0.53 0.944 0.979137305699482 2.01715274378323 2.1189 0.8948 1965090 CMLD1_000051 CCC[C@@H]1C[C@@]1(CCC)[C@@H](NC(=O)c2ccc(cc2)c3ccccc3)c4cccc(Cl)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 C10 compound treatment -0.6 -0.579 -1.36 -0.786 -0.777 -2.14 -1.053 -1.01786269430052 -2.09693218167815 -3.2296 -0.9823 1965091 CMLD1_000052 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccsc6Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 C11 compound treatment 0.444 0.465 1.09 0.4 0.409 1.12 0.125 0.160137305699482 0.329904093831867 1.4709 0.9178 1965092 CMLD1_000053 C[C@]1(C[C@H]1C2CCCCC2)[C@@H](NC(=O)c3ccccc3)c4ccc(cc4)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 C12 compound treatment -0.722 -0.701 -1.65 -0.73 -0.721 -1.98 -0.957 -0.921862694300518 -1.89915944615272 -3.1923 -0.9971 1965093 CMLD1_000054 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5C[C@H](O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 C13 compound treatment -0.071 -0.0499 -0.12 0.19 0.199 0.55 0.5 0.535137305699482 1.1024538419781 0.8844 0.7154 1965094 CMLD1_000055 CCCCC=C[C@@H](NC(=O)c1ccccc1)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 C14 compound treatment -0.667 -0.646 -1.52 -0.355 -0.346 -0.95 -0.739 -0.703862694300518 -1.45005052589704 -2.2634 -0.9817 1965095 CMLD1_000056 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7cc(F)cc8COCOc78 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 C15 compound treatment -0.519 -0.498 -1.17 0.0 0.00894 0.02 -0.192 -0.156862694300518 -0.323157959934411 -0.8486 -0.6983 1965096 CMLD1_000057 CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c2ccc(cc2)c3ccccc3)c4ccc(cc4)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 C16 compound treatment -0.607 -0.586 -1.38 -0.333 -0.324 -0.89 -0.568 -0.532862694300518 -1.09776784074236 -1.9436 -0.9845 1965097 CMLD1_000058 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7cccc8ccccc78 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 C17 compound treatment -0.176 -0.155 -0.36 0.034 0.0429 0.12 0.333 0.368137305699482 0.758411687470308 0.2956 0.348 1965098 CMLD1_000059 C[C@]1(C[C@H]1C2CCCCC2)[C@@H](NS(=O)(=O)c3cccc4cccnc34)c5ccc(cc5)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 C18 compound treatment 0.176 0.197 0.46 -0.172 -0.163 -0.45 -0.304 -0.268862694300518 -0.553892818047417 -0.3107 -0.3656 1965099 CMLD1_000060 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCc7ccc(O)c(OC)c7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 C19 compound treatment 0.2 0.221 0.52 -0.148 -0.139 -0.38 -0.04 -0.0048626943005181 -0.010017795352473 0.0739 0.1145 1965100 CMLD1_000061 CC(C)(C)C(=O)N[C@@H](c1ccc(Cl)cc1)[C@]2(C)C[C@H]2C3CCCCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 C20 compound treatment -0.471 -0.45 -1.06 -0.464 -0.455 -1.25 -0.789 -0.753862694300518 -1.55305715898321 -2.2296 -0.9877 1965101 CMLD1_000062 CCCCC=C[C@@H](NC(=O)OCC#C)c1ccccc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 C21 compound treatment 0.15 0.171 0.4 0.103 0.112 0.31 0.353 0.388137305699482 0.799614340704774 0.8717 0.9208 1965060 CMLD1_000063 C[C@]1(C[C@H]1C2CCCCC2)[C@@H](NC(=O)Cc3ccccc3)c4ccc(cc4)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 C22 mock treatment 1.333 1.35 2.75 1.24 1.25 3.08 1.111 1.14613730569948 2.24199683109195 4.6589 0.9919 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 C23 mock treatment -0.125 -0.104 -0.24 0.12 0.129 0.35 0.367 0.402137305699482 0.8284561979689 0.5418 0.5803 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 C24 mock treatment -0.316 -0.295 -0.69 -0.484 -0.475 -1.31 -0.727 -0.691862694300518 -1.42532893395636 -1.9771 -0.9628 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 D01 compound treatment 0.0 0.0211 0.05 0.273 0.282 0.77 0.125 0.160137305699482 0.329904093831867 0.6664 0.7901 1965102 CMLD1_000064 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CCc6ccccn6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 D02 compound treatment 0.048 0.0691 0.16 -0.067 -0.0581 -0.16 -0.138 -0.102862694300518 -0.211910796201354 -0.1206 -0.3876 1965103 CMLD1_000065 COCCn1c(cc2[C@H]3[C@H](CN(C(=O)c4ccccc4)[C@@]3(Cc5ccc(F)cc5)C(=O)OC)Cc21)C(=O)N6CCCC6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 D03 compound treatment 0.292 0.313 0.74 0.64 0.649 1.78 0.133 0.168137305699482 0.346385155125654 1.6547 0.8442 1965104 CMLD1_000066 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccc(OC)c(OC)c7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 D04 compound treatment -0.083 -0.0619 -0.15 0.296 0.305 0.84 -0.249 -0.213862694300518 -0.440585521652637 0.1453 0.1517 1965105 CMLD1_000067 CCCC[C@H]1C[C@@H]1[C@H](NP(=O)(c2ccccc2)c3ccccc3)C4(CC(=C)c5ccccc5)CC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 D05 compound treatment 0.385 0.406 0.96 0.405 0.414 1.14 0.259 0.294137305699482 0.605961870502786 1.5581 0.9712 1965106 CMLD1_000068 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7nc8ccccc8[nH]7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 D06 compound treatment 0.25 0.271 0.64 0.125 0.134 0.37 0.077 0.112137305699482 0.23101772606915 0.7141 0.9253 1965107 CMLD1_000069 CC(=O)N1CC2(CC2)CC1c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 D07 compound treatment 0.364 0.385 0.91 0.0 0.00894 0.02 0.045 0.0801373056994819 0.165093480894005 0.6326 0.6867 1965108 CMLD1_000070 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCc7ccc(O)c(O)c7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 D08 compound treatment -0.053 -0.0319 -0.08 -0.031 -0.0221 -0.06 -0.038 -0.0028626943005181 -0.00589753002902641 -0.0817 -0.8457 1965109 CMLD1_000071 COC(=O)C1(C)NCC2=C(C(=O)C(C)C2=C1)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 D09 compound treatment 0.15 0.171 0.4 0.167 0.176 0.48 0.053 0.0881373056994819 0.181574542187792 0.6164 0.9413 1965110 CMLD1_000072 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCn7cc(nc7C)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 D10 compound treatment -0.059 -0.0379 -0.09 0.276 0.285 0.78 0.185 0.220137305699482 0.453512053535264 0.6624 0.7286 1965111 CMLD1_000073 COC(=O)C1(Cc2ccccc2)NCC3=C(C(=O)C(C)C3=C1)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 D11 compound treatment 0.611 0.632 1.49 0.016 0.0249 0.07 0.455 0.490137305699482 1.00974787220055 1.4811 0.8234 1965112 CMLD1_000074 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccccn6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 D12 compound treatment 0.9 0.921 2.17 0.545 0.554 1.52 0.5 0.535137305699482 1.1024538419781 2.7663 0.9644 1965113 CMLD1_000075 CCCc1cc2C3C(CN(C(=O)c4ccccc4)C3(C)C(=O)OC)C(C)c2n1Cc5ccco5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 D13 compound treatment 0.211 0.232 0.55 0.682 0.691 1.9 -0.074 -0.0388626943005181 -0.0800623058510643 1.3652 0.6905 1965057 CMLD1_000076 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccc(C)c(F)c6F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 D14 compound treatment 0.042 0.0631 0.15 0.69 0.699 1.92 -0.167 -0.131862694300518 -0.271654643391329 1.0377 0.5334 1965114 CMLD1_000077 C[C@@H]1C(CO)C(CO)C2CC[C@H]3C(OCc4ccc(F)cc4C(F)(F)F)OC[C@]5(C)[C@H]3C2=C1CN5C(=O)OC(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 D15 compound treatment 0.536 0.557 1.31 0.483 0.492 1.35 0.176 0.211137305699482 0.434970859579754 1.7882 0.9254 1965115 CMLD1_000078 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6cc(C)n(C)n6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 D16 compound treatment 0.36 0.381 0.9 0.114 0.123 0.34 -0.186 -0.150862694300518 -0.310797163964071 0.5332 0.5294 1965116 CMLD1_000079 CC(=C1[C@H]2C(=C(C1=O)c3ccccc3)CN4C(=O)N(CCc5ccccc5)C(=O)[C@]24Cc6ccc(F)cc6)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 D17 compound treatment 0.192 0.213 0.5 0.12 0.129 0.35 0.155 0.190137305699482 0.391708073683566 0.7202 0.9889 1965117 CMLD1_000080 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCSCCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 D18 compound treatment 0.263 0.284 0.67 -0.469 -0.46 -1.26 0.125 0.160137305699482 0.329904093831867 -0.1535 -0.1046 1965118 CMLD1_000081 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccc(cc7)S(=O)(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 D19 compound treatment 0.048 0.0691 0.16 -0.31 -0.301 -0.83 0.286 0.321137305699482 0.661585452369314 -0.0018 -0.0016 1965119 CMLD1_000082 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7cc(C)n(C)n7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 D20 compound treatment 0.118 0.139 0.33 0.344 0.353 0.97 0.192 0.227137305699482 0.467932982167327 1.019 0.9055 1965120 CMLD1_000083 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6cc(C)n(C)n6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 D21 compound treatment 0.294 0.315 0.74 0.276 0.285 0.78 0.0 0.0351373056994819 0.072387511116458 0.9218 0.853 1965121 CMLD1_000084 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCF 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 D22 mock treatment -0.059 -0.0379 -0.09 0.216 0.225 0.62 0.185 0.220137305699482 0.453512053535264 0.5672 0.735 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 D23 mock treatment 0.15 0.171 0.4 -0.062 -0.0531 -0.15 0.0 0.0351373056994819 0.072387511116458 0.19 0.4377 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 D24 mock treatment 0.263 0.284 0.67 0.531 0.54 1.48 0.033 0.0681373056994819 0.140371888953326 1.3235 0.8103 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 E01 compound treatment 0.054 0.0751 0.18 0.632 0.641 1.76 -0.026 0.0091373056994819 0.0188240619116529 1.1297 0.6382 1965122 CMLD1_000085 CCCC=C(CCC)[C@@H](NS(=O)(=O)c1cccc2cccnc12)c3ccc(cc3)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 E02 compound treatment -0.464 -0.443 -1.04 -0.647 -0.638 -1.75 -0.133 -0.0978626943005181 -0.201610132892737 -1.7301 -0.8442 1965123 CMLD1_000086 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccc(C)c(F)c6F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 E03 compound treatment 0.087 0.108 0.25 -0.111 -0.102 -0.28 0.179 0.214137305699482 0.441151257564924 0.2396 0.4122 1965124 CMLD1_000087 CCCC=C(CCC)[C@@H](NC(=O)c1ccc(cc1)C(F)(F)F)c2ccc(cc2)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 E04 compound treatment -0.577 -0.556 -1.31 -0.184 -0.175 -0.48 0.439 0.474137305699482 0.976785749612975 -0.4688 -0.2755 1965125 CMLD1_000088 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 E05 compound treatment 1.742 1.76 3.07 -0.125 -0.116 -0.32 -0.069 -0.0338626943005181 -0.0697616425424479 1.547 0.5014 1965126 CMLD1_000089 CCCC=C(CCC)[C@@H](NS(=O)(=O)c1ccc(cc1)C(F)(F)F)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 E06 compound treatment 1.167 1.19 2.59 -0.455 -0.446 -1.23 0.161 0.196137305699482 0.404068869653905 1.02 0.3527 1965127 CMLD1_000090 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccc(OC)c(OC)c6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 E07 compound treatment 0.227 0.248 0.58 -0.118 -0.109 -0.3 0.4 0.435137305699482 0.896440575805768 0.6815 0.6135 1965128 CMLD1_000091 CCCCC=C[C@@H](NC(=O)C(C)(C)C)c1ccccc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 E08 compound treatment -0.476 -0.455 -1.07 -0.85 -0.841 -2.31 -0.292 -0.256862694300518 -0.529171226106738 -2.2576 -0.8679 1965129 CMLD1_000092 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCCNc7ncc(cc7Cl)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 E09 compound treatment 0.25 0.271 0.64 0.28 0.289 0.79 0.208 0.243137305699482 0.500895104754899 1.1158 0.9832 1965130 CMLD1_000093 CCCC=C(CCC)[C@@H](NC(=O)c1ccc(cc1)C(=O)OC)c2ccc(cc2)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 E10 compound treatment -0.35 -0.329 -0.77 -0.652 -0.643 -1.77 -0.684 -0.648862694300518 -1.33674322950226 -2.2386 -0.9539 1965131 CMLD1_000094 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccc(OC(F)(F)F)cc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 E11 compound treatment 0.0 0.0211 0.05 0.105 0.114 0.31 -0.041 -0.00586269430051811 -0.0120779280141962 0.2025 0.6382 1965060 CMLD1_000095 C[C@]1(C[C@H]1C2CCCCC2)[C@@H](NC(=O)Cc3ccccc3)c4ccc(cc4)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 E12 compound treatment -0.389 -0.368 -0.87 0.032 0.0409 0.11 -0.667 -0.631862694300518 -1.30172097425297 -1.1863 -0.7569 1965132 CMLD1_000096 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CCc6ccccn6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 E13 compound treatment 0.057 0.0781 0.18 0.158 0.167 0.46 0.103 0.138137305699482 0.284581175273955 0.5352 0.9386 1965133 CMLD1_000097 CCCCC=C[C@@H](NC(=O)OCc1ccccc1Cl)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 E14 compound treatment -0.567 -0.546 -1.28 -0.333 -0.324 -0.89 0.026 0.0611373056994819 0.125950960321263 -1.1828 -0.7545 1965134 CMLD1_000098 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 E15 compound treatment 0.045 0.0661 0.16 -0.136 -0.127 -0.35 0.08 0.115137305699482 0.23719812405432 0.0252 0.056 1965135 CMLD1_000099 CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c2cccs2)c3ccc(cc3)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 E16 compound treatment -0.071 -0.0499 -0.12 -0.067 -0.0581 -0.16 -0.064 -0.0288626943005181 -0.0594609792338315 -0.1942 -0.9391 1965136 CMLD1_000100 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6cccc7ccccc67 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 E17 compound treatment 0.091 0.112 0.26 0.146 0.155 0.43 -0.087 -0.0518626943005181 -0.106844030453467 0.3364 0.6569 1965137 CMLD1_000101 CC(=CC1CCCCC1)[C@@H](NC(=O)c2cccnc2)c3ccc(cc3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 E18 compound treatment 1.0 1.02 2.4 -0.478 -0.469 -1.29 1.194 1.22913730569948 2.31719464306975 1.9806 0.5536 1965138 CMLD1_000102 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccc(OC(F)(F)F)cc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 E19 compound treatment 0.043 0.0641 0.15 0.429 0.438 1.2 0.424 0.459137305699482 0.945883759687126 1.3279 0.8634 1965139 CMLD1_000103 C[C@]1(C[C@H]1C2CCCCC2)[C@@H](NC(=O)c3ccc(cc3)c4ccccc4)c5ccc(Cl)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 E20 compound treatment -0.389 -0.368 -0.87 -0.318 -0.309 -0.85 0.032 0.0671373056994819 0.138311756291603 -0.9101 -0.7458 1965140 CMLD1_000104 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccsc6Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 E21 compound treatment -0.049 -0.0279 -0.07 -0.048 -0.0391 -0.11 -0.156 -0.120862694300518 -0.248993184112373 -0.2436 -0.8732 1965141 CMLD1_000105 CCC[C@@H]1C[C@@]1(CCC)[C@@H](NC(=O)c2ccccc2)c3cccc(Cl)c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 E22 mock treatment 0.0 0.0211 0.05 -0.5 -0.491 -1.35 -0.25 -0.214862694300518 -0.442645654314361 -1.0059 -0.7079 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 E23 mock treatment -0.125 -0.104 -0.24 -0.05 -0.0411 -0.11 -0.1 -0.0648626943005181 -0.133625755055869 -0.2834 -0.943 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 E24 mock treatment 0.056 0.0771 0.18 -0.212 -0.203 -0.56 -0.105 -0.0698626943005181 -0.143926418364486 -0.3005 -0.4974 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 F01 compound treatment 0.261 0.282 0.66 0.053 0.0619 0.17 0.36 0.395137305699482 0.814035269336837 0.9514 0.8942 1965142 CMLD1_000106 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CCN6CCOCC6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 F02 compound treatment -0.237 -0.216 -0.51 0.167 0.176 0.48 0.594 0.629137305699482 1.29610631218008 0.7342 0.4982 1965143 CMLD1_000107 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7cc(F)cc8COCOc78 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 F03 compound treatment 0.107 0.128 0.3 0.5 0.509 1.4 0.346 0.381137305699482 0.785193412072711 1.4347 0.8792 1965144 CMLD1_000108 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccc(OC)c(OC)c7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 F04 compound treatment 0.24 0.261 0.61 -0.143 -0.134 -0.37 -0.125 -0.0898626943005181 -0.185129071598951 0.0351 0.0474 1965145 CMLD1_000109 CCCC[C@H]1C[C@@H]1[C@H](NP(=O)(c2ccccc2)c3ccccc3)C4(CC(=C)c5cccc(OC)c5)CC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 F05 compound treatment -0.333 -0.312 -0.73 0.05 0.0589 0.16 -0.1 -0.0648626943005181 -0.133625755055869 -0.4072 -0.5336 1965146 CMLD1_000110 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccccn7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 F06 compound treatment 0.632 0.653 1.54 -0.238 -0.229 -0.63 0.231 0.266137305699482 0.548278155974534 0.8402 0.4805 1965147 CMLD1_000111 CC1N(CC(O)(CC21CC2)c3ccccc3)P(=O)(c4ccccc4)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 F07 compound treatment 0.063 0.0841 0.2 0.0 0.00894 0.02 -0.23 -0.194862694300518 -0.401443001079895 -0.1033 -0.2305 1965148 CMLD1_000112 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccc(nc6)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 F08 compound treatment 0.529 0.55 1.29 0.233 0.242 0.66 0.632 0.667137305699482 1.37439135332557 1.9245 0.9616 1965149 CMLD1_000113 CCCCCC1=C2CNC(C)(C=C2C(C)C1=O)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 F09 compound treatment 0.176 0.197 0.46 0.231 0.24 0.66 0.391 0.426137305699482 0.877899381850258 1.1552 0.9693 1965150 CMLD1_000114 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7c(O)c(C)cnc7CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 F10 compound treatment 0.333 0.354 0.83 0.273 0.282 0.77 0.176 0.211137305699482 0.434970859579754 1.1794 0.9683 1965151 CMLD1_000115 CCCCCC1=C2CNC(Cc3ccccc3)(C=C2C(C)C1=O)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 F11 compound treatment 0.4 0.421 0.99 0.04 0.0489 0.13 0.684 0.719137305699482 1.48151825173518 1.505 0.842 1965152 CMLD1_000116 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccccn6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 F12 compound treatment 0.381 0.402 0.95 0.2 0.209 0.57 0.4 0.435137305699482 0.896440575805768 1.3952 0.9797 1965153 CMLD1_000117 CCCc1cc2C3C(CN(C(=O)c4ccccc4)C3(C)C(=O)OC)C(C)c2n1Cc5ccc(OC)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 F13 compound treatment -0.269 -0.248 -0.58 0.0 0.00894 0.02 -0.289 -0.253862694300518 -0.522990828121568 -0.6244 -0.7968 1965154 CMLD1_000118 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccc(Cl)c(c6)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 F14 compound treatment 0.381 0.402 0.95 0.176 0.185 0.51 0.0 0.0351373056994819 0.072387511116458 0.8813 0.8189 1965155 CMLD1_000119 C[C@@H]1C(COC(=O)C)C(COC(=O)C)C2CC[C@H]3C(OCc4ccc(F)cc4C(F)(F)F)OC[C@]5(C)[C@H]3C2=C1CN5C(=O)OC(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 F15 compound treatment 0.0 0.0211 0.05 0.056 0.0649 0.18 -0.083 -0.0478626943005181 -0.0986034998065738 0.0748 0.3564 1965156 CMLD1_000120 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccc(O)c(OC)c7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 F16 compound treatment -0.267 -0.246 -0.58 0.526 0.535 1.47 0.189 0.224137305699482 0.461752584182157 0.7813 0.4747 1965157 CMLD1_000121 CC1(C)C(=O)C(=C2CN3C(=O)N(CCc4ccccc4)C(=O)C3(Cc5ccc(cc5)C(F)(F)F)C=C21)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 F17 compound treatment -0.658 -0.637 -1.5 -0.053 -0.0441 -0.12 0.1 0.135137305699482 0.278400777288785 -0.7742 -0.5064 1965158 CMLD1_000122 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCSCCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 F18 compound treatment 0.091 0.112 0.26 0.579 0.588 1.62 0.0 0.0351373056994819 0.072387511116458 1.1268 0.6877 1965150 CMLD1_000123 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7c(O)c(C)cnc7CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 F19 compound treatment -0.214 -0.193 -0.45 -0.48 -0.471 -1.29 -0.097 -0.0618626943005181 -0.1274453570707 -1.0828 -0.7861 1965159 CMLD1_000124 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCSCCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 F20 compound treatment 0.188 0.209 0.49 -0.103 -0.0941 -0.26 0.13 0.165137305699482 0.340204757140484 0.3312 0.5084 1965160 CMLD1_000125 COC(=O)Cn1c(cc2[C@H]3[C@H](CN(C(=O)c4ccccc4)[C@@]3(Cc5ccc(F)cc5)C(=O)OC)Cc21)C(=O)N(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 F21 compound treatment 10.556 10.6 4.69 -0.087 -0.0781 -0.21 -0.205 -0.169862694300518 -0.349939684536813 2.383 0.506 1965161 CMLD1_000126 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCc7ccc(O)c(O)c7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 F22 mock treatment -0.312 -0.291 -0.68 -0.036 -0.0271 -0.07 -0.111 -0.0758626943005181 -0.156287214334825 -0.5282 -0.7484 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 F23 mock treatment 0.0 0.0211 0.05 0.0 0.00894 0.02 -0.053 -0.0178626943005181 -0.0367995199548755 0.0216 0.325 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 F24 mock treatment 0.1 0.121 0.28 0.1 0.109 0.3 0.333 0.368137305699482 0.758411687470308 0.7752 0.8975 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 G01 compound treatment -0.083 -0.0619 -0.15 0.278 0.287 0.79 0.316 0.351137305699482 0.723389432221013 0.7888 0.7305 1965162 CMLD1_000127 CCCC=C(CCC)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c2ccc(cc2)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 G02 compound treatment -0.13 -0.109 -0.26 -0.1 -0.0911 -0.25 -0.304 -0.268862694300518 -0.553892818047417 -0.6121 -0.9281 1965163 CMLD1_000128 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCCNc7ncc(cc7Cl)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 G03 compound treatment -0.214 -0.193 -0.45 0.043 0.0519 0.14 0.593 0.628137305699482 1.29404617951836 0.5675 0.4117 1965164 CMLD1_000129 CCCC=C(CCC)[C@@H](NS(=O)(=O)c1ccccc1)c2ccc(cc2)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 G04 compound treatment 0.148 0.169 0.4 -0.031 -0.0221 -0.06 0.371 0.406137305699482 0.836696728615793 0.6778 0.73 1965165 CMLD1_000130 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]3C(=C)C(=O)C=C3CN1C(=O)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 G05 compound treatment 0.174 0.195 0.46 0.241 0.25 0.69 0.171 0.206137305699482 0.424670196271138 0.9067 0.9762 1965166 CMLD1_000131 CCCC=C(CCC)[C@@H](NS(=O)(=O)CC)c1ccccc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 G06 compound treatment -0.056 -0.0349 -0.08 0.0 0.00894 0.02 0.286 0.321137305699482 0.661585452369314 0.3488 0.5228 1965167 CMLD1_000132 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]3[C@H](CC(=O)C(=O)N4CCCC4)C(=O)C[C@H]3CN1C(=O)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 G07 compound treatment 0.353 0.374 0.88 0.0 0.00894 0.02 0.032 0.0671373056994819 0.138311756291603 0.6022 0.6757 1965168 CMLD1_000133 CCCCC=C[C@@H](NC(=O)c1ccc(cc1)c2ccccc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 G08 compound treatment 0.059 0.0801 0.19 -0.231 -0.222 -0.61 0.222 0.257137305699482 0.529736962019025 0.0624 0.0752 1965169 CMLD1_000134 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCc7c[nH]c8ccccc78 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 G09 compound treatment 0.211 0.232 0.55 0.407 0.416 1.14 0.611 0.646137305699482 1.33112856742938 1.7436 0.9489 1965170 CMLD1_000135 CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c2ccco2)c3ccccc3C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 G10 compound treatment -0.125 -0.104 -0.24 -0.083 -0.0741 -0.2 0.111 0.146137305699482 0.301062236567742 -0.0848 -0.1936 1965171 CMLD1_000136 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7cc(F)c(F)c(F)c7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 G11 compound treatment 0.667 0.688 1.62 0.724 0.733 2.01 1.0 1.03513730569948 2.13252017283973 3.3286 0.9935 1965172 CMLD1_000137 CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c2ccccc2)c3ccc(Cl)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 G12 compound treatment -0.053 -0.0319 -0.08 -0.176 -0.167 -0.46 0.0 0.0351373056994819 0.072387511116458 -0.2665 -0.5662 1965173 CMLD1_000138 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccc(Cl)c(c6)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 G13 compound treatment 0.238 0.259 0.61 0.278 0.287 0.79 0.3 0.335137305699482 0.69042730963344 1.2058 0.9945 1965174 CMLD1_000139 CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c2ccco2)c3ccc(cc3)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 G14 compound treatment 0.826 0.847 1.99 0.158 0.167 0.46 0.0 0.0351373056994819 0.072387511116458 1.4572 0.7121 1965175 CMLD1_000140 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6c(O)c(C)cnc6CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 G15 compound treatment -0.269 -0.248 -0.58 0.0 0.00894 0.02 -0.13 -0.0948626943005181 -0.195429734907568 -0.4353 -0.7073 1965176 CMLD1_000141 CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c2ccccc2)c3ccc(cc3)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 G16 compound treatment -0.3 -0.279 -0.66 -0.371 -0.362 -0.99 -0.043 -0.0078626943005181 -0.0161981933376428 -0.9625 -0.8076 1965177 CMLD1_000142 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccc(nc7)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 G17 compound treatment -0.148 -0.127 -0.3 -0.167 -0.158 -0.43 0.227 0.262137305699482 0.540037625327641 -0.1113 -0.1475 1965178 CMLD1_000143 CC(=CC1CCCCC1)[C@@H](NC(=O)c2ccc(cc2)C(F)(F)F)c3ccc(cc3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 G18 compound treatment 0.238 0.259 0.61 0.08 0.0889 0.24 0.526 0.561137305699482 1.1560172911829 1.1605 0.8728 1965179 CMLD1_000144 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccc(OC(F)(F)F)cc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 G19 compound treatment 0.176 0.197 0.46 0.083 0.0919 0.25 -0.156 -0.120862694300518 -0.248993184112373 0.2698 0.4622 1965180 CMLD1_000145 CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c2ccccc2)c3ccccc3C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 G20 compound treatment -0.118 -0.0969 -0.23 0.033 0.0419 0.12 -0.409 -0.373862694300518 -0.770206747528361 -0.5097 -0.6282 1965181 CMLD1_000146 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCc7ccc(OC)c(Br)c7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 G21 compound treatment 0.083 0.104 0.24 -0.036 -0.0271 -0.07 0.111 0.146137305699482 0.301062236567742 0.2723 0.6891 1965182 CMLD1_000147 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]3[C@H](CC(=O)C(=O)N4CCCC4)C(=O)C[C@H]3CN1C(=O)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 G22 mock treatment 0.25 0.271 0.64 0.0 0.00894 0.02 0.15 0.185137305699482 0.381407410374949 0.6026 0.8105 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 G23 mock treatment 0.056 0.0771 0.18 0.0 0.00894 0.02 -0.133 -0.0978626943005181 -0.201610132892737 0.0025 0.0093 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 G24 mock treatment 0.167 0.188 0.44 -0.171 -0.162 -0.45 0.273 0.308137305699482 0.634803727766912 0.3649 0.4087 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 H01 compound treatment -0.062 -0.0409 -0.1 0.409 0.418 1.15 0.16 0.195137305699482 0.402008736992182 0.8396 0.6879 1965183 CMLD1_000148 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccccn6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 H02 compound treatment -0.077 -0.0559 -0.13 0.128 0.137 0.38 0.148 0.183137305699482 0.377287145051503 0.3592 0.6544 1965184 CMLD1_000149 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccc(nc7)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 H03 compound treatment -0.048 -0.0269 -0.06 0.419 0.428 1.18 -0.229 -0.193862694300518 -0.399382868418172 0.4118 0.3312 1965185 CMLD1_000150 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCc7ccccn7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 H04 compound treatment 0.042 0.0631 0.15 0.405 0.414 1.14 -0.238 -0.202862694300518 -0.417924062373681 0.5011 0.4105 1965186 CMLD1_000151 CCCC[C@H]1C[C@@H]1[C@@H]2N(C[C@](O)(CC32CC3)c4ccccc4)P(=O)(c5ccccc5)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 H05 compound treatment 0.333 0.354 0.83 0.233 0.242 0.66 0.512 0.547137305699482 1.12717543391877 1.5156 0.977 1965187 CMLD1_000152 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7nc8ccccc8[nH]7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 H06 compound treatment 0.121 0.142 0.33 0.135 0.144 0.4 0.227 0.262137305699482 0.540037625327641 0.7332 0.9799 1965147 CMLD1_000153 CC1N(CC(O)(CC21CC2)c3ccccc3)P(=O)(c4ccccc4)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 H07 compound treatment -0.045 -0.0239 -0.06 0.188 0.197 0.54 0.227 0.262137305699482 0.540037625327641 0.5918 0.772 1965188 CMLD1_000154 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7c(O)c(C)cnc7CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 H08 compound treatment -0.217 -0.196 -0.46 -0.065 -0.0561 -0.15 -0.391 -0.355862694300518 -0.733124359617342 -0.7782 -0.8849 1965189 CMLD1_000155 CCCC1(NCC2=C(C)C(=O)C(C)C2=C1)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 H09 compound treatment 0.471 0.492 1.16 0.172 0.181 0.5 -0.4 -0.364862694300518 -0.751665553572852 0.5215 0.3554 1965190 CMLD1_000156 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5C[C@H](O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 H10 compound treatment 0.111 0.132 0.31 1.077 1.09 2.88 0.038 0.0731373056994819 0.150672552261942 1.9279 0.6652 1965191 CMLD1_000157 COC(=O)C1(CC(C)C)NCC2=C(C)C(=O)C(C)C2=C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 H11 compound treatment 0.278 0.299 0.7 -0.187 -0.178 -0.49 0.25 0.285137305699482 0.587420676547277 0.4629 0.4456 1965192 CMLD1_000158 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 H12 compound treatment 1.158 1.18 2.58 0.034 0.0429 0.12 -0.043 -0.0078626943005181 -0.0161981933376428 1.5477 0.5995 1965193 CMLD1_000159 CCCc1cc2C3C(CN(C(=O)c4ccccc4)C3(C)C(=O)OC)C(C)c2n1CCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 H13 compound treatment 0.097 0.118 0.28 0.458 0.467 1.28 0.583 0.618137305699482 1.27344485290113 1.6364 0.8947 1965194 CMLD1_000160 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccc(cc7)S(=O)(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 H14 compound treatment -0.034 -0.0129 -0.03 0.188 0.197 0.54 0.121 0.156137305699482 0.321663563184974 0.4806 0.7626 1965195 CMLD1_000161 C[C@@H]1C2COC(=O)OCC2C3CC[C@H]4C(OCc5ccc(F)cc5C(F)(F)F)OC[C@]6(C)[C@H]4C3=C1CN6C(=O)OC(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 H15 compound treatment 0.077 0.0981 0.23 0.061 0.0699 0.19 -0.472 -0.436862694300518 -0.899995105216927 -0.2754 -0.2903 1965196 CMLD1_000162 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccc(C)o7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 H16 compound treatment 0.083 0.104 0.24 0.351 0.36 0.99 0.043 0.0781373056994819 0.160973215570559 0.8054 0.7807 1965197 CMLD1_000163 CC(=C1[C@H]2C(=C(C1=O)c3ccccc3)CN4C(=O)N(CCc5ccccc5)C(=O)[C@]24Cc6ccc(cc6)C(F)(F)F)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 H17 compound treatment -0.326 -0.305 -0.72 0.077 0.0859 0.24 -0.352 -0.316862694300518 -0.652779185810135 -0.6546 -0.6558 1965198 CMLD1_000164 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5[nH]c(cc35)C(=O)N6CCCC6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 H18 compound treatment -0.515 -0.494 -1.16 0.367 0.376 1.03 -0.042 -0.00686269430051811 -0.0141380606759195 -0.0826 -0.0531 1965199 CMLD1_000165 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CC7CC7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 H19 compound treatment -0.045 -0.0239 -0.06 0.229 0.238 0.65 -0.125 -0.0898626943005181 -0.185129071598951 0.2382 0.3493 1965200 CMLD1_000166 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 H20 compound treatment 0.0 0.0211 0.05 0.29 0.299 0.82 -0.042 -0.00686269430051811 -0.0141380606759195 0.4948 0.6011 1965201 CMLD1_000167 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CCSCCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 H21 compound treatment -0.111 -0.0899 -0.21 -0.103 -0.0941 -0.26 0.08 0.115137305699482 0.23719812405432 -0.1343 -0.328 1965202 CMLD1_000168 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CCc6ccc(O)c(OC)c6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 H22 mock treatment 0.158 0.179 0.42 0.103 0.112 0.31 -0.12 -0.0848626943005181 -0.174828408290335 0.3199 0.5815 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 H23 mock treatment 0.368 0.389 0.92 -0.278 -0.269 -0.74 0.455 0.490137305699482 1.00974787220055 0.6846 0.4416 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 H24 mock treatment 0.273 0.294 0.69 0.214 0.223 0.61 0.242 0.277137305699482 0.57093961525349 1.0828 0.9968 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 I01 compound treatment 0.0 0.0211 0.05 0.444 0.453 1.24 0.1 0.135137305699482 0.278400777288785 0.908 0.7114 1965203 CMLD1_000169 CCCC=C(CCC)[C@@H](NS(=O)(=O)c1cccc(c1)C(F)(F)F)c2ccc(cc2)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 I02 compound treatment -0.225 -0.204 -0.48 -0.035 -0.0261 -0.07 -0.026 0.0091373056994819 0.0188240619116529 -0.3074 -0.6334 1965204 CMLD1_000170 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6nc7ccccc7[nH]6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 I03 compound treatment 0.182 0.203 0.48 0.0 0.00894 0.02 0.0 0.0351373056994819 0.072387511116458 0.3319 0.6858 1965205 CMLD1_000171 CCCC=C(CCC)[C@@H](NP(=O)(c1ccccc1)c2ccccc2)c3ccc(cc3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 I04 compound treatment 0.267 0.288 0.68 0.273 0.282 0.77 -0.138 -0.102862694300518 -0.211910796201354 0.7162 0.6815 1965206 CMLD1_000172 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccc(OC(F)(F)F)cc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 I05 compound treatment -0.207 -0.186 -0.44 -0.108 -0.0991 -0.27 0.3 0.335137305699482 0.69042730963344 -0.011 -0.0128 1965207 CMLD1_000173 CCCC=C(CCC)[C@@H](NC(=O)c1ccco1)c2ccc(cc2)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 I06 compound treatment -0.121 -0.0999 -0.23 0.35 0.359 0.99 -0.098 -0.0628626943005181 -0.129505489732423 0.359 0.3512 1965208 CMLD1_000174 COCCn1c(cc2[C@H]3[C@H](CN(C(=O)c4ccccc4)[C@@]3(Cc5ccc(OC)cc5)C(=O)OC)Cc21)C(=O)N(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 I07 compound treatment -0.091 -0.0699 -0.16 -0.241 -0.232 -0.64 -0.238 -0.202862694300518 -0.417924062373681 -0.7043 -0.9031 1965209 CMLD1_000175 CCCCC=C[C@@H](NC(=O)c1ccc(cc1)C(F)(F)F)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 I08 compound treatment 0.4 0.421 0.99 0.15 0.159 0.44 0.222 0.257137305699482 0.529736962019025 1.13 0.9375 1965210 CMLD1_000176 COC(=O)Cn1c(cc2[C@H]3[C@H](CN(C(=O)c4ccccc4)[C@@]3(Cc5ccc(OC)cc5)C(=O)OC)Cc21)C(=O)N6CCCC6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 I09 compound treatment 0.049 0.0701 0.16 0.524 0.533 1.46 0.031 0.0661373056994819 0.13625162362988 1.0194 0.6888 1965211 CMLD1_000177 CCC[C@@H]1C[C@@]1(CCC)[C@@H](NP(=O)(c2ccccc2)c3ccccc3)c4ccc(Cl)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 I10 compound treatment 0.286 0.307 0.72 -0.043 -0.0341 -0.09 0.273 0.308137305699482 0.634803727766912 0.7296 0.7551 1965212 CMLD1_000178 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccc(Cl)c(c6)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 I11 compound treatment -0.059 -0.0379 -0.09 0.0 0.00894 0.02 -0.095 -0.0598626943005181 -0.123325091747253 -0.1085 -0.7037 1965213 CMLD1_000179 CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)Cc2ccccc2)c3ccc(Cl)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 I12 compound treatment 0.316 0.337 0.79 -0.156 -0.147 -0.4 0.095 0.130137305699482 0.268100113980169 0.3794 0.4081 1965214 CMLD1_000180 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7cccc8ccccc78 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 I13 compound treatment -0.171 -0.15 -0.35 0.222 0.231 0.63 -0.167 -0.131862694300518 -0.271654643391329 0.006 0.0077 1965215 CMLD1_000181 CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c2ccccc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 I14 compound treatment 0.12 0.141 0.33 0.0 0.00894 0.02 -0.171 -0.135862694300518 -0.279895174038222 0.0443 0.1018 1965216 CMLD1_000182 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]3[C@H](CC(=O)C(=O)N(C)C)C(=O)C[C@H]3CN1C(=O)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 I15 compound treatment 0.348 0.369 0.87 0.059 0.0679 0.19 0.182 0.217137305699482 0.447331655550094 0.8674 0.8722 1965217 CMLD1_000183 CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c2cccs2)c3ccc(cc3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 I16 compound treatment 0.211 0.232 0.55 -0.028 -0.0191 -0.05 0.077 0.112137305699482 0.23101772606915 0.4184 0.703 1965218 CMLD1_000184 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccc(OC)c(OC)c6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 I17 compound treatment 0.406 0.427 1.0 -0.182 -0.173 -0.48 -0.245 -0.209862694300518 -0.432344991005744 0.056 0.0469 1965219 CMLD1_000185 COC(=O)c1ccc(cc1)[C@H](NC(=O)c2ccccc2)[C@]3(C)C[C@H]3C4CCCCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 I18 compound treatment 0.089 0.11 0.26 0.0 0.00894 0.02 0.575 0.610137305699482 1.25696379160734 0.8895 0.6929 1965220 CMLD1_000186 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccc(OC(F)(F)F)cc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 I19 compound treatment 0.458 0.479 1.13 -0.222 -0.213 -0.59 0.036 0.0711373056994819 0.146552286938496 0.3974 0.3108 1965221 CMLD1_000187 CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c2cccs2)c3ccccc3C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 I20 compound treatment 0.16 0.181 0.43 0.143 0.152 0.42 0.238 0.273137305699482 0.562699084606597 0.8119 0.9901 1965222 CMLD1_000188 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccc(nc6)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 I21 compound treatment -0.237 -0.216 -0.51 -0.091 -0.0821 -0.23 -0.067 -0.0318626943005181 -0.0656413772190014 -0.4613 -0.8244 1965223 CMLD1_000189 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CC6CC6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 I22 mock treatment 0.25 0.271 0.64 0.273 0.282 0.77 0.545 0.580137305699482 1.19515981175564 1.5055 0.9647 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 I23 mock treatment -0.062 -0.0409 -0.1 -0.048 -0.0391 -0.11 0.0 0.0351373056994819 0.072387511116458 -0.0757 -0.4694 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 I24 mock treatment 0.095 0.116 0.27 0.111 0.12 0.33 -0.05 -0.0148626943005181 -0.0306191219697057 0.3303 0.7697 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 J01 compound treatment -0.258 -0.237 -0.56 0.118 0.127 0.35 -0.024 0.0111373056994819 0.0229443272350994 -0.1071 -0.1628 1965224 CMLD1_000190 COC(=O)Cn1c(cc2[C@H]3[C@H](CN(C(=O)c4ccccc4)[C@@]3(Cc5ccccc5)C(=O)OC)Cc21)C(=O)N(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 J02 compound treatment -0.292 -0.271 -0.64 0.25 0.259 0.71 0.41 0.445137305699482 0.917041902423 0.5723 0.4322 1965225 CMLD1_000191 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccc(C)o7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 J03 compound treatment -0.242 -0.221 -0.52 0.222 0.231 0.63 -0.383 -0.347862694300518 -0.716643298323556 -0.3474 -0.3189 1965226 CMLD1_000192 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccc(nc7)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 J04 compound treatment 0.111 0.132 0.31 -0.087 -0.0781 -0.21 0.08 0.115137305699482 0.23719812405432 0.1926 0.4318 1965227 CMLD1_000193 CCCC[C@H]1C[C@@H]1[C@@H]2N([C@@](CO)(CC32CC3)c4ccccc4)P(=O)(c5ccccc5)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 J05 compound treatment -0.265 -0.244 -0.57 0.0 0.00894 0.02 0.524 0.559137305699482 1.15189702585945 0.348 0.2704 1965228 CMLD1_000194 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccsc7Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 J06 compound treatment 0.385 0.406 0.96 0.136 0.145 0.4 0.038 0.0731373056994819 0.150672552261942 0.8685 0.8303 1965229 CMLD1_000195 OC1(CN(CC2(CC2)C1)P(=O)(c3ccccc3)c4ccccc4)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 J07 compound treatment 0.214 0.235 0.55 0.167 0.176 0.48 0.2 0.235137305699482 0.484414043461113 0.8781 0.9979 1965230 CMLD1_000196 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5[nH]c(cc35)C(=O)N(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 J08 compound treatment 0.267 0.288 0.68 0.308 0.317 0.87 -0.344 -0.308862694300518 -0.636298124516348 0.5268 0.4135 1965231 CMLD1_000197 CCCC1(NCC2=C(C(C)C)C(=O)C(C)C2=C1)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 J09 compound treatment 0.167 0.188 0.44 0.143 0.152 0.42 0.0 0.0351373056994819 0.072387511116458 0.5383 0.8786 1965232 CMLD1_000198 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 J10 compound treatment 0.133 0.154 0.36 0.08 0.0889 0.24 0.235 0.270137305699482 0.556518686621428 0.6717 0.9491 1965233 CMLD1_000199 COC(=O)C1(CC(C)C)NCC2=C(C(C)C)C(=O)C(C)C2=C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 J11 compound treatment -0.059 -0.0379 -0.09 -0.161 -0.152 -0.42 0.1 0.135137305699482 0.278400777288785 -0.1319 -0.2588 1965234 CMLD1_000200 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 J12 compound treatment 0.364 0.385 0.91 0.919 0.928 2.55 0.286 0.321137305699482 0.661585452369314 2.3771 0.8534 1965235 CMLD1_000201 CCCc1cc2C3C(CN(C(=O)c4ccccc4)C3(C)C(=O)OC)C(C)c2n1Cc5cccc(Cl)c5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 J13 compound treatment 0.286 0.307 0.72 0.0 0.00894 0.02 -0.085 -0.0498626943005181 -0.10272376513002 0.372 0.5095 1965236 CMLD1_000202 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccc(cc7)S(=O)(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 J14 compound treatment -0.217 -0.196 -0.46 0.188 0.197 0.54 0.043 0.0781373056994819 0.160973215570559 0.1393 0.1912 1965237 CMLD1_000203 CC[C@@H]1C(COC(=O)C)C(COC(=O)C)C2CC[C@H]3C(OCc4ccc(F)cc4C(F)(F)F)OC[C@]5(C)[C@H]3C2=C1CN5C(=O)OC(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 J15 compound treatment 0.077 0.0981 0.23 0.471 0.48 1.32 -0.158 -0.122862694300518 -0.253113449435819 0.7485 0.5494 1965238 CMLD1_000204 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 J16 compound treatment 0.391 0.412 0.97 0.15 0.159 0.44 -0.125 -0.0898626943005181 -0.185129071598951 0.705 0.6532 1965239 CMLD1_000205 CC(=C1[C@H]2C(=C(C1=O)c3ccccc3)CN4C(=O)N(CCc5ccccc5)C(=O)[C@]24C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 J17 compound treatment -0.128 -0.107 -0.25 -0.045 -0.0361 -0.1 -0.273 -0.237862694300518 -0.490028705533996 -0.4853 -0.8672 1965240 CMLD1_000206 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CCSCCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 J18 compound treatment -0.214 -0.193 -0.45 -0.4 -0.391 -1.07 -0.304 -0.268862694300518 -0.553892818047417 -1.2021 -0.931 1965241 CMLD1_000207 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CCn6cc(nc6C)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 J19 compound treatment 0.071 0.0921 0.22 -0.08 -0.0711 -0.2 0.154 0.189137305699482 0.389647941021842 0.2374 0.4876 1965242 CMLD1_000208 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCc7ccccn7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 J20 compound treatment 0.0 0.0211 0.05 0.0 0.00894 0.02 0.05 0.0851373056994819 0.175394144202622 0.1441 0.7836 1965243 CMLD1_000209 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 J21 compound treatment 0.059 0.0801 0.19 0.042 0.0509 0.14 0.2 0.235137305699482 0.484414043461113 0.4693 0.8718 1965244 CMLD1_000210 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CCc6ccc(O)c(OC)c6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 J22 mock treatment 0.267 0.288 0.68 -0.043 -0.0341 -0.09 0.0 0.0351373056994819 0.072387511116458 0.3791 0.551 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 J23 mock treatment 0.0 0.0211 0.05 -0.156 -0.147 -0.4 0.222 0.257137305699482 0.529736962019025 0.1012 0.1515 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 J24 mock treatment 0.3 0.321 0.76 -0.059 -0.0501 -0.14 0.455 0.490137305699482 1.00974787220055 0.9397 0.7408 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 K01 compound treatment -0.077 -0.0559 -0.13 0.45 0.459 1.26 0.45 0.485137305699482 0.999447208891932 1.2292 0.7614 1965245 CMLD1_000211 CCCC=C(CCC)[C@@H](NP(=O)(c1ccccc1)c2ccccc2)c3ccc(cc3)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 K02 compound treatment -0.043 -0.0219 -0.05 0.19 0.199 0.55 0.154 0.189137305699482 0.389647941021842 0.5108 0.7588 1965246 CMLD1_000212 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCc7c[nH]c8cc(F)ccc78 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 K03 compound treatment 0.0 0.0211 0.05 -0.149 -0.14 -0.38 0.054 0.0891373056994819 0.183634674849515 -0.0875 -0.2038 1965247 CMLD1_000213 CCCC=C(CCC)[C@@H](NS(=O)(=O)c1cccc2cccnc12)c3ccc(cc3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 K04 compound treatment 0.107 0.128 0.3 0.438 0.447 1.23 -0.074 -0.0388626943005181 -0.0800623058510643 0.8368 0.6604 1965248 CMLD1_000214 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6cc(F)c(F)c(F)c6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 K05 compound treatment -0.024 -0.00288 -0.01 -0.038 -0.0291 -0.08 0.192 0.227137305699482 0.467932982167327 0.2202 0.4637 1965249 CMLD1_000215 CCCC=C(CCC)[C@@H](NC(=O)C(C)(C)C)c1ccc(cc1)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 K06 compound treatment -0.318 -0.297 -0.7 -0.214 -0.205 -0.56 -0.222 -0.186862694300518 -0.384961939786109 -0.9508 -0.9737 1965250 CMLD1_000216 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6cc(F)c(F)c(F)c6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 K07 compound treatment 0.4 0.421 0.99 0.16 0.169 0.46 0.346 0.381137305699482 0.785193412072711 1.2933 0.9604 1965251 CMLD1_000217 CCCCC=C[C@@H](NC(=O)c1ccc(cc1)C(=O)OC)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 K08 compound treatment 0.059 0.0801 0.19 0.231 0.24 0.66 0.05 0.0851373056994819 0.175394144202622 0.5907 0.8346 1965252 CMLD1_000218 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CCc6c[nH]c7ccc(O)cc67 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 K09 compound treatment 0.25 0.271 0.64 0.207 0.216 0.59 0.056 0.0911373056994819 0.187754940172961 0.8192 0.9193 1965253 CMLD1_000219 CCCC=C(CCC)[C@@H](NC(=O)Cc1ccccc1)c2ccc(cc2)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 K10 compound treatment 0.133 0.154 0.36 0.069 0.0779 0.21 0.0 0.0351373056994819 0.072387511116458 0.3748 0.8771 1965254 CMLD1_000220 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccc(Cl)c(c7)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 K11 compound treatment 0.0 0.0211 0.05 -0.408 -0.399 -1.1 0.0 0.0351373056994819 0.072387511116458 -0.5626 -0.5114 1965255 CMLD1_000221 CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c2ccco2)c3ccc(Cl)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 K12 compound treatment -0.316 -0.295 -0.69 -0.222 -0.213 -0.59 -0.318 -0.282862694300518 -0.582734675311543 -1.0749 -0.9965 1965256 CMLD1_000222 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCc7c[nH]c8ccc(OC)cc78 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 K13 compound treatment 0.0 0.0211 0.05 -0.048 -0.0391 -0.11 -0.13 -0.0948626943005181 -0.195429734907568 -0.1461 -0.6396 1965257 CMLD1_000223 CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c2ccco2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 K14 compound treatment -0.048 -0.0269 -0.06 0.1 0.109 0.3 0.033 0.0681373056994819 0.140371888953326 0.2174 0.6457 1965258 CMLD1_000224 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccc(nc6)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 K15 compound treatment -0.286 -0.265 -0.62 -0.229 -0.22 -0.6 0.24 0.275137305699482 0.566819349930044 -0.3816 -0.368 1965259 CMLD1_000225 CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c2cccnc2)c3ccc(cc3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 K16 compound treatment 0.13 0.151 0.36 -0.024 -0.0151 -0.04 -0.108 -0.0728626943005181 -0.150106816349656 0.0947 0.244 1965260 CMLD1_000226 COC(=O)Cn1c(cc2[C@H]3[C@H](CN(C(=O)c4ccccc4)[C@@]3(Cc5ccc(OC)cc5)C(=O)OC)Cc21)C(=O)N(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 K17 compound treatment -0.074 -0.0529 -0.12 0.625 0.634 1.74 0.4 0.435137305699482 0.896440575805768 1.4514 0.7394 1965261 CMLD1_000227 COC(=O)c1ccc(cc1)[C@H](NC(=O)c2ccco2)[C@]3(C)C[C@H]3C4CCCCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 K18 compound treatment 0.409 0.43 1.01 0.065 0.0739 0.2 0.389 0.424137305699482 0.873779116526812 1.206 0.8918 1965262 CMLD1_000228 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7cc(F)cc8COCOc78 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 K19 compound treatment 0.2 0.221 0.52 -0.222 -0.213 -0.59 -0.152 -0.116862694300518 -0.24075265346548 -0.1767 -0.2156 1965263 CMLD1_000229 CCCC[C@@H]1C[C@H]1[C@@H](NP(=O)(c2ccccc2)c3ccccc3)c4ccc(Cl)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 K20 compound treatment 0.069 0.0901 0.21 0.185 0.194 0.53 0.0 0.0351373056994819 0.072387511116458 0.4719 0.8163 1965264 CMLD1_000230 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccc(C)c(F)c7F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 K21 compound treatment 0.1 0.121 0.28 -0.138 -0.129 -0.35 0.158 0.193137305699482 0.397888471668735 0.1895 0.3135 1965265 CMLD1_000231 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccc(C)o6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 K22 mock treatment 0.313 0.334 0.79 0.115 0.124 0.34 0.381 0.416137305699482 0.857298055233026 1.1454 0.9451 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 K23 mock treatment 0.0 0.0211 0.05 0.069 0.0779 0.21 0.3 0.335137305699482 0.69042730963344 0.5509 0.7604 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 K24 mock treatment 0.222 0.243 0.57 0.212 0.221 0.61 0.1 0.135137305699482 0.278400777288785 0.8414 0.9569 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 L01 compound treatment 0.263 0.284 0.67 0.2 0.209 0.57 0.154 0.189137305699482 0.389647941021842 0.9423 0.9781 1965266 CMLD1_000232 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCN7CNCC7=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 L02 compound treatment -0.12 -0.0989 -0.23 0.25 0.259 0.71 -0.061 -0.0258626943005181 -0.0532805812486617 0.2457 0.3274 1965267 CMLD1_000233 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 L03 compound treatment -0.281 -0.26 -0.61 -0.034 -0.0251 -0.07 0.333 0.368137305699482 0.758411687470308 0.0451 0.0462 1965268 CMLD1_000234 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccc(O)c(OC)c6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 L04 compound treatment 0.133 0.154 0.36 0.389 0.398 1.09 0.0 0.0351373056994819 0.072387511116458 0.8824 0.7645 1965269 CMLD1_000235 CCCC[C@H]1C[C@@H]1[C@@H]2N([C@@H](CC32CC3)c4cccc(OC)c4)C(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 L05 compound treatment 0.0 0.0211 0.05 -0.151 -0.142 -0.39 0.268 0.303137305699482 0.624503064458296 0.1639 0.222 1965270 CMLD1_000236 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCc7cc8ccccc8[nH]7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 L06 compound treatment -0.606 -0.585 -1.38 0.0 0.00894 0.02 -0.304 -0.268862694300518 -0.553892818047417 -1.1 -0.7415 1965271 CMLD1_000237 C=C(CC1(CNP(=O)(c2ccccc2)c3ccccc3)CC1)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 L07 compound treatment 0.0 0.0211 0.05 -0.037 -0.0281 -0.08 -0.016 0.0191373056994819 0.0394253885288856 0.0069 0.0695 1965272 CMLD1_000238 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 L08 compound treatment 0.053 0.0741 0.17 0.0 0.00894 0.02 -0.28 -0.244862694300518 -0.504449634166059 -0.1764 -0.3301 1965273 CMLD1_000239 CCCC1(NCC2=C(C(=O)C(C)C2=C1)c3ccccc3)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 L09 compound treatment 0.706 0.727 1.71 0.242 0.251 0.69 -0.08 -0.0448626943005181 -0.0924231018214039 1.3323 0.7215 1965274 CMLD1_000240 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccc(O)c(OC)c7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 L10 compound treatment 0.056 0.0771 0.18 0.065 0.0739 0.2 0.167 0.202137305699482 0.416429665624245 0.4625 0.9294 1965275 CMLD1_000241 COC(=O)C1(CC(C)C)NCC2=C(C(=O)C(C)C2=C1)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 L11 compound treatment 0.474 0.495 1.16 -0.055 -0.0461 -0.13 0.76 0.795137305699482 1.63808833402615 1.5452 0.7672 1965276 CMLD1_000242 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CCF 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 L12 compound treatment -0.087 -0.0659 -0.15 0.346 0.355 0.98 0.114 0.149137305699482 0.307242634552911 0.651 0.6294 1965277 CMLD1_000243 CCCc1cc2C3C(CN(C(=O)c4ccccc4)C3(C)C(=O)OC)C(C)c2n1Cc5cc(F)cc(F)c5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 L13 compound treatment -0.368 -0.347 -0.82 -0.52 -0.511 -1.4 -0.63 -0.594862694300518 -1.2254960657692 -1.9894 -0.9778 1965278 CMLD1_000244 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 L14 compound treatment -0.1 -0.0789 -0.19 0.147 0.156 0.43 -0.14 -0.104862694300518 -0.2160310615248 0.0155 0.0302 1965279 CMLD1_000245 CC[C@@H]1C2COC(=O)OCC2C3CC[C@H]4C(OCc5ccc(F)cc5C(F)(F)F)OC[C@]6(C)[C@H]4C3=C1CN6C(=O)OC(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 L15 compound treatment 0.267 0.288 0.68 0.276 0.285 0.78 -0.579 -0.543862694300518 -1.12042930002132 0.1965 0.1288 1965280 CMLD1_000246 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5C[C@H](O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 L16 compound treatment 0.111 0.132 0.31 0.0 0.00894 0.02 -0.119 -0.0838626943005181 -0.172768275628612 0.0939 0.2634 1965281 CMLD1_000247 CC(=C1[C@H]2C(=C(C1=O)c3ccccc3)CN4C(=O)N(CCc5ccccc5)C(=O)[C@]24Cc6ccccc6)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 L17 compound treatment -0.069 -0.0479 -0.11 0.375 0.384 1.05 -0.2 -0.164862694300518 -0.339639021228197 0.348 0.3124 1965282 CMLD1_000248 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CCSC(=N)N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 L18 compound treatment -0.409 -0.388 -0.91 0.056 0.0649 0.18 0.0 0.0351373056994819 0.072387511116458 -0.382 -0.4096 1965079 CMLD1_000249 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5C[C@H](O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 L19 compound treatment 0.227 0.248 0.58 0.133 0.142 0.39 0.071 0.106137305699482 0.21865693009881 0.6884 0.9363 1965283 CMLD1_000250 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCc7c[nH]c8cc(F)ccc78 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 L20 compound treatment 0.632 0.653 1.54 -0.129 -0.12 -0.33 -0.185 -0.149862694300518 -0.308737031302348 0.5184 0.3237 1965284 CMLD1_000251 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccc(cc6)S(=O)(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 L21 compound treatment 0.118 0.139 0.33 0.214 0.223 0.61 0.125 0.160137305699482 0.329904093831867 0.7331 0.9534 1965285 CMLD1_000252 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CCN6CNCC6=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 L22 mock treatment 0.056 0.0771 0.18 0.133 0.142 0.39 0.156 0.191137305699482 0.393768206345289 0.5573 0.9556 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 L23 mock treatment 0.389 0.41 0.96 0.0 0.00894 0.02 0.24 0.275137305699482 0.566819349930044 0.8985 0.8027 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 L24 mock treatment 0.136 0.157 0.37 0.097 0.106 0.29 0.351 0.386137305699482 0.795494075381327 0.8407 0.9097 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 M01 compound treatment -0.029 -0.00788 -0.02 0.111 0.12 0.33 0.15 0.185137305699482 0.381407410374949 0.3998 0.7926 1965286 CMLD1_000253 CCCC=C(CCC)[C@@H](NC(=O)c1cccs1)c2ccc(cc2)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 M02 compound treatment -0.396 -0.375 -0.88 0.063 0.0719 0.2 0.306 0.341137305699482 0.70278810560378 0.0107 0.0094 1965287 CMLD1_000254 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]3[C@H](CC(=O)C(=O)N4CCCC4)C(=O)C=C3CN1C(=O)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 M03 compound treatment -0.1 -0.0789 -0.19 -0.111 -0.102 -0.28 0.304 0.339137305699482 0.698667840280333 0.1343 0.1733 1965288 CMLD1_000255 CCCC=C(CCC)[C@@H](NS(=O)(=O)c1ccc(cc1)C(F)(F)F)c2ccc(cc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 M04 compound treatment -0.333 -0.312 -0.73 1.111 1.12 2.92 -0.089 -0.0538626943005181 -0.110964295776913 1.1993 0.3978 1965289 CMLD1_000256 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7c(C)onc7c8ccccc8 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 M05 compound treatment -0.259 -0.238 -0.56 -0.233 -0.224 -0.62 -0.136 -0.100862694300518 -0.207790530877907 -0.7985 -0.9312 1965290 CMLD1_000257 CCCC=C(CCC)[C@@H](NC(=O)c1ccc(cc1)c2ccccc2)c3ccc(cc3)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 M06 compound treatment 0.0 0.0211 0.05 0.667 0.676 1.86 -0.107 -0.0718626943005181 -0.148046683687932 1.0155 0.5448 1965090 CMLD1_000258 CCC[C@@H]1C[C@@]1(CCC)[C@@H](NC(=O)c2ccc(cc2)c3ccccc3)c4cccc(Cl)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 M07 compound treatment 2.0 2.02 3.23 0.136 0.145 0.4 -0.069 -0.0338626943005181 -0.0697616425424479 2.0537 0.6312 1965291 CMLD1_000259 CCCCC=C[C@@H](NC(=O)c1ccco1)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 M08 compound treatment 0.048 0.0691 0.16 0.048 0.0569 0.16 0.303 0.338137305699482 0.69660770761861 0.5864 0.8008 1965292 CMLD1_000260 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]3[C@H](CC(=O)C(=O)N(C)C)C(=O)C=C3CN1C(=O)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 M09 compound treatment 0.465 0.486 1.14 0.091 0.0999 0.27 0.115 0.150137305699482 0.309302767214635 0.9974 0.8202 1965293 CMLD1_000261 CCC[C@@H]1C[C@@]1(CCC)[C@@H](NC(=O)OCc2ccccc2)c3ccc(cc3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 M10 compound treatment 0.2 0.221 0.52 -0.083 -0.0741 -0.2 -0.042 -0.00686269430051811 -0.0141380606759195 0.1747 0.3126 1965294 CMLD1_000262 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CCCNc6ccc(cc6Cl)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 M11 compound treatment 0.588 0.609 1.43 0.125 0.134 0.37 0.19 0.225137305699482 0.46381271684388 1.3076 0.8434 1965295 CMLD1_000263 CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c2cccnc2)c3ccc(Cl)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 M12 compound treatment -0.1 -0.0789 -0.19 -0.04 -0.0311 -0.09 0.2 0.235137305699482 0.484414043461113 0.1233 0.2345 1965296 CMLD1_000264 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CCc6ccc(OC)c(Br)c6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 M13 compound treatment -0.206 -0.185 -0.43 -0.105 -0.0961 -0.26 0.0 0.0351373056994819 0.072387511116458 -0.3617 -0.7039 1965297 CMLD1_000265 CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c2ccccc2)c3ccc(cc3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 M14 compound treatment -0.059 -0.0379 -0.09 0.25 0.259 0.71 0.552 0.587137305699482 1.20958074038771 1.0577 0.7522 1965298 CMLD1_000266 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccsc6Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 M15 compound treatment -0.182 -0.161 -0.38 -0.235 -0.226 -0.62 -0.415 -0.379862694300518 -0.782567543498701 -1.0289 -0.9631 1965299 CMLD1_000267 CCCC[C@@H]1C[C@H]1[C@@H](NS(=O)(=O)c2cccc3cccnc23)c4ccc(cc4)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 M16 compound treatment -0.231 -0.21 -0.49 0.964 0.973 2.67 -0.219 -0.183862694300518 -0.378781541800939 1.0397 0.3788 1965300 CMLD1_000268 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CCc6ccc(O)c(O)c6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 M17 compound treatment -0.389 -0.368 -0.87 -0.346 -0.337 -0.93 -0.145 -0.109862694300518 -0.226331724833417 -1.165 -0.9048 1965301 CMLD1_000269 CCC[C@@H]1C[C@@]1(CCC)[C@@H](NS(=O)(=O)c2cccc3cccnc23)c4ccc(Cl)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 M18 compound treatment 0.2 0.221 0.52 -0.174 -0.165 -0.45 -0.327 -0.291862694300518 -0.601275869267053 -0.3087 -0.3372 1965302 CMLD1_000270 COC(=O)[C@@]1(Cc2ccccc2)[C@H]3[C@H](CC(=O)C(=O)N(C)C)C(=O)C[C@H]3CN1C(=O)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 M19 compound treatment 0.045 0.0661 0.16 -0.045 -0.0361 -0.1 -0.083 -0.0478626943005181 -0.0986034998065738 -0.0243 -0.1163 1965303 CMLD1_000271 CCCC=C(CCC)[C@@H](NC(=O)Oc1ccc(F)cc1)c2ccc(cc2)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 M20 compound treatment -0.118 -0.0969 -0.23 -0.13 -0.121 -0.33 0.176 0.211137305699482 0.434970859579754 -0.0725 -0.1222 1965304 CMLD1_000272 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccc(C)c(F)c6F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 M21 mock treatment 0.1 0.121 0.28 0.174 0.183 0.5 0.059 0.0941373056994819 0.193935338158131 0.5667 0.9298 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 M22 mock treatment 0.143 0.164 0.39 -0.192 -0.183 -0.5 -0.036 -8.62694300518101E-4 -0.00177726470557985 -0.0685 -0.1081 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 M23 mock treatment -0.067 -0.0459 -0.11 -0.2 -0.191 -0.52 0.0 0.0351373056994819 0.072387511116458 -0.3236 -0.5984 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 M24 mock treatment 0.048 0.0691 0.16 0.32 0.329 0.9 0.0 0.0351373056994819 0.072387511116458 0.6575 0.7137 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 N01 compound treatment 0.0 0.0211 0.05 0.188 0.197 0.54 -0.048 -0.0128626943005181 -0.0264988566462592 0.3258 0.5988 1965305 CMLD1_000273 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CCN6CNCC6=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 N02 compound treatment 0.241 0.262 0.62 0.188 0.197 0.54 -0.163 -0.127862694300518 -0.263414112744436 0.5164 0.5993 1965306 CMLD1_000274 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 N03 compound treatment 0.429 0.45 1.06 0.125 0.134 0.37 0.769 0.804137305699482 1.65662952798166 1.7803 0.89 1965307 CMLD1_000275 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccc(C)o6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 N04 compound treatment 0.652 0.673 1.58 0.417 0.426 1.17 0.069 0.104137305699482 0.214536664775364 1.7138 0.8652 1965308 CMLD1_000276 COC(=O)c1ccc(C#CC(NP(=O)(c2ccccc2)c3ccccc3)c4ccccc4)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 N05 compound treatment 0.024 0.0451 0.11 -0.05 -0.0411 -0.11 0.172 0.207137305699482 0.426730328932861 0.2425 0.5342 1965309 CMLD1_000277 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccc(C)c(F)c7F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 N06 compound treatment 0.0 0.0211 0.05 -0.091 -0.0821 -0.23 0.143 0.178137305699482 0.366986481742886 0.1104 0.2546 1965310 CMLD1_000278 O=P(NCC1(CC2(CO2)c3ccccc3)CC1)(c4ccccc4)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 N07 compound treatment 0.286 0.307 0.72 -0.192 -0.183 -0.5 0.194 0.229137305699482 0.472053247490773 0.3993 0.3997 1965311 CMLD1_000279 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5C[C@H](O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 N08 compound treatment -0.133 -0.112 -0.26 -0.08 -0.0711 -0.2 -0.143 -0.107862694300518 -0.22221145950997 -0.393 -0.9925 1965312 CMLD1_000280 CCCCCC1=C2CNC(CCC)(C=C2C(C)C1=O)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 N09 compound treatment 0.375 0.396 0.93 0.174 0.183 0.5 0.048 0.0831373056994819 0.171273878879175 0.9271 0.8644 1965313 CMLD1_000281 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCN7CCOCC7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 N10 compound treatment -0.067 -0.0459 -0.11 -0.077 -0.0681 -0.19 -0.381 -0.345862694300518 -0.71252303300011 -0.5817 -0.7813 1965314 CMLD1_000282 CCCCCC1=C2CNC(CC(C)C)(C=C2C(C)C1=O)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 N11 compound treatment 0.294 0.315 0.74 0.0 0.00894 0.02 0.02 0.0551373056994819 0.113590164350924 0.5078 0.6767 1965315 CMLD1_000283 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7cc(C)n(C)n7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 N12 compound treatment 0.095 0.116 0.27 0.184 0.193 0.53 0.095 0.130137305699482 0.268100113980169 0.6186 0.946 1965316 CMLD1_000284 COC1OC[C@]2(C)[C@@H]3[C@H]1CCC4C(CO)C(CO)[C@@H](C)C(=C43)CN2C(=O)OC(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 N13 compound treatment 0.05 0.0711 0.17 0.313 0.322 0.88 0.148 0.183137305699482 0.377287145051503 0.8252 0.8453 1965317 CMLD1_000285 COC(=O)Cn1c(cc2[C@H]3[C@H](CN(C(=O)c4ccccc4)[C@@]3(Cc5ccccc5)C(=O)OC)Cc21)C(=O)N6CCCC6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 N14 compound treatment 0.045 0.0661 0.16 0.176 0.185 0.51 -0.263 -0.227862694300518 -0.469427378916763 0.1122 0.1582 1965318 CMLD1_000286 CC[C@@H]1C(COC)C(COC)C2CC[C@H]3C(OCc4ccc(F)cc4C(F)(F)F)OC[C@]5(C)[C@H]3C2=C1CN5C(=O)OC(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 N15 compound treatment 0.217 0.238 0.56 0.294 0.303 0.83 0.167 0.202137305699482 0.416429665624245 1.0444 0.9614 1965319 CMLD1_000287 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6c(O)c(C)cnc6CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 N16 compound treatment 0.132 0.153 0.36 -0.423 -0.414 -1.14 -0.264 -0.228862694300518 -0.471487511578486 -0.7211 -0.562 1965320 CMLD1_000288 CC1(C)C(=O)C(=C2CN3C(=O)N(CCc4ccccc4)C(=O)C3(Cc5ccccc5)C=C21)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 N17 compound treatment 0.045 0.0661 0.16 0.15 0.159 0.44 0.44 0.475137305699482 0.978845882274699 0.9071 0.8375 1965321 CMLD1_000289 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5[nH]c(cc35)C(=O)N(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 N18 compound treatment -0.043 -0.0219 -0.05 0.087 0.0959 0.26 -0.208 -0.172862694300518 -0.356120082521983 -0.0831 -0.1863 1965322 CMLD1_000290 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5[nH]c(cc35)C(=O)N(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 N19 compound treatment 0.214 0.235 0.55 -0.207 -0.198 -0.54 -0.279 -0.243862694300518 -0.502389501504336 -0.2849 -0.3082 1965323 CMLD1_000291 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCc7c[nH]c8ccc(O)cc78 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 N20 compound treatment 0.0 0.0211 0.05 -0.125 -0.116 -0.32 0.061 0.0961373056994819 0.198055603481578 -0.0411 -0.1085 1965324 CMLD1_000292 COCCn1c(cc2[C@H]3[C@H](CN(C(=O)c4ccccc4)[C@@]3(Cc5ccc(F)cc5)C(=O)OC)Cc21)C(=O)N(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 N21 mock treatment 0.412 0.433 1.02 -0.174 -0.165 -0.45 0.015 0.0501373056994819 0.103289501042307 0.386 0.3447 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 N22 mock treatment -0.733 -0.712 -1.67 -0.605 -0.596 -1.64 -0.895 -0.859862694300518 -1.77143122112587 -2.9352 -0.9994 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 N23 mock treatment 0.125 0.146 0.34 -0.057 -0.0481 -0.13 0.01 0.0451373056994819 0.0929888377336908 0.1759 0.4632 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 N24 mock treatment -0.05 -0.0289 -0.07 -0.189 -0.18 -0.49 0.043 0.0781373056994819 0.160973215570559 -0.2319 -0.442 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 O01 compound treatment -0.083 -0.0619 -0.15 0.474 0.483 1.33 0.133 0.168137305699482 0.346385155125654 0.8821 0.6396 1965325 CMLD1_000293 CCCC=C(CCC)[C@@H](NC(=O)OCC(C)C)c1ccc(cc1)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 O02 compound treatment 0.0 0.0211 0.05 0.476 0.485 1.33 0.077 0.112137305699482 0.23101772606915 0.9314 0.6882 1965326 CMLD1_000294 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 O03 compound treatment -0.08 -0.0589 -0.14 -0.06 -0.0511 -0.14 0.065 0.100137305699482 0.206296134128471 -0.0419 -0.1467 1965327 CMLD1_000295 CCCC=C(CCC)[C@@H](NP(=O)(c1ccccc1)c2ccccc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 O04 compound treatment -0.074 -0.0529 -0.12 0.323 0.332 0.91 0.3 0.335137305699482 0.69042730963344 0.8534 0.7416 1965268 CMLD1_000296 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccc(O)c(OC)c6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 O05 compound treatment -0.154 -0.133 -0.31 -0.034 -0.0251 -0.07 0.077 0.112137305699482 0.23101772606915 -0.0869 -0.22 1965328 CMLD1_000297 CCCC=C(CCC)[C@@H](NS(=O)(=O)c1cccs1)c2ccc(cc2)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 O06 compound treatment -0.115 -0.0939 -0.22 0.118 0.127 0.35 0.238 0.273137305699482 0.562699084606597 0.3987 0.5713 1965329 CMLD1_000298 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7cccc8ccccc78 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 O07 compound treatment 0.25 0.271 0.64 0.28 0.289 0.79 -0.032 0.0031373056994819 0.00646326594131324 0.8303 0.8153 1965330 CMLD1_000299 CCCCC=C[C@@H](NC(=O)c1cccs1)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 O08 compound treatment -0.067 -0.0459 -0.11 0.12 0.129 0.35 0.211 0.246137305699482 0.507075502740069 0.435 0.6927 1965331 CMLD1_000300 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CCF 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 O09 compound treatment 0.375 0.396 0.93 0.172 0.181 0.5 0.421 0.456137305699482 0.939703361701956 1.3676 0.9674 1965332 CMLD1_000301 CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c2ccc(cc2)C(F)(F)F)c3ccc(cc3)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 O10 compound treatment 0.188 0.209 0.49 -0.032 -0.0231 -0.06 0.095 0.130137305699482 0.268100113980169 0.4022 0.7134 1965333 CMLD1_000302 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]3[C@H](CC(=O)C(=O)N(C)C)C(=O)C[C@H]3CN1C(=O)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 O11 compound treatment 0.235 0.256 0.6 0.074 0.0829 0.23 0.35 0.385137305699482 0.793433942719604 0.9375 0.9173 1965334 CMLD1_000303 CCCC=C(CCC)[C@@H](NC(=O)c1ccccc1)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 O12 compound treatment 0.056 0.0771 0.18 -0.062 -0.0531 -0.15 0.375 0.410137305699482 0.844937259262686 0.5084 0.5801 1965335 CMLD1_000304 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCc7ccc(OC)c(Br)c7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 O13 compound treatment 0.0 0.0211 0.05 0.238 0.247 0.68 -0.379 -0.343862694300518 -0.708402767676663 0.0114 0.0116 1965336 CMLD1_000305 CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)Cc2ccccc2)c3ccc(cc3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 O14 compound treatment 0.05 0.0711 0.17 0.381 0.39 1.07 -0.138 -0.102862694300518 -0.211910796201354 0.5929 0.5365 1965337 CMLD1_000306 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccsc7Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 O15 compound treatment -0.214 -0.193 -0.45 -0.128 -0.119 -0.33 -0.31 -0.274862694300518 -0.566253614017757 -0.7778 -0.9772 1965338 CMLD1_000307 CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c2ccccc2)c3ccc(cc3)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 O16 compound treatment -0.094 -0.0729 -0.17 0.172 0.181 0.5 -0.232 -0.196862694300518 -0.405563266403342 -0.0461 -0.0694 1965339 CMLD1_000308 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6nc7ccccc7[nH]6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 O17 compound treatment 0.0 0.0211 0.05 0.08 0.0889 0.24 0.038 0.0731373056994819 0.150672552261942 0.2568 0.8812 1965340 CMLD1_000309 CCC[C@@H]1C[C@@]1(CCC)[C@@H](NC(=O)c2ccco2)c3ccc(Cl)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 O18 compound treatment 0.19 0.211 0.5 -0.212 -0.203 -0.56 0.125 0.160137305699482 0.329904093831867 0.1551 0.1899 1965341 CMLD1_000310 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CCSCCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 O19 compound treatment 0.267 0.288 0.68 0.448 0.457 1.26 0.273 0.308137305699482 0.634803727766912 1.4827 0.9494 1965342 CMLD1_000311 CCC[C@@H]1C[C@@]1(CCC)[C@@H](NC(=O)c2cccs2)c3ccc(Cl)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 O20 compound treatment -0.312 -0.291 -0.68 0.0 0.00894 0.02 -0.4 -0.364862694300518 -0.751665553572852 -0.8149 -0.8014 1965343 CMLD1_000312 COC(=O)[C@@]1(Cc2ccccc2)[C@H]3[C@H](CC(=O)C(=O)N(C)C)C(=O)C=C3CN1C(=O)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 O21 mock treatment 0.471 0.492 1.16 0.034 0.0429 0.12 0.526 0.561137305699482 1.1560172911829 1.4039 0.8559 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 O22 mock treatment 0.313 0.334 0.79 0.226 0.235 0.65 0.182 0.217137305699482 0.447331655550094 1.0848 0.9763 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 O23 mock treatment 0.375 0.396 0.93 0.571 0.58 1.59 0.16 0.195137305699482 0.402008736992182 1.6901 0.8946 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 O24 mock treatment 0.368 0.389 0.92 0.273 0.282 0.77 0.24 0.275137305699482 0.566819349930044 1.303 0.9824 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 P01 compound treatment 0.074 0.0951 0.22 0.143 0.152 0.42 0.074 0.109137305699482 0.22483732808398 0.5 0.9537 1965344 CMLD1_000313 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccc(cc6)S(=O)(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 P02 compound treatment -0.074 -0.0529 -0.12 0.441 0.45 1.24 -0.067 -0.0318626943005181 -0.0656413772190014 0.6041 0.4855 1965345 CMLD1_000314 COC(=O)Cn1c(cc2[C@H]3[C@H](CN(C(=O)c4ccccc4)[C@@]3(Cc5ccc(F)cc5)C(=O)OC)Cc21)C(=O)N6CCCC6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 P03 compound treatment -0.31 -0.289 -0.68 0.679 0.688 1.89 -0.182 -0.146862694300518 -0.302556633317178 0.5243 0.2581 1965346 CMLD1_000315 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CCc6c[nH]c7ccc(O)cc67 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 P04 compound treatment 0.111 0.132 0.31 0.023 0.0319 0.09 -0.079 -0.0438626943005181 -0.0903629691596807 0.1779 0.5306 1965347 CMLD1_000316 COC(=O)c1ccc(cc1)C23CC3(C2)C(NP(=O)(c4ccccc4)c5ccccc5)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 P05 compound treatment 0.172 0.193 0.45 0.298 0.307 0.84 0.424 0.459137305699482 0.945883759687126 1.2953 0.9622 1965348 CMLD1_000317 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccc(Cl)c(c7)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 P06 compound treatment -0.059 -0.0379 -0.09 0.303 0.312 0.86 -0.053 -0.0178626943005181 -0.0367995199548755 0.4222 0.4894 1965349 CMLD1_000318 COCC1[C@@H](C)C2=C3C(CC[C@H]4C(OCc5ccc(F)cc5C(F)(F)F)OC[C@](C)([C@H]43)N(C2)C(=O)OC(C)(C)C)C1COC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 P07 compound treatment -0.429 -0.408 -0.96 0.2 0.209 0.57 -0.064 -0.0288626943005181 -0.0594609792338315 -0.2568 -0.2294 1965350 CMLD1_000319 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7c(O)c(C)cnc7CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 P08 compound treatment 0.2 0.221 0.52 0.111 0.12 0.33 -0.207 -0.171862694300518 -0.35405994986026 0.2862 0.4029 1965351 CMLD1_000320 COC(=O)C1(Cc2ccccc2)NCC3=C(C)C(=O)C(C)C3=C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 P09 compound treatment 0.1 0.121 0.28 0.179 0.188 0.52 0.148 0.183137305699482 0.377287145051503 0.6805 0.9719 1965352 CMLD1_000321 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 P10 compound treatment -0.15 -0.129 -0.3 0.143 0.152 0.42 -0.241 -0.205862694300518 -0.424104460358851 -0.1789 -0.2678 1965353 CMLD1_000322 CCCc1cc2C3C(CN(C(=O)c4ccccc4)C3(C)C(=O)OC)C(C)c2n1Cc5ccc(C)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 P11 compound treatment 0.316 0.337 0.79 0.105 0.114 0.31 0.308 0.343137305699482 0.706908370927226 1.0468 0.9451 1965354 CMLD1_000323 COCCn1c(cc2[C@H]3[C@H](CN(C(=O)c4ccccc4)[C@@]3(Cc5ccc(OC)cc5)C(=O)OC)Cc21)C(=O)N6CCCC6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 P12 compound treatment -0.111 -0.0899 -0.21 0.304 0.313 0.86 -0.2 -0.164862694300518 -0.339639021228197 0.1783 0.188 1965355 CMLD1_000324 CC[C@@H]1C(CO)C(CO)C2CC[C@H]3C(OC)OC[C@]4(C)[C@H]3C2=C1CN4C(=O)OC(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 P13 compound treatment -0.154 -0.133 -0.31 0.346 0.355 0.98 0.241 0.276137305699482 0.568879482591767 0.711 0.6069 1965356 CMLD1_000325 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6c(O)c(C)cnc6OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 P14 compound treatment -0.286 -0.265 -0.62 -0.333 -0.324 -0.89 -0.452 -0.416862694300518 -0.858792451982462 -1.3697 -0.9888 1965357 CMLD1_000326 COCC1[C@@H](C)C2=C3C(CC[C@H]4C(OCc5ccc(OC)cc5)OC[C@](C)([C@H]43)N(C2)C(=O)OC(C)(C)C)C1COC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 P15 compound treatment -0.037 -0.0159 -0.04 0.559 0.568 1.56 -0.024 0.0111373056994819 0.0229443272350994 0.8927 0.5718 1965358 CMLD1_000327 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CCn6cc(nc6C)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 P16 compound treatment -0.259 -0.238 -0.56 0.457 0.466 1.28 -0.25 -0.214862694300518 -0.442645654314361 0.1605 0.1095 1965359 CMLD1_000328 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6cc(F)cc7COCOc67 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 P17 compound treatment 0.107 0.128 0.3 0.382 0.391 1.07 -0.109 -0.0738626943005181 -0.152166949011379 0.7063 0.6273 1965360 CMLD1_000329 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]3C(=C)C(=O)C=C3CN1C(=O)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 P18 compound treatment -0.057 -0.0359 -0.08 0.371 0.38 1.04 0.051 0.0861373056994819 0.177454276864345 0.6565 0.618 1965361 CMLD1_000330 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 P19 compound treatment -0.24 -0.219 -0.51 0.097 0.106 0.29 -0.294 -0.258862694300518 -0.533291491430185 -0.4371 -0.5488 1965362 CMLD1_000331 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6nc7ccccc7[nH]6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 P20 compound treatment -0.095 -0.0739 -0.17 0.0 0.00894 0.02 -0.294 -0.258862694300518 -0.533291491430185 -0.3941 -0.7019 1965363 CMLD1_000332 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CCF 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 P21 mock treatment 0.048 0.0691 0.16 -0.108 -0.0991 -0.27 -0.385 -0.349862694300518 -0.720763563647003 -0.4794 -0.6088 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 P22 mock treatment 0.19 0.211 0.5 -0.108 -0.0991 -0.27 -0.121 -0.0858626943005181 -0.176888540952058 0.0275 0.0463 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 P23 mock treatment 0.105 0.126 0.3 -0.026 -0.0171 -0.05 0.184 0.219137305699482 0.451451920873541 0.4049 0.7467 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1462 P24 mock treatment -0.033 -0.0119 -0.03 0.111 0.12 0.33 0.355 0.390137305699482 0.80373460602822 0.6382 0.7343 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 A01 compound treatment -0.286 -0.265 -0.62 0.056 0.0649 0.18 -0.219 -0.183862694300518 -0.378781541800939 -0.4754 -0.6333 2065621 ICCB6_000001 CCOC(=O)[C@@H]1[C@@H](C(=O)OC)[C@@]2([C@H](N1c3ccccc3)c4ccccc4)C(=O)N(Cc5ccccc5)c6ccccc62 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 A02 compound treatment -0.162 -0.141 -0.33 0.188 0.197 0.54 -0.083 -0.0478626943005181 -0.0986034998065738 0.0642 0.0999 2065622 ICCB6_000002 OCCCCCCCCCc1ccc(C=O)o1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 A03 compound treatment 0.1 0.121 0.28 0.059 0.0679 0.19 -0.222 -0.186862694300518 -0.384961939786109 0.05 0.0973 2065623 ICCB6_000003 CC1(C)OC(=O)C=C(CC(O)c2ccccc2)O1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 A04 compound treatment -0.038 -0.0169 -0.04 -0.03 -0.0211 -0.06 -0.125 -0.0898626943005181 -0.185129071598951 -0.1632 -0.8244 2065624 ICCB6_000004 CO[C@H]1O[C@H](CO)[C@@H](OCc2ccccc2)[C@H](OCc3ccccc3)[C@@H]1OCCCc4ccc(C=O)o4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 A05 compound treatment -0.211 -0.19 -0.45 -0.238 -0.229 -0.63 0.163 0.198137305699482 0.408189134977352 -0.3856 -0.4417 2065625 ICCB6_000005 Clc1ccccc1C(CC(=O)c2ccccc2)C(=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 A06 compound treatment 0.0 0.0211 0.05 -0.045 -0.0361 -0.1 -0.305 -0.269862694300518 -0.555952950709141 -0.3495 -0.6165 2065626 ICCB6_000006 OCCCCCCCCCCc1ccc(C=O)o1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 A07 compound treatment -0.118 -0.0969 -0.23 -0.05 -0.0411 -0.11 -0.026 0.0091373056994819 0.0188240619116529 -0.1858 -0.7288 2065627 ICCB6_000007 CCOC(=O)CC1[C@@H]2[C@@H](NCc3ccccc3)c4cc(OCCCO)ccc4N2C(=O)[C@H](C)N1C(=O)CCc5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 A08 compound treatment 0.0 0.0211 0.05 -0.045 -0.0361 -0.1 0.167 0.202137305699482 0.416429665624245 0.2119 0.4917 2065628 ICCB6_000008 OC[C@H](COCCCc1ccc(C=O)o1)OCc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 A09 compound treatment 0.111 0.132 0.31 -0.125 -0.116 -0.32 0.259 0.294137305699482 0.605961870502786 0.3452 0.459 2065629 ICCB6_000009 CCOC(=O)CC1[C@@H]2[C@@H](NCc3ccccc3)c4cc(OCCCO)ccc4N2C(=O)[C@H](C(C)C)N1C(=O)CCc5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 A10 compound treatment 0.429 0.45 1.06 -0.045 -0.0361 -0.1 0.158 0.193137305699482 0.397888471668735 0.7839 0.6903 2065630 ICCB6_000010 OCCOCCCc1ccc(C=O)o1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 A11 compound treatment -0.2 -0.179 -0.42 -0.043 -0.0341 -0.09 -0.056 -0.0208626943005181 -0.0429799179400454 -0.3218 -0.7428 2065631 ICCB6_000011 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)c3ccc(OC)c(OC)c3)c4cc(OCCCO)ccc4N2C(=O)[C@H](Cc5ccccc5)N1C(=O)Cc6ccc(OC)cc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 A12 compound treatment -0.08 -0.0589 -0.14 -0.04 -0.0311 -0.09 -0.136 -0.100862694300518 -0.207790530877907 -0.2492 -0.9443 2065632 ICCB6_000012 OCc1ccc(CCc2ccc(C=O)o2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 A13 compound treatment -0.098 -0.0769 -0.18 -0.187 -0.178 -0.49 -0.067 -0.0318626943005181 -0.0656413772190014 -0.4248 -0.808 2065633 ICCB6_000013 CCOC(=O)CC(C#N)(C(=O)OCC)c1nsc2ccccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 A14 compound treatment 0.026 0.0471 0.11 0.059 0.0679 0.19 0.2 0.235137305699482 0.484414043461113 0.4515 0.8504 2065634 ICCB6_000014 OCCOCCOCCCc1ccc(C=O)o1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 A15 compound treatment 0.093 0.114 0.27 0.059 0.0679 0.19 0.217 0.252137305699482 0.519436298710409 0.5627 0.9167 ICCB6_000015 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 A16 compound treatment -0.189 -0.168 -0.39 0.13 0.139 0.38 -0.152 -0.116862694300518 -0.24075265346548 -0.1466 -0.2444 2065635 ICCB6_000016 OCC1CC2CCN1CC2CCc3ccc(C=O)o3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 A17 compound treatment 0.107 0.128 0.3 -0.087 -0.0781 -0.21 0.061 0.0961373056994819 0.198055603481578 0.1645 0.3921 1952805 ICCB6_000017 CC(C)(C)[Si](C)(C)OCCNC(=O)c1cc(cc2c(coc12)C(O)(c3ccccc3)c4ccccc4)c5cc(I)cc(I)c5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 A18 compound treatment 0.189 0.21 0.49 -0.034 -0.0251 -0.07 -0.148 -0.112862694300518 -0.232512122818587 0.1114 0.2023 2065636 ICCB6_000018 OCCCCNC(=O)OCCCc1ccc(C=O)o1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 A19 compound treatment -0.176 -0.155 -0.36 -0.182 -0.173 -0.48 -0.139 -0.103862694300518 -0.213970928863077 -0.6084 -0.9565 1952839 ICCB6_000019 Oc1ccccc1C#CC#Cc2ccccc2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 A20 compound treatment 0.125 0.146 0.34 -0.05 -0.0411 -0.11 0.074 0.109137305699482 0.22483732808398 0.2631 0.6178 2065637 ICCB6_000020 OCCCCc1ccc(C=O)o1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 A21 compound treatment 0.063 0.0841 0.2 -0.043 -0.0341 -0.09 -0.2 -0.164862694300518 -0.339639021228197 -0.1359 -0.3363 1952635 ICCB6_000021 COC(=O)[C@H](C)NC(=O)CC[C@@H]1C[C@H](C[C@@]2(CCC[C@H](COC(=O)NCC(c3ccccc3)c4ccccc4)O2)O1)OC(=O)NCc5ccc6OCOc6c5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 A22 compound treatment 0.071 0.0921 0.22 0.435 0.444 1.22 0.118 0.153137305699482 0.315483165199804 1.0115 0.7912 2065638 ICCB6_000022 OCCCCCCc1ccc(/C=C/COC(=O)Nc2ccccc2)o1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 A23 mock treatment 0.0 0.0211 0.05 -0.043 -0.0341 -0.09 0.235 0.270137305699482 0.556518686621428 0.296 0.5224 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 A24 mock treatment 0.158 0.179 0.42 0.0 0.00894 0.02 -0.227 -0.191862694300518 -0.395262603094725 0.0293 0.0506 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 B01 compound treatment -0.143 -0.122 -0.29 0.0 0.00894 0.02 0.08 0.115137305699482 0.23719812405432 -0.0144 -0.0386 2065621 ICCB6_000023 CCOC(=O)[C@@H]1[C@@H](C(=O)OC)[C@@]2([C@H](N1c3ccccc3)c4ccccc4)C(=O)N(Cc5ccccc5)c6ccccc62 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 B02 compound treatment 0.15 0.171 0.4 0.176 0.185 0.51 0.032 0.0671373056994819 0.138311756291603 0.6057 0.9137 2065639 ICCB6_000024 OB1OC(COCc2ccccc2)CC=C1C(=C)CCCc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 B03 compound treatment 0.32 0.341 0.8 0.176 0.185 0.51 0.677 0.712137305699482 1.46709732310312 1.6037 0.9176 2065640 ICCB6_000025 CC1(C)OC(=O)C=C(CC(O)C2CCCCC2)O1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 B04 compound treatment -0.263 -0.242 -0.57 0.0 0.00894 0.02 -0.171 -0.135862694300518 -0.279895174038222 -0.4759 -0.75 2065641 ICCB6_000026 CC(C)C(=C)C1=CCC(COCc2ccccc2)OB1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 B05 compound treatment 0.095 0.116 0.27 0.0 0.00894 0.02 0.095 0.130137305699482 0.268100113980169 0.3267 0.8518 2065642 ICCB6_000027 C[Si](C)(C(NP(=O)(c1ccccc1)c2ccccc2)c3ccccc3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 B06 compound treatment 0.24 0.261 0.61 -0.167 -0.158 -0.43 0.0 0.0351373056994819 0.072387511116458 0.1457 0.1928 2065643 ICCB6_000028 CCCC(=C)C1=CCC(COCc2ccccc2)OB1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 B07 compound treatment 0.154 0.175 0.41 -0.125 -0.116 -0.32 -0.133 -0.0978626943005181 -0.201610132892737 -0.0627 -0.1122 2065644 ICCB6_000029 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)c3ccc(OC)c(OC)c3)c4cc(OCCCO)ccc4N2C(=O)[C@H](C)N1C(=O)CCc5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 B08 compound treatment 0.133 0.154 0.36 -0.227 -0.218 -0.6 -0.12 -0.0848626943005181 -0.174828408290335 -0.2375 -0.3291 2065645 ICCB6_000030 O[C@@H]([C@H](Oc1ccccc1)C=C)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 B09 compound treatment 0.118 0.139 0.33 0.0 0.00894 0.02 0.059 0.0941373056994819 0.193935338158131 0.3151 0.8266 2065646 ICCB6_000031 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)C(C)C)c3cc(OCCCO)ccc3N2C(=O)[C@H](C(C)C)N1C(=O)Cc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 B10 compound treatment 0.133 0.154 0.36 0.143 0.152 0.42 0.0 0.0351373056994819 0.072387511116458 0.4922 0.8825 2065647 ICCB6_000032 O[C@H](COCc1ccccc1)[C@H](Oc2ccccc2)C=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 B11 compound treatment 0.267 0.288 0.68 0.226 0.235 0.65 -0.15 -0.114862694300518 -0.236632388142033 0.6274 0.6499 2065648 ICCB6_000033 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)C(C)C)c3cc(OCCCO)ccc3N2C(=O)[C@H](Cc4ccccc4)N1C(=O)Cc5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 B12 compound treatment 0.737 0.758 1.78 0.156 0.165 0.45 0.273 0.308137305699482 0.634803727766912 1.6578 0.8517 2065649 ICCB6_000034 CC(C)C(=C)C(=O)CCC(COCc1ccccc1)OC(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 B13 compound treatment -0.167 -0.146 -0.34 0.2 0.209 0.57 -0.045 -0.0098626943005181 -0.0203184586610893 0.1216 0.1817 2065650 ICCB6_000035 [O-][N+](=O)c1ccc(OS(=O)(=O)C(F)(F)F)c(I)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 B14 compound treatment 0.043 0.0641 0.15 0.235 0.244 0.67 0.029 0.0641373056994819 0.132131358306433 0.5504 0.7866 2065651 ICCB6_000036 CCCC(=C=CC[C@@H](OC(=O)Nc1ccc(Br)cc1)c2ccccc2)CCOC(=O)Nc3ccc(Br)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 B15 compound treatment 0.091 0.112 0.26 0.167 0.176 0.48 -0.143 -0.107862694300518 -0.22221145950997 0.3031 0.5104 1952458 ICCB6_000037 Fc1ccc(cc1Br)[C@@H]2C3=C(C[C@@H]4C2=CCn5n4c(=O)n(c6ccccc6)c5=O)C(=O)OC3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 B16 compound treatment 0.0 0.0211 0.05 0.167 0.176 0.48 0.348 0.383137305699482 0.789313677396158 0.7635 0.8237 2065652 ICCB6_000038 CC(C)C(=C=CC[C@H](COCc1ccccc1)OC(=O)c2ccc(Br)cc2)CCOC(=O)c3ccc(Br)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 B17 compound treatment 0.467 0.488 1.15 0.0 0.00894 0.02 -0.125 -0.0898626943005181 -0.185129071598951 0.5703 0.4902 1952808 ICCB6_000039 CCCCCc1cc2ccccc2o1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 B18 compound treatment 0.118 0.139 0.33 0.0 0.00894 0.02 0.24 0.275137305699482 0.566819349930044 0.5304 0.8098 2065653 ICCB6_000040 CC1(C)OC[C@@H](C=C)[C@H](CCc2ccccc2)O1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 B19 compound treatment 0.0 0.0211 0.05 0.125 0.134 0.37 -0.28 -0.244862694300518 -0.504449634166059 -0.0501 -0.0799 1952842 ICCB6_000041 COC(=O)Cc1cc(cc(I)c1O)c2cc(F)cc(I)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 B20 compound treatment 0.0 0.0211 0.05 -0.04 -0.0311 -0.09 2.407 2.44213730569948 3.02724509210183 1.7272 0.5702 2065654 ICCB6_000042 CCC[C@@]1(CCO[Si](c2ccccc2)(c3ccccc3)C(C)(C)C)O[C@@H](Cc4ccccc4)CC=C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 B21 compound treatment 0.059 0.0801 0.19 0.12 0.129 0.35 0.167 0.202137305699482 0.416429665624245 0.5538 0.9576 1952636 ICCB6_000043 COC(=O)[C@H](C)NC(=O)CC[C@@H]1C[C@H](C[C@@]2(CCC[C@H](COC(=O)NCCc3ccc(Cl)cc3)O2)O1)OC(=O)NCc4ccc5OCOc5c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 B22 compound treatment 0.133 0.154 0.36 -0.031 -0.0221 -0.06 0.038 0.0731373056994819 0.150672552261942 0.2613 0.6578 3056822 ICCB6_000044 CC(C)[Si](OC[C@H]1OB(O)C[C@@H]2[C@H]3[C@@H](CC(=C12)C)C(=O)c4ccccc4C3=O)(C(C)C)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 B23 mock treatment -0.062 -0.0409 -0.1 0.0 0.00894 0.02 -0.053 -0.0178626943005181 -0.0367995199548755 -0.0626 -0.5912 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 B24 mock treatment 0.316 0.337 0.79 -0.069 -0.0601 -0.17 0.143 0.178137305699482 0.366986481742886 0.5745 0.646 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 C01 compound treatment -0.25 -0.229 -0.54 0.083 0.0919 0.25 -0.136 -0.100862694300518 -0.207790530877907 -0.285 -0.4523 2065655 ICCB6_000045 CCOC(=O)[C@@H]1[C@@H](C(=O)OC)[C@@]2([C@H](N1c3ccccc3)c4ccc(C)cc4)C(=O)N(Cc5ccccc5)c6ccccc62 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 C02 compound treatment 0.273 0.294 0.69 0.364 0.373 1.02 -0.217 -0.181862694300518 -0.374661276477493 0.7748 0.5997 2065656 ICCB6_000046 C[C@@H]([C@H](O)c1ccc(CCCCCCO)o1)C(=O)N2[C@@H](C)[C@H](OC2=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 C03 compound treatment 0.3 0.321 0.76 -0.091 -0.0821 -0.23 0.522 0.557137305699482 1.14777676053601 0.9686 0.6956 2065657 ICCB6_000047 COC(=O)c1cn2c(c1C(=O)OC)c(=O)n(C)c3ccccc32 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 C04 compound treatment -0.067 -0.0459 -0.11 0.243 0.252 0.69 -0.187 -0.151862694300518 -0.312857296625794 0.1567 0.2043 2065658 ICCB6_000048 C[C@@H]([C@H](O)c1ccc(CCCCCCO)o1)C(=O)N2[C@H](COC2=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 C05 compound treatment -0.043 -0.0219 -0.05 -0.143 -0.134 -0.37 -0.04 -0.0048626943005181 -0.010017795352473 -0.2482 -0.667 2065659 ICCB6_000049 C[Si](C)(C(NP(=O)(c1ccccc1)c2ccccc2)c3ccccc3Cl)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 C06 compound treatment -0.2 -0.179 -0.42 -0.375 -0.366 -1.01 -0.042 -0.00686269430051811 -0.0141380606759195 -0.8318 -0.7629 2065660 ICCB6_000050 CC(C)[C@H]1COC(=O)N1C(=O)[C@@H](C)[C@H](O)c2ccc(CCCCCCO)o2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 C07 compound treatment 0.188 0.209 0.49 0.069 0.0779 0.21 0.118 0.153137305699482 0.315483165199804 0.5898 0.9476 2065661 ICCB6_000051 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)C(C)C)c3cc(OCCCO)ccc3N2C(=O)[C@H](C)N1C(=O)CCc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 C08 compound treatment 0.25 0.271 0.64 0.037 0.0459 0.13 0.211 0.246137305699482 0.507075502740069 0.7339 0.8901 2065662 ICCB6_000052 CC(C)[C@@H]1N(C(=O)[C@@H](C)[C@H](O)c2ccc(CCCCCCO)o2)C(=O)OC1(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 C09 compound treatment -0.2 -0.179 -0.42 -0.094 -0.0851 -0.23 -0.211 -0.175862694300518 -0.362300480507153 -0.5871 -0.9744 2065663 ICCB6_000053 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)C(C)C)c3cc(OCCCO)ccc3N2C(=O)[C@H](CC(C)C)N1C(=O)Cc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 C10 compound treatment -0.159 -0.138 -0.32 -0.094 -0.0851 -0.23 0.182 0.217137305699482 0.447331655550094 -0.0639 -0.1066 2065664 ICCB6_000054 COC(=O)[C@H](Cc1ccccc1)NC(=O)OC/C=C/c2ccc(CCCCCCO)o2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 C11 compound treatment 0.188 0.209 0.49 -0.162 -0.153 -0.42 -0.256 -0.220862694300518 -0.4550064502847 -0.2215 -0.28 2065665 ICCB6_000055 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)C(C)C)c3cc(OCCCO)ccc3N2C(=O)[C@H](Cc4ccccc4)N1C(=O)Cc5ccc(OC)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 C12 compound treatment 0.167 0.188 0.44 0.0 0.00894 0.02 0.043 0.0781373056994819 0.160973215570559 0.3626 0.769 2065666 ICCB6_000056 CCc1cccc(NC(=O)OC/C=C/c2ccc(CCCCCCO)o2)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 C13 compound treatment 0.227 0.248 0.58 0.13 0.139 0.38 0.051 0.0861373056994819 0.177454276864345 0.6599 0.9169 1065064 ICCB6_000057 [O-][N+](=O)c1ccc(CBr)c(I)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 C14 compound treatment -0.05 -0.0289 -0.07 -0.034 -0.0251 -0.07 0.107 0.142137305699482 0.292821705920848 0.0901 0.2921 2065667 ICCB6_000058 OCCCCCCc1ccc(/C=C/COC(=O)Nc2ccc(Oc3ccccc3)cc2)o1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 C15 compound treatment -0.308 -0.287 -0.67 0.194 0.203 0.56 0.0 0.0351373056994819 0.072387511116458 -0.0259 -0.0295 1952482 ICCB6_000059 Fc1ccc(cc1Br)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@]5(C#N)C(=O)C(=C(Cl)C(=O)[C@@]25C#N)Cl)C(=O)N(C4=O)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 C16 compound treatment 0.0 0.0211 0.05 -0.132 -0.123 -0.34 0.041 0.0761373056994819 0.156852950247112 -0.076 -0.2021 2065668 ICCB6_000060 COc1cccc(C)c1NC(=O)OC/C=C/c2ccc(CCCCCCO)o2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 C17 compound treatment -0.185 -0.164 -0.39 0.25 0.259 0.71 0.13 0.165137305699482 0.340204757140484 0.3846 0.4381 1952809 ICCB6_000061 CC(=O)Oc1ccccc1C#Cc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 C18 compound treatment 0.269 0.29 0.68 0.533 0.542 1.49 0.3 0.335137305699482 0.69042730963344 1.6524 0.9296 2065669 ICCB6_000062 OCCCCCCc1ccc(/C=C/COC(=O)Nc2ccc(C#N)cc2)o1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 C19 compound treatment 0.25 0.271 0.64 0.313 0.322 0.88 0.304 0.339137305699482 0.698667840280333 1.2823 0.9901 1952773 ICCB6_000063 CCCNC(=O)c1cc(cc2c3C(=O)OC4(CCCC4)c3oc12)c5cc(F)cc(F)c5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 C20 compound treatment 0.0 0.0211 0.05 -0.065 -0.0561 -0.15 0.1 0.135137305699482 0.278400777288785 0.1005 0.3121 2065670 ICCB6_000064 CCOC(=O)CNC(=O)OC/C=C/c1ccc(CCCCCCO)o1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 C21 compound treatment 0.267 0.288 0.68 0.06 0.0689 0.19 0.105 0.140137305699482 0.288701440597402 0.6674 0.8773 1952585 ICCB6_000065 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CC[C@@H]2C[C@H](C[C@@]3(CCC[C@H](COC(=O)NCCCN4CCCC4=O)O3)O2)OC(=O)NCc5cccc6ccccc56 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 C22 compound treatment 0.133 0.154 0.36 0.581 0.59 1.62 0.0 0.0351373056994819 0.072387511116458 1.187 0.7139 2065671 ICCB6_000066 OCCCCCCc1ccc(/C=C/COC(=O)Nc2ccccc2F)o1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 C23 mock treatment 0.059 0.0801 0.19 -0.178 -0.169 -0.46 -0.25 -0.214862694300518 -0.442645654314361 -0.4149 -0.6205 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 C24 mock treatment 0.235 0.256 0.6 0.032 0.0409 0.11 0.292 0.327137305699482 0.673946248339654 0.8019 0.8803 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 D01 compound treatment -0.286 -0.265 -0.62 0.5 0.509 1.4 -0.031 0.0041373056994819 0.00852339860303651 0.4525 0.2956 2065672 ICCB6_000067 CCOC(=O)[C@@H]1[C@@H](C(=O)OC)[C@@]2([C@H](N1c3ccccc3)c4ccc(Cl)cc4)C(=O)N(Cc5ccccc5)c6ccccc62 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 D02 compound treatment 0.233 0.254 0.6 0.378 0.387 1.06 -0.341 -0.305862694300518 -0.630117726531179 0.5952 0.4335 2065673 ICCB6_000068 CC(C)[Si](OC[C@@H]1CC=C(C)B(O)O1)(C(C)C)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 D03 compound treatment -0.04 -0.0189 -0.04 0.033 0.0419 0.12 -0.604 -0.568862694300518 -1.1719326165644 -0.6357 -0.5395 2065674 ICCB6_000069 CCOC(=O)C1[C@H](CCc2ccccc2)O[C@H](CCc3ccccc3)CC1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 D04 compound treatment -0.033 -0.0119 -0.03 0.131 0.14 0.38 -0.333 -0.297862694300518 -0.613636665237392 -0.1484 -0.2048 2065675 ICCB6_000070 CC(C)[Si](OC[C@H]1OB(O)CC=C1)(C(C)C)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 D05 compound treatment 0.143 0.164 0.39 0.308 0.317 0.87 -0.16 -0.124862694300518 -0.257233714759266 0.5772 0.5849 2065676 ICCB6_000071 C[Si](C)(C(N[Si](=O)(=O)c1ccccc1)c2ccccc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 D06 compound treatment 0.536 0.557 1.31 -0.14 -0.131 -0.36 -0.103 -0.0678626943005181 -0.139806153041039 0.468 0.3426 2065677 ICCB6_000072 CC(C)[Si](OCC(O)C1=C(C)C[C@@H]2[C@H]([C@H]1CO)C(=O)N(Cc3ccccc3)C2=O)(C(C)C)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 D07 compound treatment 0.333 0.354 0.83 -0.2 -0.191 -0.52 0.032 0.0671373056994819 0.138311756291603 0.2577 0.2592 2065678 ICCB6_000073 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)c3ccccc3)c4cc(OCCCO)ccc4N2C(=O)[C@H](C)N1C(=O)Cc5ccc(OC)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 D08 compound treatment -0.095 -0.0739 -0.17 -0.028 -0.0191 -0.05 -0.178 -0.142862694300518 -0.294316102670285 -0.3005 -0.869 2065679 ICCB6_000074 CC1=C2[C@H](OB(O)C[C@@H]2[C@H]3[C@@H](C1)C(=O)N(Cc4ccccc4)C3=O)C(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 D09 compound treatment 0.3 0.321 0.76 -0.257 -0.248 -0.68 -0.237 -0.201862694300518 -0.415863929711958 -0.1975 -0.1797 2065680 ICCB6_000075 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)C(C)C)c3cc(OCCCO)ccc3N2C(=O)[C@H](CC(C)C)N1C(=O)CCc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 D10 compound treatment 0.4 0.421 0.99 0.162 0.171 0.47 -0.312 -0.276862694300518 -0.570373879341204 0.5138 0.4158 2065681 ICCB6_000076 CC1=C2[C@H](OB(O)C[C@@H]2[C@H]3[C@@H](C1)C(=O)N(Cc4ccccc4)C3=O)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 D11 compound treatment 0.0 0.0211 0.05 0.395 0.404 1.11 -0.213 -0.177862694300518 -0.366420745830599 0.4579 0.3914 2065682 ICCB6_000077 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)c3ccccc3)c4cc(OCCCO)ccc4N2C(=O)[C@H](Cc5ccccc5)N1C(=O)Cc6ccc(OC)cc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 D12 compound treatment 0.125 0.146 0.34 0.069 0.0779 0.21 0.167 0.202137305699482 0.416429665624245 0.5625 0.9684 2065683 ICCB6_000078 CC(C)[Si](OCC(O)/C(=C\CO)/C)(C(C)C)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 D13 compound treatment 0.308 0.329 0.77 0.846 0.855 2.35 0.214 0.249137305699482 0.513255900725239 2.0996 0.8312 1952278 ICCB6_000079 COC(=O)c1nc(oc1C)C(NC(=O)CCc2cn(CC=C)c3ccccc23)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 D14 compound treatment -0.065 -0.0439 -0.1 0.571 0.58 1.59 -0.069 -0.0338626943005181 -0.0697616425424479 0.8201 0.5131 2065684 ICCB6_000080 CC(C)[Si](OCC(O)/C=C\CO)(C(C)C)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 D15 compound treatment 0.074 0.0951 0.22 0.676 0.685 1.88 -0.074 -0.0388626943005181 -0.0800623058510643 1.1696 0.6165 2065685 ICCB6_000081 CCOCOc1cc(O)c(C(=O)/C=C/c2ccccc2)c(OCOCC)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 D16 compound treatment 0.536 0.557 1.31 0.147 0.156 0.43 -0.093 -0.0578626943005181 -0.119204826423807 0.9352 0.6757 2065686 ICCB6_000082 CC(C)[Si](OC[C@@H](O)[C@@]1(C)OC(C)(C)OC1CO)(C(C)C)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 D17 compound treatment 0.75 0.771 1.81 0.205 0.214 0.59 -0.2 -0.164862694300518 -0.339639021228197 1.1906 0.6147 1952811 ICCB6_000083 CC(C)(C)[Si](C)(C)Oc1ccc(C#C)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 D18 compound treatment 0.185 0.206 0.48 -0.018 -0.00906 -0.02 0.357 0.392137305699482 0.807854871351667 0.732 0.7766 2065687 ICCB6_000084 CC(C)[Si](OC[C@@H](O)[C@H]1OC(C)(C)OC1CO)(C(C)C)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 D19 compound treatment 0.16 0.181 0.43 0.207 0.216 0.59 -0.229 -0.193862694300518 -0.399382868418172 0.358 0.43 1952780 ICCB6_000085 COc1cccc(c1)c2c(oc3ccccc23)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 D20 compound treatment -0.143 -0.122 -0.29 0.333 0.342 0.94 0.029 0.0641373056994819 0.132131358306433 0.4532 0.4572 2065688 ICCB6_000086 CC1(C)OC(CO)[C@H](O1)[C@H](O)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 D21 compound treatment 0.05 0.0711 0.17 0.061 0.0699 0.19 0.152 0.187137305699482 0.385527675698396 0.4301 0.9308 1952670 ICCB6_000087 COCCNC(=O)OC[C@H]1CCC[C@@]2(C[C@@H](C[C@@H](CCC(=O)N[C@@H](C)C(=O)OC)O2)OC(=O)NCCc3ccc(F)cc3)O1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 D22 compound treatment 0.095 0.116 0.27 2.258 2.27 3.91 -0.257 -0.221862694300518 -0.457066582946424 2.1517 0.5452 2065689 ICCB6_000088 C/C(=C/CO)/[C@H](O)C(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 D23 mock treatment 0.056 0.0771 0.18 0.781 0.79 2.17 -0.214 -0.178862694300518 -0.368480878492323 1.1452 0.5184 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 D24 mock treatment -0.074 -0.0529 -0.12 0.107 0.116 0.32 0.0 0.0351373056994819 0.072387511116458 0.1539 0.4402 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 E01 compound treatment -0.204 -0.183 -0.43 0.0 0.00894 0.02 -0.016 0.0191373056994819 0.0394253885288856 -0.2114 -0.4886 2065690 ICCB6_000089 CCOC(=O)[C@@H]1[C@@H](C(=O)OC)[C@@]2([C@H](N1c3ccccc3)c4ccc(Cl)c(Cl)c4)C(=O)N(Cc5ccccc5)c6ccccc62 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 E02 compound treatment 0.214 0.235 0.55 0.125 0.134 0.37 0.071 0.106137305699482 0.21865693009881 0.6581 0.9409 2065691 ICCB6_000090 COc1ccc(NC(=O)OC/C=C/c2ccc(CCCCCCO)o2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 E03 compound treatment -0.023 -0.00188 0.0 0.059 0.0679 0.19 0.231 0.266137305699482 0.548278155974534 0.4218 0.7282 2065692 ICCB6_000091 CCOC(=O)C1[C@@H](O[C@@H](CC1=O)c2ccccc2)C3CCCCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 E04 compound treatment -0.036 -0.0149 -0.04 -0.045 -0.0361 -0.1 -0.045 -0.0098626943005181 -0.0203184586610893 -0.0891 -0.8329 2065693 ICCB6_000092 COc1cccc(c1)c2cc(oc2CCCCCCO)[C@@H](O)[C@H](C)C(=O)N3[C@@H](Cc4ccccc4)COC3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 E05 compound treatment 0.25 0.271 0.64 -0.042 -0.0331 -0.09 0.189 0.224137305699482 0.461752584182157 0.5824 0.7348 2065694 ICCB6_000093 COc1ccc(cc1)C(NP(=O)(c2ccccc2)c3ccccc3)[Si](C)(C)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 E06 compound treatment -0.257 -0.236 -0.55 -0.042 -0.0331 -0.09 -0.257 -0.221862694300518 -0.457066582946424 -0.6367 -0.8787 2065695 ICCB6_000094 CC(=O)OC/C=C/c1ccc(CCCCCCO)o1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 E07 compound treatment 0.143 0.164 0.39 -0.125 -0.116 -0.32 0.0 0.0351373056994819 0.072387511116458 0.0806 0.1593 2065696 ICCB6_000095 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)C(C)C)c3cc(OCCCO)ccc3N2C(=O)[C@H](C)N1C(=O)Cc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 E08 compound treatment 0.0 0.0211 0.05 0.238 0.247 0.68 -0.037 -0.0018626943005181 -0.00383739736730313 0.4182 0.6147 2065697 ICCB6_000096 CCOC(=O)c1cccc(NC(=O)OC/C=C/c2ccc(CCCCCCO)o2)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 E09 compound treatment 0.2 0.221 0.52 0.13 0.139 0.38 -0.128 -0.0928626943005181 -0.191309469584121 0.4103 0.6096 2065698 ICCB6_000097 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)c3ccccc3)c4cc(OCCCO)ccc4N2C(=O)[C@H](CC(C)C)N1C(=O)Cc5ccc(OC)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 E10 compound treatment 0.071 0.0921 0.22 0.0 0.00894 0.02 0.136 0.171137305699482 0.352565553110823 0.3429 0.827 2065699 ICCB6_000098 CCCCOC(=O)c1ccc(NC(=O)OC/C=C/c2ccc(CCCCCCO)o2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 E11 compound treatment 0.188 0.209 0.49 0.125 0.134 0.37 0.158 0.193137305699482 0.397888471668735 0.7262 0.9922 1952474 ICCB6_000099 OCCCCCNC(CCO)Cc1ccc2ccccc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 E12 compound treatment 0.294 0.315 0.74 0.0 0.00894 0.02 -0.043 -0.0078626943005181 -0.0161981933376428 0.4328 0.5834 2065700 ICCB6_000100 COC(=O)[C@@H](NC(=O)OC/C=C/c1ccc(CCCCCCO)o1)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 E13 compound treatment -0.154 -0.133 -0.31 0.053 0.0619 0.17 -0.103 -0.0678626943005181 -0.139806153041039 -0.1629 -0.4261 1952280 ICCB6_000101 COC(=O)c1nc2oc1CC/C=C/Cn3cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)NC2C(C)C)c4ccccc34 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 E14 compound treatment -0.295 -0.274 -0.64 0.053 0.0619 0.17 -0.031 0.0041373056994819 0.00852339860303651 -0.2688 -0.4033 2065701 ICCB6_000102 COc1cccc(Cl)c1NC(=O)OC/C=C/c2ccc(CCCCCCO)o2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 E15 compound treatment 0.711 0.732 1.72 0.176 0.185 0.51 0.174 0.209137305699482 0.430850594256308 1.5365 0.8321 1952487 ICCB6_000103 Fc1ccc(cc1Br)[C@H]2C3=CCn4n(C3C[C@@]5(C#N)C(=O)C(=C(Cl)C(=O)[C@@]25C#N)Cl)c(=O)n(c6ccccc6)c4=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 E16 compound treatment -0.25 -0.229 -0.54 -0.05 -0.0411 -0.11 0.174 0.209137305699482 0.430850594256308 -0.1272 -0.1821 2065702 ICCB6_000104 C[C@@H]([C@H](O)c1cc(c(CCCCCCO)o1)c2ccccc2)C(=O)N3[C@@H](Cc4ccccc4)COC3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 E17 compound treatment 0.0 0.0211 0.05 0.0 0.00894 0.02 -0.176 -0.140862694300518 -0.290195837346838 -0.1247 -0.422 1952813 ICCB6_000105 OCCCC#Cc1cc(O)cc(Cl)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 E18 compound treatment -0.196 -0.175 -0.41 -0.045 -0.0361 -0.1 0.0 0.0351373056994819 0.072387511116458 -0.2529 -0.5892 2065703 ICCB6_000106 COc1cccc(c1)c2cc(oc2CCCCCCO)[C@@H](OC(=O)C)[C@H](C)C(=O)N3[C@@H](Cc4ccccc4)COC3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 E19 compound treatment -0.105 -0.0839 -0.2 -0.045 -0.0361 -0.1 0.043 0.0781373056994819 0.160973215570559 -0.0782 -0.2861 3107406 ICCB6_000107 COC(=O)/C=C/c1cc(OC)c2oc(c(C)c2c1)c3ccccc3.c1ccsc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 E20 compound treatment -0.222 -0.201 -0.47 -0.08 -0.0711 -0.2 0.188 0.223137305699482 0.459692451520434 -0.1202 -0.1748 2065704 ICCB6_000108 C[C@@H]([C@H](OC(=O)C)c1cc(c(CCCCCCO)o1)c2ccccc2)C(=O)N3[C@@H](Cc4ccccc4)COC3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 E21 compound treatment 0.214 0.235 0.55 0.087 0.0959 0.26 -0.037 -0.0018626943005181 -0.00383739736730313 0.4693 0.766 ICCB6_000109 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 E22 compound treatment 0.071 0.0921 0.22 -0.043 -0.0341 -0.09 0.526 0.561137305699482 1.1560172911829 0.7385 0.6259 2065705 ICCB6_000110 C[C@@H]([C@H](O)c1cc(c(CCCCCCO)o1)c2cccc(C)c2)C(=O)N3[C@@H](Cc4ccccc4)COC3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 E23 mock treatment 0.0 0.0211 0.05 0.091 0.0999 0.27 0.0 0.0351373056994819 0.072387511116458 0.229 0.7944 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 E24 mock treatment -0.176 -0.155 -0.36 -0.154 -0.145 -0.4 0.078 0.113137305699482 0.233077858730873 -0.3059 -0.5201 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 F01 compound treatment 0.0 0.0211 0.05 -0.067 -0.0581 -0.16 0.0 0.0351373056994819 0.072387511116458 -0.0216 -0.1188 2065706 ICCB6_000111 CCOC(=O)[C@@H]1[C@@H](C(=O)OC)[C@@]2([C@H](N1c3ccccc3)c4ccc(OC)cc4)C(=O)N(Cc5ccccc5)c6ccccc62 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 F02 compound treatment 0.261 0.282 0.66 0.176 0.185 0.51 -0.281 -0.245862694300518 -0.506509766827782 0.3841 0.393 2065707 ICCB6_000112 CC(C)[Si](OC[C@@H](O)C(C=C)C(O)c1ccccc1)(C(C)C)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 F03 compound treatment 0.833 0.854 2.01 0.176 0.185 0.51 0.318 0.353137305699482 0.727509697544459 1.8735 0.8529 1009686 ICCB6_000113 O=C(CC(C(=O)c1ccccc1)c2ccccc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 F04 compound treatment -0.179 -0.158 -0.37 -0.08 -0.0711 -0.2 -0.033 0.0021373056994819 0.00440313327958996 -0.3246 -0.7736 2065708 ICCB6_000114 OC/C=C\C(O)c1ccccc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 F05 compound treatment 0.65 0.671 1.58 0.391 0.4 1.1 0.813 0.848137305699482 1.74727536509748 2.5548 0.9831 2065709 ICCB6_000115 CCCCCCCCNC(=O)CC[C@H]1O[C@H](O[C@H]2O[C@H](CCC(=O)NCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 F06 compound treatment 0.214 0.235 0.55 -0.167 -0.158 -0.43 -0.029 0.0061373056994819 0.0126436639264831 0.0759 0.1079 2065710 ICCB6_000116 CC1=C([C@H](O)C(C)(C)C)[C@H](CO)[C@H]2[C@@H](C1)C(=O)N(Cc3ccccc3)C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 F07 compound treatment 0.308 0.329 0.77 0.19 0.199 0.55 -0.308 -0.272862694300518 -0.562133348694311 0.4381 0.3975 2065711 ICCB6_000117 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)c3ccc(OC)c(OC)c3)c4cc(OCCCO)ccc4N2C(=O)[C@H](C)N1C(=O)Cc5ccc(OC)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 F08 compound treatment 0.188 0.209 0.49 0.038 0.0469 0.13 -0.297 -0.261862694300518 -0.539471889415355 0.047 0.0634 2065712 ICCB6_000118 CC1=C([C@H](O)c2ccccc2)[C@H](CO)[C@H]3[C@@H](C1)C(=O)N(Cc4ccccc4)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 F09 compound treatment -0.316 -0.295 -0.69 0.0 0.00894 0.02 -0.222 -0.186862694300518 -0.384961939786109 -0.6086 -0.7667 2065713 ICCB6_000119 CCOC(=O)CC1[C@@H]2[C@@H](NCc3ccccc3)c4cc(OCCCO)ccc4N2C(=O)[C@H](CC(C)C)N1C(=O)CCc5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 F10 compound treatment 0.133 0.154 0.36 -0.075 -0.0661 -0.18 0.0 0.0351373056994819 0.072387511116458 0.1463 0.3553 2065714 ICCB6_000120 C[C@@H](O)C1=CC[C@@H]2[C@H]([C@H]1CO)C(=O)N(Cc3ccccc3)C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 F11 compound treatment 0.267 0.288 0.68 0.032 0.0409 0.11 0.3 0.335137305699482 0.69042730963344 0.8549 0.8777 1952476 ICCB6_000121 OCCCCCN(Cc1ccccc1Br)[C@@H](COCc2c(Br)sc3ccc(Cl)cc23)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 F12 compound treatment -0.318 -0.297 -0.7 0.0 0.00894 0.02 0.036 0.0711373056994819 0.146552286938496 -0.3044 -0.4263 2065715 ICCB6_000122 OC[C@@H]1[C@H]2[C@@H](CC=C1CO)C(=O)N(Cc3ccccc3)C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 F13 compound treatment -0.097 -0.0759 -0.18 0.125 0.134 0.37 -0.036 -8.62694300518101E-4 -0.00177726470557985 0.1084 0.265 1952282 ICCB6_000123 COC(=O)c1nc2oc1CC/C=C/CNC(=O)O[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC2C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 F14 compound treatment -0.053 -0.0319 -0.08 0.111 0.12 0.33 -0.14 -0.104862694300518 -0.2160310615248 0.0223 0.0555 2065716 ICCB6_000124 CC1=C(CO)[C@H](CO)[C@H]2[C@@H](C1)C(=O)N(Cc3ccccc3)C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 F15 compound treatment 0.087 0.108 0.25 0.526 0.535 1.47 0.211 0.246137305699482 0.507075502740069 1.2882 0.8176 1952488 ICCB6_000125 Fc1ccc(cc1Br)[C@H]2C3=CCC4=C(C3CC5=C2C(=O)C(=CC5=O)I)C(=O)C(=CC4=O)I 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 F16 compound treatment 0.393 0.414 0.97 0.217 0.226 0.62 0.143 0.178137305699482 0.366986481742886 1.1328 0.9346 2065717 ICCB6_000126 C/C(=C/CO)/C(O)c1ccccc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 F17 compound treatment -0.276 -0.255 -0.6 0.12 0.129 0.35 -0.132 -0.0968626943005181 -0.199550000231014 -0.2568 -0.3545 1952814 ICCB6_000127 CC(=O)Cc1c(Cl)cc(cc1I)C(=O)NCCO[Si](C)(C)C(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 F18 compound treatment 0.2 0.221 0.52 -0.217 -0.208 -0.57 0.026 0.0611373056994819 0.125950960321263 0.043 0.0549 2065718 ICCB6_000128 CC(C)[Si](OCC1OB(O)CC=C1C)(C(C)C)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 F19 compound treatment 0.154 0.175 0.41 0.25 0.259 0.71 0.0 0.0351373056994819 0.072387511116458 0.6904 0.8365 1952785 ICCB6_000129 CCc1cc(OC)c2oc(c(C(=O)c3ccccc3)c2c1)c4ccc(Oc5ccccc5)c(OC)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 F20 compound treatment 0.125 0.146 0.34 0.0 0.00894 0.02 -0.102 -0.0668626943005181 -0.137746020379316 0.1331 0.3587 2065719 ICCB6_000130 OB1CC=C(C(O1)c2ccccc2)C(=C)COCc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 F21 compound treatment -0.211 -0.19 -0.45 -0.08 -0.0711 -0.2 -0.059 -0.0238626943005181 -0.0491603159252152 -0.399 -0.8143 3107360 ICCB6_000131 Cc1ccc(cc1)S(=O)(=O)O.Cc1cc(=O)oc2ccccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 F22 compound treatment 0.2 0.221 0.52 -0.079 -0.0701 -0.19 0.167 0.202137305699482 0.416429665624245 0.4296 0.6194 2065720 ICCB6_000132 OC/C=C(\C(O)c1ccccc1)/C(=C)COCc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 F23 mock treatment 0.0 0.0211 0.05 -0.421 -0.412 -1.13 0.1 0.135137305699482 0.278400777288785 -0.4643 -0.3978 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 F24 mock treatment 0.444 0.465 1.09 0.071 0.0799 0.22 0.0 0.0351373056994819 0.072387511116458 0.8003 0.7156 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 G01 compound treatment -0.259 -0.238 -0.56 0.136 0.145 0.4 -0.074 -0.0388626943005181 -0.0800623058510643 -0.1394 -0.2016 2065721 ICCB6_000133 CCOC(=O)[C@@H]1[C@@H](C(=O)OC)[C@@]2([C@H](N1c3ccccc3)c4cccs4)C(=O)N(Cc5ccccc5)c6ccccc62 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 G02 compound treatment 0.048 0.0691 0.16 0.129 0.138 0.38 0.111 0.146137305699482 0.301062236567742 0.4865 0.9528 3057351 ICCB6_000134 CC(C)C[C@H](CI)C(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 G03 compound treatment 0.115 0.136 0.32 0.069 0.0779 0.21 -0.132 -0.0968626943005181 -0.199550000231014 0.1933 0.4456 2065722 ICCB6_000135 Clc1ccc(cc1)C(NP(=O)(c2ccccc2)c3ccccc3)C(=O)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 G04 compound treatment -0.13 -0.109 -0.26 -0.195 -0.186 -0.51 -0.023 0.0121373056994819 0.0250044598968227 -0.4286 -0.7488 3057353 ICCB6_000136 CC(C)(C)OC[C@@H](O)[C@H]1O[C@H](NO)C2OC(C)(C)OC12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 G05 compound treatment 0.125 0.146 0.34 -0.214 -0.205 -0.56 0.5 0.535137305699482 1.1024538419781 0.5097 0.3966 2065723 ICCB6_000137 CCCCCCCNCC(=O)NC[C@H]1O[C@H](O[C@H]2O[C@H](CNC(=O)CCNCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 G06 compound treatment 0.154 0.175 0.41 0.077 0.0859 0.24 0.19 0.225137305699482 0.46381271684388 0.642 0.9671 2065724 ICCB6_000138 CC(C)[Si](C)(C)Oc1cccc2C(C=C)N(C=Cc12)C(=O)c3ccccc3Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 G07 compound treatment -0.059 -0.0379 -0.09 -0.194 -0.185 -0.51 0.118 0.153137305699482 0.315483165199804 -0.1629 -0.2692 2065725 ICCB6_000139 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)c3ccccc3)c4cc(OCCCO)ccc4N2C(=O)[C@H](C)N1C(=O)Cc5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 G08 compound treatment 0.368 0.389 0.92 0.242 0.251 0.69 -0.2 -0.164862694300518 -0.339639021228197 0.7305 0.6112 2065726 ICCB6_000140 CC(C)(C)[Si](C)(C)OCC1=CC(C#C)N(C=C1)C(=O)c2ccccc2Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 G09 compound treatment 0.067 0.0881 0.21 0.262 0.271 0.74 0.19 0.225137305699482 0.46381271684388 0.8173 0.9068 2065727 ICCB6_000141 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)c3ccc(OC)c(OC)c3)c4cc(OCCCO)ccc4N2C(=O)[C@H](CC(C)C)N1C(=O)Cc5ccc(OC)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 G10 compound treatment 0.313 0.334 0.79 0.207 0.216 0.59 0.333 0.368137305699482 0.758411687470308 1.2342 0.993 3057357 ICCB6_000142 OC(=O)c1[se]c2ccccc2c1Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 G11 compound treatment -0.187 -0.166 -0.39 -0.195 -0.186 -0.51 -0.25 -0.214862694300518 -0.442645654314361 -0.776 -0.9939 1952478 ICCB6_000143 OCCCCCN(Cc1ccccc1Br)[C@@H](COCc2ccc3ccccc3c2Br)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 G12 compound treatment 0.294 0.315 0.74 0.333 0.342 0.94 0.625 0.660137305699482 1.3599704246935 1.7556 0.9691 3057359 ICCB6_000144 CC(C)(C)[Si](C)(C)OCC1=CC(C=C)N(C=C1)C(=O)c2[se]c3ccccc3c2Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 G13 compound treatment -0.231 -0.21 -0.49 0.25 0.259 0.71 0.167 0.202137305699482 0.416429665624245 0.3662 0.381 1952284 ICCB6_000145 COC(=O)c1nc2oc1CC/C=C/CNC(=O)O[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H]2C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 G14 compound treatment 0.211 0.232 0.55 0.0 0.00894 0.02 0.069 0.104137305699482 0.214536664775364 0.4533 0.772 2065728 ICCB6_000146 CCCCCC1C=C(CO[Si](C)(C)C(C)(C)C)C=CN1C(=O)c2ccccc2Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 G15 compound treatment -0.3 -0.279 -0.66 0.2 0.209 0.57 0.0 0.0351373056994819 0.072387511116458 -0.0055 -0.0063 2065729 ICCB6_000147 CCOCOc1cc(OCOCC)c2C(=O)CC(Oc2c1)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 G16 compound treatment -0.308 -0.287 -0.67 -0.239 -0.23 -0.63 0.111 0.146137305699482 0.301062236567742 -0.5808 -0.5972 2065730 ICCB6_000148 CC(C)(C)[Si](C)(C)Oc1cccc2C(C=C)N(C=Cc12)C(=O)c3ccccc3Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 G17 compound treatment 0.478 0.499 1.17 0.25 0.259 0.71 -0.2 -0.164862694300518 -0.339639021228197 0.8926 0.6311 1952760 ICCB6_000149 CC(C)(C)[Si](C)(C)OCCNC(=O)c1cc(c2cc(F)cc(F)c2)c3oc4c(C(=O)OC4(c5ccccc5)c6ccccc6)c3c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 G18 compound treatment -0.2 -0.179 -0.42 -0.115 -0.106 -0.29 1.476 1.51113730569948 2.53803511825955 1.0541 0.4071 2065731 ICCB6_000150 CC(=O)N[C@@H](CI)c1ccccc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 G19 compound treatment 0.059 0.0801 0.19 -0.062 -0.0531 -0.15 -0.197 -0.161862694300518 -0.333458623243027 -0.1679 -0.4096 1952788 ICCB6_000151 CCc1cc(OC)c2oc(c(C(=O)c3ccc(OC)cc3)c2c1)c4ccc(Oc5ccccc5)c(OC)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 G20 compound treatment -0.1 -0.0789 -0.19 0.194 0.203 0.56 -0.13 -0.0948626943005181 -0.195429734907568 0.102 0.1647 2065732 ICCB6_000152 COc1cc2CCN(Cc3ccccc3Br)C(C=C)c2cc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 G21 compound treatment 0.4 0.421 0.99 0.065 0.0739 0.2 0.095 0.130137305699482 0.268100113980169 0.8441 0.8068 1952728 ICCB6_000153 Cc1ccc2oc(=O)cc(c3cccs3)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 G22 compound treatment 0.0 0.0211 0.05 -0.061 -0.0521 -0.14 0.036 0.0711373056994819 0.146552286938496 0.0307 0.1457 2065733 ICCB6_000154 CN1C(=O)C2C(C1=O)C3(C4C(C5C=C(CCCO[Si](C)(C)C(C)(C)C)CC2N53)C(=O)N(C)C4=O)C(=O)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 G23 mock treatment 0.056 0.0771 0.18 0.269 0.278 0.76 0.0 0.0351373056994819 0.072387511116458 0.5875 0.7452 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 G24 mock treatment -0.211 -0.19 -0.45 0.667 0.676 1.86 -0.227 -0.191862694300518 -0.395262603094725 0.5862 0.3005 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 H01 compound treatment 0.036 0.0571 0.13 0.192 0.201 0.55 0.423 0.458137305699482 0.943823627025403 0.9413 0.8544 2065734 ICCB6_000155 CCOC(=O)[C@@H]1[C@@H](C(=O)OC)[C@@]2([C@H](N1c3ccccc3)c4ccccc4Cl)C(=O)N(Cc5ccccc5)c6ccccc62 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 H02 compound treatment 0.222 0.243 0.57 0.667 0.676 1.86 0.607 0.642137305699482 1.32288803678249 2.1663 0.9215 2065735 ICCB6_000156 CC(=C)C1=CCB(O)OC1c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 H03 compound treatment 0.115 0.136 0.32 -0.071 -0.0621 -0.17 -0.286 -0.250862694300518 -0.516810430136398 -0.212 -0.3357 2065736 ICCB6_000157 CC(C(NP(=O)(c1ccccc1)c2ccccc2)c3ccccc3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 H04 compound treatment -0.143 -0.122 -0.29 0.216 0.225 0.62 -0.073 -0.0378626943005181 -0.078002173189341 0.1463 0.2133 2065737 ICCB6_000158 CN1C(=O)[C@@H]2CC(=C([C@H](O)c3ccccc3)[C@H](CO)[C@@H]2C1=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 H05 compound treatment 0.222 0.243 0.57 0.27 0.279 0.77 0.472 0.507137305699482 1.04477012744984 1.3759 0.9714 2065738 ICCB6_000159 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)c3ccccc3)c4cc(OCCCO)ccc4N2C(=O)CN1C(=O)Cc5ccc(OC)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 H06 compound treatment 0.196 0.217 0.51 0.333 0.342 0.94 -0.071 -0.0358626943005181 -0.0738819078658945 0.7947 0.7413 2065739 ICCB6_000160 CC(=C)/C(=C/CO)/C(O)c1ccccc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 H07 compound treatment 0.087 0.108 0.25 -0.069 -0.0601 -0.17 -0.187 -0.151862694300518 -0.312857296625794 -0.1291 -0.2962 2065740 ICCB6_000161 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)C(C)C)c3cc(OCCCO)ccc3N2C(=O)[C@H](C)N1C(=O)Cc4ccc(OC)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 H08 compound treatment 0.0 0.0211 0.05 -0.226 -0.217 -0.6 -0.25 -0.214862694300518 -0.442645654314361 -0.5712 -0.7674 2065741 ICCB6_000162 CC1=NC(C)(C)[C@@H]2CCC(=C)C1C2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 H09 compound treatment -0.1 -0.0789 -0.19 -0.161 -0.152 -0.42 0.143 0.178137305699482 0.366986481742886 -0.1365 -0.2328 2065742 ICCB6_000163 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)c3ccc(OC)c(OC)c3)c4cc(OCCCO)ccc4N2C(=O)[C@H](CC(C)C)N1C(=O)CCc5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 H10 compound treatment 0.25 0.271 0.64 0.467 0.476 1.31 -0.268 -0.232862694300518 -0.47972804222538 0.8463 0.5524 2065743 ICCB6_000164 C[C@H]1NC(C)(C)C2CCC(=C)[C@H]1C2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 H11 compound treatment 0.0 0.0211 0.05 0.233 0.242 0.66 0.038 0.0731373056994819 0.150672552261942 0.4995 0.7308 1952534 ICCB6_000165 C[C@H](N)C(Oc1ccccc1Br)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 H12 compound treatment 0.296 0.317 0.75 0.25 0.259 0.71 0.361 0.396137305699482 0.81609540199856 1.3127 0.9984 2065744 ICCB6_000166 C[C@@H]1[C@@H]2CC(CCC2=C)C(C)(C)N1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 H13 compound treatment 0.333 0.354 0.83 0.56 0.569 1.56 0.0 0.0351373056994819 0.072387511116458 1.4253 0.804 1952286 ICCB6_000167 COC(=O)c1nc(oc1CCC=C)C(NC(=O)[C@H](Cc2cn(CC=C)cn2)NC(=O)OCc3ccccc3)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 H14 compound treatment 0.24 0.261 0.61 1.097 1.11 2.9 0.184 0.219137305699482 0.451451920873541 2.2919 0.7634 2065745 ICCB6_000168 CC(C)C[C@H]1NC(C)(C)C2CCC(=C)[C@H]1C2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 H15 compound treatment -0.192 -0.171 -0.4 -0.083 -0.0741 -0.2 -0.229 -0.193862694300518 -0.399382868418172 -0.5802 -0.9636 1952677 ICCB6_000169 CCCCCCC#Cc1c(C(CC(=O)C)c2ccccc2)c(=O)oc3ccccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 H16 compound treatment 0.185 0.206 0.48 0.0 0.00894 0.02 -0.077 -0.0418626943005181 -0.0862427038362341 0.2443 0.4955 2065746 ICCB6_000170 CC(C)C[C@@H]1[C@@H]2CC(CCC2=C)C(C)(C)N1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 H17 compound treatment -0.16 -0.139 -0.33 0.469 0.478 1.31 0.167 0.202137305699482 0.416429665624245 0.81 0.5721 1952821 ICCB6_000171 CC(C)(C)[Si](C)(C)COCNC(=O)C1CC2C3C(OC2C(Cl)C1)C4(CCCC4)OC3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 H18 compound treatment 0.435 0.456 1.07 0.395 0.404 1.11 0.275 0.310137305699482 0.638923993090359 1.6292 0.9751 2065747 ICCB6_000172 COc1cc(C[C@H]2NC(C)(C)C3CCC(=C)[C@H]2C3)cc(OC)c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 H19 compound treatment 0.13 0.151 0.36 0.111 0.12 0.33 0.242 0.277137305699482 0.57093961525349 0.7252 0.9682 1952600 ICCB6_000173 COC(=O)[C@H](C)NC(=O)CC[C@@H]1C[C@H](C[C@@]2(CCC[C@H](COC(=O)NCc3ccccc3)O2)O1)OC(=O)NCc4cccc5ccccc45 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 H20 compound treatment -0.048 -0.0269 -0.06 0.25 0.259 0.71 -0.162 -0.126862694300518 -0.261353980082712 0.2234 0.2937 2065748 ICCB6_000174 COc1cc(C[C@@H]2[C@@H]3CC(CCC3=C)C(C)(C)N2C)cc(OC)c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 H21 compound treatment -0.105 -0.0839 -0.2 -0.171 -0.162 -0.45 -0.237 -0.201862694300518 -0.415863929711958 -0.6111 -0.9542 1952730 ICCB6_000175 O=c1cc(Cc2ccccc2)c3ccccc3o1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 H22 compound treatment 0.2 0.221 0.52 0.118 0.127 0.35 -0.286 -0.250862694300518 -0.516810430136398 0.2033 0.2504 2065749 ICCB6_000176 CC1(C)N=C(/C=C/2\C(=O)Nc3ccccc23)[C@@H]4CC1CCC4=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 H23 mock treatment 0.588 0.609 1.43 0.031 0.0399 0.11 0.0 0.0351373056994819 0.072387511116458 0.9325 0.648 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 H24 mock treatment 0.15 0.171 0.4 -0.1 -0.0911 -0.25 -0.061 -0.0258626943005181 -0.0532805812486617 0.0572 0.1199 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 I01 compound treatment 0.037 0.0581 0.14 0.176 0.185 0.51 0.0 0.0351373056994819 0.072387511116458 0.4141 0.7796 2065750 ICCB6_000177 COC(=O)[C@@H]1[C@H](N([C@H](c2ccccc2)[C@@]13C(=O)N(Cc4ccccc4)c5ccccc53)c6ccccc6)C(=O)OC(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 I02 compound treatment 0.519 0.54 1.27 0.25 0.259 0.71 0.094 0.129137305699482 0.266039981318446 1.298 0.8768 2065751 ICCB6_000178 CC(C)(C)[Si](C)(C)OCCCC1=CC2C3C(C(=O)N(Cc4ccccc4)C3=O)C5(C6C(C(C1)N25)C(=O)N(Cc7ccccc7)C6=O)C(=O)c8ccccc8 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 I03 compound treatment -0.283 -0.262 -0.62 0.0 0.00894 0.02 -0.103 -0.0678626943005181 -0.139806153041039 -0.4222 -0.6678 2065752 ICCB6_000179 CCOC(=O)[C@H]1N(C(C(=C1C(=O)OC)C(=O)OC)c2ccc(Cl)cc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 I04 compound treatment 0.484 0.505 1.19 -0.091 -0.0821 -0.23 0.385 0.420137305699482 0.865538585879919 1.0556 0.7098 2065753 ICCB6_000180 COc1cc(CN[C@@H](C)[C@H](Oc2ccccc2Br)c3ccccc3)cc(OC)c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 I05 compound treatment 0.176 0.197 0.46 -0.102 -0.0931 -0.26 -0.059 -0.0238626943005181 -0.0491603159252152 0.0917 0.1725 2065754 ICCB6_000181 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)c3ccc(OC)c(OC)c3)c4cc(OCCCO)ccc4N2C(=O)CN1C(=O)Cc5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 I06 compound treatment -0.419 -0.398 -0.94 0.048 0.0569 0.16 -0.115 -0.0798626943005181 -0.164527744981719 -0.5451 -0.5659 2065755 ICCB6_000182 COc1cc(CN[C@H]([C@H](O)c2ccccc2)c3ccccc3)cc(OC)c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 I07 compound treatment 0.862 0.883 2.08 0.0 0.00894 0.02 -0.233 -0.197862694300518 -0.407623399065065 0.9783 0.4621 2065756 ICCB6_000183 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)c3ccc(OC)c(OC)c3)c4cc(OCCCO)ccc4N2C(=O)[C@H](C)N1C(=O)Cc5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 I08 compound treatment 0.136 0.157 0.37 0.125 0.134 0.37 0.158 0.193137305699482 0.397888471668735 0.6556 0.9993 2065757 ICCB6_000184 COc1cc(CN(Cc2ccccc2Br)[C@H]([C@H](O)c3ccccc3)c4ccccc4)cc(OC)c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 I09 compound treatment -0.214 -0.193 -0.45 0.0 0.00894 0.02 -0.038 -0.0028626943005181 -0.00589753002902641 -0.2512 -0.5527 2065758 ICCB6_000185 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)c3ccc(OC)c(OC)c3)c4cc(OCCCO)ccc4N2C(=O)[C@H](CC(C)C)N1C(=O)Cc5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 I10 compound treatment -0.067 -0.0459 -0.11 -0.172 -0.163 -0.45 0.0 0.0351373056994819 0.072387511116458 -0.2792 -0.5985 2065759 ICCB6_000186 COc1cc(CN(Cc2ccccc2Br)[C@H](C)C(Oc3ccccc3Br)c4ccccc4)cc(OC)c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 I11 compound treatment -0.105 -0.0839 -0.2 0.0 0.00894 0.02 -0.172 -0.136862694300518 -0.281955306699945 -0.2625 -0.7609 1952544 ICCB6_000187 O=C1Nc2ccccc2[C@@]31[C@@H](C#N)C4N([C@H]3c5ccccc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 I12 compound treatment -0.039 -0.0179 -0.04 0.269 0.278 0.76 -0.244 -0.208862694300518 -0.430284858344021 0.1682 0.1917 2065760 ICCB6_000188 COc1cc(CN(Cc2ccccc2Br)[C@H](C(Oc3ccccc3Br)c4ccccc4)c5ccccc5)cc(OC)c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 I13 compound treatment -0.115 -0.0939 -0.22 0.188 0.197 0.54 -0.171 -0.135862694300518 -0.279895174038222 0.0233 0.036 1952288 ICCB6_000189 COC(=O)c1nc2oc1CC/C=C/Cn3cnc(C[C@H](NC(=O)OCc4ccccc4)C(=O)NC2C(C)C)c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 I14 compound treatment -0.267 -0.246 -0.58 0.125 0.134 0.37 -0.156 -0.120862694300518 -0.248993184112373 -0.2652 -0.3636 2065761 ICCB6_000190 C[C@@H](C(Oc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])c2ccccc2)N(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 I15 compound treatment -0.259 -0.238 -0.56 0.0 0.00894 0.02 0.008 0.0431373056994819 0.0888685724102442 -0.2576 -0.4542 1952679 ICCB6_000191 Clc1ccc2oc(=O)cc(Sc3ccccc3)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 I16 compound treatment -0.241 -0.22 -0.52 -0.045 -0.0361 -0.1 0.5 0.535137305699482 1.1024538419781 0.2807 0.2297 2065762 ICCB6_000192 C[C@H](C(Oc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])c2ccccc2)N(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 I17 compound treatment 0.0 0.0211 0.05 0.182 0.191 0.52 -0.061 -0.0258626943005181 -0.0532805812486617 0.3008 0.5679 1952823 ICCB6_000193 C#Cc1ccccc1Oc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 I18 compound treatment 0.025 0.0461 0.11 -0.105 -0.0961 -0.26 0.393 0.428137305699482 0.882019647173705 0.4195 0.4525 2065763 ICCB6_000194 C[C@H](C(Oc1ccc(cc1)[N+](=O)[O-])c2ccccc2)N(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 I19 compound treatment 0.222 0.243 0.57 0.286 0.295 0.81 0.235 0.270137305699482 0.556518686621428 1.1194 0.9842 1952601 ICCB6_000195 COC(=O)[C@H](C)NC(=O)CC[C@@H]1C[C@H](C[C@@]2(CCC[C@H](COC(=O)NCCOc3ccccc3)O2)O1)OC(=O)NCc4cccc5ccccc45 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 I20 compound treatment -0.273 -0.252 -0.59 0.043 0.0519 0.14 0.043 0.0781373056994819 0.160973215570559 -0.1668 -0.2645 2065764 ICCB6_000196 C[C@H]([C@@H](Oc1ccccc1Br)c2ccccc2)N(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 I21 compound treatment 0.143 0.164 0.39 -0.038 -0.0291 -0.08 0.12 0.155137305699482 0.319603430523251 0.3613 0.712 1952746 ICCB6_000197 Cc1ccc(cc1)c2cc(=O)oc3ccccc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 I22 compound treatment -0.067 -0.0459 -0.11 0.087 0.0959 0.26 0.1 0.135137305699482 0.278400777288785 0.2506 0.6292 2065765 ICCB6_000198 C[C@@H]([C@@H](Oc1ccccc1Br)c2ccccc2)N(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 I23 mock treatment 0.0 0.0211 0.05 -0.065 -0.0561 -0.15 0.043 0.0781373056994819 0.160973215570559 0.0327 0.1432 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 I24 mock treatment 0.0 0.0211 0.05 -0.231 -0.222 -0.61 0.32 0.355137305699482 0.731629962867906 0.0988 0.1036 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 J01 compound treatment -0.207 -0.186 -0.44 0.059 0.0679 0.19 0.071 0.106137305699482 0.21865693009881 -0.0184 -0.0352 2065766 ICCB6_000199 COC(=O)C1=CN([C@H](c2ccccc2)[C@]31C(=O)N(Cc4ccccc4)c5ccccc53)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 J02 compound treatment 0.027 0.0481 0.11 0.118 0.127 0.35 -0.136 -0.100862694300518 -0.207790530877907 0.1468 0.3482 2065767 ICCB6_000200 CC1(C)N[C@H](CC2C(=O)Nc3ccccc23)[C@@H]4CC1CCC4=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 J03 compound treatment 0.208 0.229 0.54 0.417 0.426 1.17 0.25 0.285137305699482 0.587420676547277 1.3261 0.9364 2065768 ICCB6_000201 CCOC(=O)[C@H]1N(C(C(=C1C(=O)OC)C(=O)OC)c2ccc(Br)cc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 J04 compound treatment 0.258 0.279 0.66 0.31 0.319 0.88 0.038 0.0731373056994819 0.150672552261942 0.9721 0.8794 2065769 ICCB6_000202 CN1[C@H](CC2C(=O)Nc3ccccc23)[C@@H]4CC(CCC4=C)C1(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 J05 compound treatment 0.069 0.0901 0.21 0.111 0.12 0.33 -0.018 0.0171373056994819 0.0353051232054391 0.3331 0.8465 2065770 ICCB6_000203 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)c3ccccc3)c4cc(OCCCO)ccc4N2C(=O)CN1C(=O)Cc5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 J06 compound treatment 0.308 0.329 0.77 0.417 0.426 1.17 0.286 0.321137305699482 0.661585452369314 1.5047 0.9699 2065771 ICCB6_000204 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)OCC=C)[C@@]24C(=O)Nc5ccc(I)cc54)C(=O)O[C@H]([C@H]3c6ccccc6)c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 J07 compound treatment 0.071 0.0921 0.22 -0.042 -0.0331 -0.09 0.143 0.178137305699482 0.366986481742886 0.2846 0.653 2065772 ICCB6_000205 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)c3ccc(OC)c(OC)c3)c4cc(OCCCO)ccc4N2C(=O)[C@H](C(C)C)N1C(=O)CCc5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 J08 compound treatment 0.125 0.146 0.34 0.355 0.364 1.0 -0.073 -0.0378626943005181 -0.078002173189341 0.7308 0.6892 2065773 ICCB6_000206 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)OCC=C)[C@@]24C(=O)Nc5ccc(I)cc54)C(=O)O[C@H]([C@H]3c6ccccc6)c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 J09 compound treatment 0.05 0.0711 0.17 0.074 0.0829 0.23 -0.143 -0.107862694300518 -0.22221145950997 0.0999 0.2778 2065774 ICCB6_000207 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)c3ccccc3)c4cc(OCCCO)ccc4N2C(=O)[C@H](CC(C)C)N1C(=O)Cc5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 J10 compound treatment -0.133 -0.112 -0.26 -0.111 -0.102 -0.28 -0.105 -0.0698626943005181 -0.143926418364486 -0.397 -0.9667 2065775 ICCB6_000208 Oc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)OCC=C)[C@@]24C(=O)Nc5ccc(I)cc54)C(=O)O[C@H]([C@H]3c6ccccc6)c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 J11 compound treatment 0.125 0.146 0.34 0.311 0.32 0.88 0.158 0.193137305699482 0.397888471668735 0.9357 0.9135 2065776 ICCB6_000209 Cc1ccc(SC2(CC(=O)N(Cc3ccccc3)C2c4ccccc4I)C(=O)NCc5ccccc5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 J12 compound treatment 0.15 0.171 0.4 0.421 0.43 1.18 0.136 0.171137305699482 0.352565553110823 1.118 0.8621 2065777 ICCB6_000210 OCCOc1cccc(c1)[C@@H]2N3[C@H]([C@H](C(=O)OCC=C)[C@@]24C(=O)Nc5ccc(I)cc54)C(=O)O[C@H]([C@H]3c6ccccc6)c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 J13 compound treatment 0.3 0.321 0.76 0.188 0.197 0.54 0.148 0.183137305699482 0.377287145051503 0.9664 0.9636 1952295 ICCB6_000211 COC(=O)c1nc(oc1CC(=O)CCl)C(NC(=O)NC(=O)OC(C)(C)C)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 J14 compound treatment -0.15 -0.129 -0.3 0.222 0.231 0.63 0.105 0.140137305699482 0.288701440597402 0.358 0.4709 2065778 ICCB6_000212 OCc1ccc(o1)[C@@H]2N3[C@H]([C@H](C(=O)OCC=C)[C@@]24C(=O)Nc5ccc(I)cc54)C(=O)O[C@H]([C@H]3c6ccccc6)c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 J15 compound treatment 0.0 0.0211 0.05 0.3 0.309 0.85 0.316 0.351137305699482 0.723389432221013 0.9364 0.8388 1952690 ICCB6_000213 COC(=O)CC(C(=O)OC)c1ccccc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 J16 compound treatment 0.174 0.195 0.46 0.067 0.0759 0.21 0.222 0.257137305699482 0.529736962019025 0.6913 0.9453 2065779 ICCB6_000214 CON(C)C(=O)[C@H]1C2N([C@@H](c3ccc(OCCO)cc3)[C@]14C(=O)Nc5ccc(C#CCC(C(=O)OC)C(=O)OC)cc54)[C@@H]([C@@H](OC2=O)c6ccccc6)c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 J17 compound treatment 0.348 0.369 0.87 -0.214 -0.205 -0.56 -0.103 -0.0678626943005181 -0.139806153041039 0.0953 0.0913 1952825 ICCB6_000215 CCCC(C)(O)C#Cc1cc(cc(C(=O)NCCO[Si](C)(C)C(C)(C)C)c1OC(=O)C)c2cc(F)cc(F)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 J18 compound treatment 0.0 0.0211 0.05 0.5 0.509 1.4 -0.043 -0.0078626943005181 -0.0161981933376428 0.8267 0.5908 2065780 ICCB6_000216 CON(C)C(=O)[C@H]1C2N([C@@H](c3ccc(OCCO)cc3)[C@]14C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)[C@@H]([C@@H](OC2=O)c7ccccc7)c8ccccc8 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 J19 compound treatment 0.214 0.235 0.55 0.042 0.0509 0.14 -0.179 -0.143862694300518 -0.296376235332008 0.229 0.3562 1952605 ICCB6_000217 COC(=O)[C@H](C)NC(=O)CC[C@@H]1C[C@H](C[C@@]2(CCC[C@H](COC(=O)NCCC(C)C)O2)O1)OC(=O)NCc3cccc4ccccc34 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 J20 compound treatment 0.0 0.0211 0.05 0.042 0.0509 0.14 -0.066 -0.0308626943005181 -0.0635812445572781 0.0728 0.4505 2065781 ICCB6_000218 CON(C)C(=O)[C@H]1C2N([C@@H](c3ccc(OCCO)cc3)[C@]14C(=O)Nc5ccc(C#CCCO)cc54)[C@@H]([C@@H](OC2=O)c6ccccc6)c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 J21 compound treatment -0.227 -0.206 -0.48 0.167 0.176 0.48 0.0 0.0351373056994819 0.072387511116458 0.0413 0.06 3005760 ICCB6_000219 CCOP(=O)(O)OCC.Cc1cc(=O)oc2ccc(Cl)cc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 J22 compound treatment 0.0 0.0211 0.05 -0.033 -0.0241 -0.07 0.056 0.0911373056994819 0.187754940172961 0.0989 0.4822 2065782 ICCB6_000220 CON(C)C(=O)[C@H]1C2N([C@@H](c3ccc(OCCO)cc3)[C@]14C(=O)Nc5ccc(C#CCNC(=O)N)cc54)[C@@H]([C@@H](OC2=O)c6ccccc6)c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 J23 mock treatment -0.059 -0.0379 -0.09 -0.125 -0.116 -0.32 0.286 0.321137305699482 0.661585452369314 0.1464 0.1979 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 J24 mock treatment 0.375 0.396 0.93 -0.071 -0.0621 -0.17 0.286 0.321137305699482 0.661585452369314 0.8215 0.711 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 K01 compound treatment -0.093 -0.0719 -0.17 -0.083 -0.0741 -0.2 0.154 0.189137305699482 0.389647941021842 0.0098 0.0209 2065783 ICCB6_000221 CCOC(=O)[C@@H]1[C@@H](C(=O)OC)[C@@]2([C@H](N1c3ccccc3)c4ccccc4)C(=O)N(C)c5ccccc52 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 K02 compound treatment -0.304 -0.283 -0.67 -0.444 -0.435 -1.2 -0.071 -0.0358626943005181 -0.0738819078658945 -1.117 -0.8153 2065784 ICCB6_000222 CC(Oc1ccccc1Br)[C@H](N(C)C)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 K03 compound treatment -0.267 -0.246 -0.58 0.258 0.267 0.73 0.278 0.313137305699482 0.645104391075528 0.462 0.4069 2065785 ICCB6_000223 COC(=O)C(C(c1ccc(OC)cc1)[Si](C)(C)c2ccccc2)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 K04 compound treatment -0.105 -0.0839 -0.2 0.022 0.0309 0.09 -0.041 -0.00586269430051811 -0.0120779280141962 -0.0718 -0.3337 2065786 ICCB6_000224 C[C@H](C(Oc1ccccc1[N+](=O)[O-])c2ccccc2)N(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 K05 compound treatment -0.074 -0.0529 -0.12 0.281 0.29 0.8 0.091 0.126137305699482 0.259859583333276 0.5382 0.6353 2065787 ICCB6_000225 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)C(C)C)c3cc(OCCCO)ccc3N2C(=O)CN1C(=O)Cc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 K06 compound treatment 0.083 0.104 0.24 -0.034 -0.0251 -0.07 0.783 0.818137305699482 1.68547138524578 1.0748 0.6305 2065788 ICCB6_000226 COc1cc(/C=C/C=O)ccc1O[Si](C(C)C)(C(C)C)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 K07 compound treatment 0.176 0.197 0.46 -0.03 -0.0211 -0.06 -0.233 -0.197862694300518 -0.407623399065065 -0.001 -0.0016 2065789 ICCB6_000227 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)C(C)C)c3cc(OCCCO)ccc3N2C(=O)[C@H](C(C)C)N1C(=O)CCc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 K08 compound treatment 0.053 0.0741 0.17 -0.036 -0.0271 -0.07 0.318 0.353137305699482 0.727509697544459 0.4778 0.6355 2065790 ICCB6_000228 COc1cc(/C=C/CN[C@H](C)[C@@H](O)c2ccccc2)ccc1O[Si](C(C)C)(C(C)C)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 K09 compound treatment 0.125 0.146 0.34 0.033 0.0419 0.12 4.143 4.17813730569948 3.50325324301612 2.2876 0.6495 2065791 ICCB6_000229 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)C(C)C)c3cc(OCCCO)ccc3N2C(=O)[C@H](CC(C)C)N1C(=O)Cc4ccc(OC)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 K10 compound treatment 0.0 0.0211 0.05 0.0 0.00894 0.02 0.292 0.327137305699482 0.673946248339654 0.432 0.6388 2065792 ICCB6_000230 CC(C)[Si](OCC1CCC=CC1)(C(C)C)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 K11 compound treatment 0.267 0.288 0.68 0.321 0.33 0.91 0.04 0.0751373056994819 0.154792817585389 1.0041 0.8789 1034979 ICCB6_000231 c1c(cn2ccccc12)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 K12 compound treatment 0.105 0.126 0.3 0.065 0.0739 0.2 0.107 0.142137305699482 0.292821705920848 0.4577 0.9869 2065793 ICCB6_000232 CC1(C)COC(=O)C1OC(=O)C2CC3CCC2C=C3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 K13 compound treatment -0.591 -0.57 -1.34 -0.316 -0.307 -0.84 -0.385 -0.349862694300518 -0.720763563647003 -1.6773 -0.9638 1952379 ICCB6_000233 CC(C)[Si](OCc1ccc(C=O)o1)(C(C)C)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 K14 compound treatment -0.217 -0.196 -0.46 0.1 0.109 0.3 0.059 0.0941373056994819 0.193935338158131 0.0188 0.0322 2065794 ICCB6_000234 OCC1CC2CCC1C=C2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 K15 compound treatment -0.28 -0.259 -0.61 0.133 0.142 0.39 -0.214 -0.178862694300518 -0.368480878492323 -0.3392 -0.4179 1952707 ICCB6_000235 CCCCSc1cc(=O)oc2cc(OC)ccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 K16 compound treatment -0.105 -0.0839 -0.2 -0.234 -0.225 -0.62 0.182 0.217137305699482 0.447331655550094 -0.2127 -0.2698 2065795 ICCB6_000236 Ic1ccc2NC(=O)/C(=C/C(=O)OCC=C)/c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 K17 compound treatment -0.067 -0.0459 -0.11 -0.143 -0.134 -0.37 -0.283 -0.247862694300518 -0.510630032151229 -0.5698 -0.892 1952828 ICCB6_000237 CCc1cc(OC)c(O)c(C#CC(O)c2ccccc2)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 K18 compound treatment -0.136 -0.115 -0.27 0.065 0.0739 0.2 0.048 0.0831373056994819 0.171273878879175 0.0602 0.1587 2065796 ICCB6_000238 C=CCOC(=O)[C@H]1[C@H]2N([C@@H](c3cccnc3)[C@]14C(=O)Nc5ccccc54)[C@@H]([C@@H](OC2=O)c6ccccc6)c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 K19 compound treatment -0.263 -0.242 -0.57 0.0 0.00894 0.02 0.056 0.0911373056994819 0.187754940172961 -0.2059 -0.3434 1952608 ICCB6_000239 COC(=O)[C@H](C)NC(=O)CC[C@@H]1C[C@H](C[C@@]2(CCC[C@H](COC(=O)NCCc3ccccc3OC)O2)O1)OC(=O)NCc4cccc5ccccc45 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 K20 compound treatment 0.0 0.0211 0.05 -0.154 -0.145 -0.4 -0.273 -0.237862694300518 -0.490028705533996 -0.4844 -0.7644 2065797 ICCB6_000240 C=CCOC(=O)[C@H]1[C@H]2N([C@@H](c3ccco3)[C@]14C(=O)Nc5ccccc54)[C@@H]([C@@H](OC2=O)c6ccccc6)c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 K21 compound treatment 0.067 0.0881 0.21 0.233 0.242 0.66 -0.091 -0.0558626943005181 -0.11508456110036 0.4371 0.6192 3005761 ICCB6_000241 Cc1ccc(cc1)S(=O)(=O)O.Cc1cc(=O)oc2ccc(Cl)cc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 K22 compound treatment -0.067 -0.0459 -0.11 0.613 0.622 1.71 -0.04 -0.0048626943005181 -0.010017795352473 0.9186 0.5364 2065798 ICCB6_000242 Ic1ccc2NC(=O)/C(=C/C#N)/c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 K23 mock treatment 0.133 0.154 0.36 0.346 0.355 0.98 0.808 0.843137305699482 1.73697470178886 1.7752 0.8768 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 K24 mock treatment 0.15 0.171 0.4 0.0 0.00894 0.02 0.034 0.0691373056994819 0.142432021615049 0.3288 0.7688 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 L01 compound treatment 0.083 0.104 0.24 0.962 0.971 2.67 0.0 0.0351373056994819 0.072387511116458 1.7235 0.6431 2065799 ICCB6_000243 CCOC(=O)[C@@H]1[C@@H](C(=O)OC)[C@@]2([C@H](N1c3ccccc3)c4ccccc4)C(=O)N(C(=O)C)c5ccccc52 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 L02 compound treatment 0.292 0.313 0.74 0.167 0.176 0.48 0.294 0.329137305699482 0.678066513663101 1.0959 0.9857 2065800 ICCB6_000244 CON(C)C(=O)[C@H]1C2N([C@@H](c3ccc(OCCO)cc3)[C@]14C(=O)Nc5ccc(C#Cc6ccccc6F)cc54)[C@@H]([C@@H](OC2=O)c7ccccc7)c8ccccc8 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 L03 compound treatment -0.04 -0.0189 -0.04 0.273 0.282 0.77 0.132 0.167137305699482 0.34432502246393 0.6204 0.7308 2065801 ICCB6_000245 COC(=O)C(C(c1ccco1)[Si](C)(C)c2ccccc2)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 L04 compound treatment 0.2 0.221 0.52 0.355 0.364 1.0 -0.086 -0.0508626943005181 -0.104783897791744 0.8172 0.7218 2065802 ICCB6_000246 CCCCC[C@H](O)C#Cc1ccc2NC(=O)[C@@]3([C@H](C4N([C@H]3c5ccc(OCCO)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N(C)OC)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 L05 compound treatment 0.048 0.0691 0.16 0.424 0.433 1.19 0.027 0.0621373056994819 0.128011092982986 0.8546 0.7078 2065803 ICCB6_000247 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)c3ccccc3)c4cc(OCCCO)ccc4N2C(=O)CN1C(=O)CCc5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 L06 compound treatment 0.2 0.221 0.52 0.294 0.303 0.83 0.171 0.206137305699482 0.424670196271138 1.0261 0.9594 2065804 ICCB6_000248 CON(C)C(=O)[C@H]1C2N([C@@H](c3ccc(OCCO)cc3)[C@]14C(=O)Nc5ccc(C#CCN(C)[C@H](C)Cc6ccccc6)cc54)[C@@H]([C@@H](OC2=O)c7ccccc7)c8ccccc8 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 L07 compound treatment 0.0 0.0211 0.05 0.185 0.194 0.53 -0.091 -0.0558626943005181 -0.11508456110036 0.2699 0.493 2065805 ICCB6_000249 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)c3ccc(OC)c(OC)c3)c4cc(OCCCO)ccc4N2C(=O)[C@H](C(C)C)N1C(=O)Cc5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 L08 compound treatment 0.0 0.0211 0.05 0.429 0.438 1.2 -0.077 -0.0418626943005181 -0.0862427038362341 0.6736 0.5579 2065806 ICCB6_000250 OCCOc1ccc(cc1)C2N3[C@@H]([C@@H](C(=O)OCC=C)[C@]24C(=O)Nc5ccc(Br)cc54)C(=O)O[C@@H]([C@@H]3c6ccccc6)c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 L09 compound treatment -0.32 -0.299 -0.7 0.235 0.244 0.67 0.167 0.202137305699482 0.416429665624245 0.2215 0.2096 2065807 ICCB6_000251 CCOC(=O)CC1[C@@H]2[C@@H](NCc3ccccc3)c4cc(OCCCO)ccc4N2C(=O)[C@H](Cc5ccccc5)N1C(=O)CCc6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 L10 compound treatment -0.091 -0.0699 -0.16 0.0 0.00894 0.02 -0.081 -0.0458626943005181 -0.0944832344831272 -0.1353 -0.7075 2065808 ICCB6_000252 CON(C)C(=O)[C@H]1[C@H]2N(C(c3ccc(OCCO)cc3)[C@]14C(=O)Nc5ccc(I)cc54)[C@@H]([C@@H](OC2=O)c6ccccc6)c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 L11 compound treatment 0.389 0.41 0.96 0.0 0.00894 0.02 -0.032 0.0031373056994819 0.00646326594131324 0.5749 0.5957 2065809 ICCB6_000253 COC(=O)Cc1cn[nH]c1C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 L12 compound treatment 0.2 0.221 0.52 0.393 0.402 1.1 0.294 0.329137305699482 0.678066513663101 1.3294 0.952 2065810 ICCB6_000254 CCOC(=O)[C@H]1[C@H]2N(C(c3ccc(OCCO)cc3)[C@]14C(=O)Nc5ccc(Br)cc54)[C@@H]([C@@H](OC2=O)c6ccccc6)c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 L13 compound treatment 0.12 0.141 0.33 -0.143 -0.134 -0.37 0.0 0.0351373056994819 0.072387511116458 0.0208 0.0415 1952411 ICCB6_000255 CC(C)[Si](OCc1ccc(o1)[C@@H](O)[C@H](C)C(=O)N2[C@@H](C)[C@H](OC2=O)c3ccccc3)(C(C)C)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 L14 compound treatment 0.222 0.243 0.57 1.226 1.23 3.06 0.806 0.841137305699482 1.73285443646542 3.0988 0.8692 2065811 ICCB6_000256 OCCOc1ccc(cc1)C2N3[C@H]([C@H](C(=O)OCC=C)[C@@]24C(=O)Nc5ccc(Br)cc54)C(=O)O[C@H]([C@H]3c6ccccc6)c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 L15 compound treatment -0.296 -0.275 -0.65 0.379 0.388 1.07 0.0 0.0351373056994819 0.072387511116458 0.2839 0.2273 1952793 ICCB6_000257 FC(F)(F)c1ccc(cc1)C(=O)Oc2ccccc2C#Cc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 L16 compound treatment 0.077 0.0981 0.23 -0.097 -0.0881 -0.24 -0.171 -0.135862694300518 -0.279895174038222 -0.168 -0.3853 2065812 ICCB6_000258 CON(C)C(=O)[C@H]1C2N([C@@H](c3ccc(OCCO)cc3)[C@]14C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)[C@@H]([C@@H](OC2=O)c7ccccc7)c8ccccc8 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 L17 compound treatment -0.04 -0.0189 -0.04 0.063 0.0719 0.2 0.719 0.754137305699482 1.55362289489549 0.9855 0.629 1952829 ICCB6_000259 O=C(/C(=C\c1ccccc1)/c2cccc(c2)S(=O)=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 L18 compound treatment -0.222 -0.201 -0.47 0.125 0.134 0.37 -0.182 -0.146862694300518 -0.302556633317178 -0.235 -0.3502 2065813 ICCB6_000260 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)OCC=C)[C@]24C(=O)Nc5ccc(I)cc54)C(=O)O[C@@H]([C@@H]3c6ccccc6)c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 L19 compound treatment 0.0 0.0211 0.05 -0.138 -0.129 -0.35 0.452 0.487137305699482 1.00356747421538 0.4034 0.3785 1952582 ICCB6_000261 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CC[C@@H]2C[C@H](C[C@@]3(CCC[C@H](COC(=O)NCCOC)O3)O2)OC(=O)NCc4cccc5ccccc45 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 L20 compound treatment 0.263 0.284 0.67 0.226 0.235 0.65 -0.031 0.0041373056994819 0.00852339860303651 0.7635 0.8216 2065814 ICCB6_000262 CON(C)C(=O)[C@@H]1[C@@H]2N([C@H](c3ccc(OCCO)cc3)[C@@]14C(=O)Nc5ccc(Br)cc54)[C@H]([C@H](OC2=O)c6ccccc6)c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 L21 compound treatment 0.0 0.0211 0.05 0.31 0.319 0.88 0.031 0.0661373056994819 0.13625162362988 0.6133 0.6904 1952748 ICCB6_000263 O=Cc1cccc(c1)c2cc(=O)oc3ccccc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 L22 compound treatment -0.095 -0.0739 -0.17 0.0 0.00894 0.02 -0.105 -0.0698626943005181 -0.143926418364486 -0.1693 -0.7456 2065815 ICCB6_000264 CON(C)C(=O)[C@H]1[C@H]2N([C@@H](c3ccc(OCCO)cc3)[C@]14C(=O)Nc5ccc(C#CCC6CCCCC6)cc54)[C@@H]([C@@H](OC2=O)c7ccccc7)c8ccccc8 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 L23 mock treatment 0.0 0.0211 0.05 0.086 0.0949 0.26 0.161 0.196137305699482 0.404068869653905 0.4126 0.8533 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 L24 mock treatment 0.174 0.195 0.46 -0.069 -0.0601 -0.17 -0.085 -0.0498626943005181 -0.10272376513002 0.1104 0.2215 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 M01 compound treatment 0.233 0.254 0.6 -0.062 -0.0531 -0.15 -0.087 -0.0518626943005181 -0.106844030453467 0.1993 0.3191 2065816 ICCB6_000265 CCOC(=O)[C@@H]1[C@@H](C(=O)OC)[C@@]2([C@H](N1c3ccccc3)c4ccccc4)C(=O)N(C(=O)C)c5ccc(Cl)cc52 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 M02 compound treatment 2.034 2.06 3.25 0.063 0.0719 0.2 0.135 0.170137305699482 0.3505054204491 2.1917 0.6697 2065817 ICCB6_000266 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C#N)[C@@]24C(=O)Nc5ccc(I)cc54)C(=O)O[C@H]([C@H]3c6ccccc6)c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 M03 compound treatment -0.138 -0.117 -0.27 0.235 0.244 0.67 0.964 0.999137305699482 2.05835539701769 1.4166 0.6492 2065818 ICCB6_000267 COc1ccc(cc1)C(CC(=O)c2ccccc2)[Si](C)(C)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 M04 compound treatment -0.111 -0.0899 -0.21 -0.091 -0.0821 -0.23 -0.338 -0.302862694300518 -0.623937328546009 -0.6125 -0.8796 2065819 ICCB6_000268 OCc1ccc(o1)[C@@H]2N3[C@H]([C@H](C#N)[C@@]24C(=O)Nc5ccc(I)cc54)C(=O)O[C@H]([C@H]3c6ccccc6)c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 M05 compound treatment -0.111 -0.0899 -0.21 0.0 0.00894 0.02 0.037 0.0721373056994819 0.148612419600219 -0.0221 -0.0851 2065820 ICCB6_000269 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)c3ccc(OC)c(OC)c3)c4cc(OCCCO)ccc4N2C(=O)CN1C(=O)Cc5ccc(OC)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 M06 compound treatment -0.181 -0.16 -0.38 -0.143 -0.134 -0.37 -0.325 -0.289862694300518 -0.597155603943606 -0.7746 -0.973 2065821 ICCB6_000270 COC(=O)/C=C\1/C(=O)Nc2ccc(I)cc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 M07 compound treatment 0.125 0.146 0.34 0.19 0.199 0.55 -0.088 -0.0528626943005181 -0.10890416311519 0.4512 0.689 2065822 ICCB6_000271 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)c3ccccc3)c4cc(OCCCO)ccc4N2C(=O)[C@H](C(C)C)N1C(=O)Cc5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 M08 compound treatment 0.2 0.221 0.52 -0.087 -0.0781 -0.21 0.0 0.0351373056994819 0.072387511116458 0.2183 0.3848 2065823 ICCB6_000272 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)N4CCCC4)[C@]25C(=O)Nc6ccc(I)cc65)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 M09 compound treatment 0.0 0.0211 0.05 0.0 0.00894 0.02 0.24 0.275137305699482 0.566819349930044 0.3701 0.6499 2065824 ICCB6_000273 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)C(C)C)c3cc(OCCCO)ccc3N2C(=O)[C@H](Cc4ccccc4)N1C(=O)CCc5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 M10 compound treatment 0.0 0.0211 0.05 -0.08 -0.0711 -0.2 0.444 0.479137305699482 0.987086412921592 0.4859 0.4823 2065825 ICCB6_000274 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)NCc4ccccc4)[C@]25C(=O)Nc6ccc(I)cc65)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 M11 compound treatment -0.133 -0.112 -0.26 -0.062 -0.0531 -0.15 0.368 0.403137305699482 0.830516330630623 0.2434 0.2755 2065826 ICCB6_000275 CC(C(=O)O)c1ccccc1C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 M12 compound treatment 0.024 0.0451 0.11 0.1 0.109 0.3 -0.377 -0.341862694300518 -0.704282502353216 -0.1725 -0.2233 2065827 ICCB6_000276 OCCNC(=O)[C@@H]1[C@@H]2N([C@H](c3ccc(OCCO)cc3)[C@@]14C(=O)Nc5ccc(I)cc54)[C@H]([C@H](OC2=O)c6ccccc6)c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 M13 compound treatment 0.65 0.671 1.58 0.353 0.362 0.99 -0.036 -8.62694300518101E-4 -0.00177726470557985 1.4847 0.7957 1952416 ICCB6_000277 Clc1c(Cl)c(Cl)c(OCc2ccccc2)c(Cl)c1Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 M14 compound treatment -0.057 -0.0359 -0.08 0.313 0.322 0.88 -0.083 -0.0478626943005181 -0.0986034998065738 0.4051 0.4531 2065828 ICCB6_000278 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)NCC=C)[C@]24C(=O)Nc5ccc(I)cc54)C(=O)O[C@@H]([C@@H]3c6ccccc6)c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 M15 compound treatment 0.0 0.0211 0.05 -0.042 -0.0331 -0.09 -0.072 -0.0368626943005181 -0.0759420405276177 -0.0676 -0.5265 1952795 ICCB6_000279 COC(=O)/C=C/c1cc(OC)cc(C#Cc2ccc(Oc3ccccc3)c(OC)c2)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 M16 compound treatment 0.158 0.179 0.42 -0.286 -0.277 -0.76 -0.221 -0.185862694300518 -0.382901807124386 -0.4173 -0.439 2065829 ICCB6_000280 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)C(C(OC3=O)c5ccccc5)c6ccccc6)C(=O)N(C)OC)c7cc(C#CC8(O)CCCCCC8)ccc17 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 M17 compound treatment 0.152 0.173 0.41 0.071 0.0799 0.22 -0.154 -0.118862694300518 -0.244872918788926 0.2206 0.4213 1952832 ICCB6_000281 CCc1cc(OC)c(O)c(C#CC(C)(O)C=C)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 M18 compound treatment -0.077 -0.0559 -0.13 -0.25 -0.241 -0.66 0.093 0.128137305699482 0.263979848656723 -0.3059 -0.4219 3176523 ICCB6_000282 CON(C)C(=O)[C@H]1[C@H]2N([C@@H](c3ccc(OCCO)cc3)[C@]14C(=O)N(C(=O)OCC(C)C)c5ccc(C#CC6(O)CCCCCC6)cc54)C(C(OC2=O)c7ccccc7)c8ccccc8 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 M19 compound treatment -0.13 -0.109 -0.26 -0.053 -0.0441 -0.12 -0.086 -0.0508626943005181 -0.104783897791744 -0.2783 -0.9212 1952627 ICCB6_000283 CCOC(=O)[C@H](CC(C)C)NC(=O)CC[C@@H]1C[C@H](C[C@@]2(CCC[C@H](COC(=O)NCCC(C)C)O2)O1)OC(=O)NCc3ccc4OCOc4c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 M20 compound treatment 0.0 0.0211 0.05 0.136 0.145 0.4 -0.143 -0.107862694300518 -0.22221145950997 0.1303 0.2841 3056713 ICCB6_000284 CON(C)C(=O)[C@H]1[C@H]2N([C@@H](c3ccc(OCCO)cc3)[C@]14C(=O)N(C(=O)N[C@@H](C(C)C)C(=O)OC)c5ccc(C#CC6(O)CCCCCC6)cc54)C(C(OC2=O)c7ccccc7)c8ccccc8 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 M21 compound treatment -0.147 -0.126 -0.3 -0.045 -0.0361 -0.1 -0.225 -0.189862694300518 -0.391142337771279 -0.454 -0.9071 1107217 ICCB6_000285 Cc1cccnc1I 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 M22 compound treatment -0.118 -0.0969 -0.23 0.048 0.0569 0.16 -0.15 -0.114862694300518 -0.236632388142033 -0.1779 -0.4888 3176524 ICCB6_000286 CON(C)C(=O)[C@H]1[C@H]2N([C@@H](c3ccc(OCCO)cc3)[C@]14C(=O)N(C(=O)N[C@H](C)c5ccccc5)c6ccc(C#CC7(O)CCCCCC7)cc64)C(C(OC2=O)c8ccccc8)c9ccccc9 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 M23 mock treatment -0.156 -0.135 -0.32 0.0 0.00894 0.02 -0.143 -0.107862694300518 -0.22221145950997 -0.2973 -0.7659 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 M24 mock treatment 0.0 0.0211 0.05 0.0 0.00894 0.02 -0.13 -0.0948626943005181 -0.195429734907568 -0.07 -0.3444 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 N01 compound treatment 0.263 0.284 0.67 0.294 0.303 0.83 0.042 0.0771373056994819 0.158913082908836 0.9582 0.8878 2065830 ICCB6_000287 CCOC(=O)[C@@H]1[C@@H](C(=O)OC)[C@@]2([C@H](N1c3ccc(Cl)cc3)c4ccccc4)C(=O)N(Cc5ccccc5)c6ccccc62 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 N02 compound treatment 0.083 0.104 0.24 0.111 0.12 0.33 0.261 0.296137305699482 0.610082135826233 0.6839 0.93 2065831 ICCB6_000288 CON(C)C(=O)[C@H]1[C@H]2N([C@@H](c3ccc(OCCO)cc3)[C@]14C(=O)Nc5ccc(C#CCN(C)Cc6ccccc6)cc54)[C@@H]([C@@H](OC2=O)c7ccccc7)c8ccccc8 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 N03 compound treatment 0.28 0.301 0.71 0.286 0.295 0.81 0.318 0.353137305699482 0.727509697544459 1.2969 0.9983 2065832 ICCB6_000289 C[Si](C)(F)C(CC(=O)c1ccccc1)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 N04 compound treatment -0.156 -0.135 -0.32 -0.156 -0.147 -0.4 -0.37 -0.334862694300518 -0.689861573721153 -0.8148 -0.9472 2065833 ICCB6_000290 CCCCOc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccc(OCCO)cc6)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N(C)OC)c3c2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 N05 compound treatment -0.103 -0.0819 -0.19 0.16 0.169 0.46 0.061 0.0961373056994819 0.198055603481578 0.2711 0.5019 2065834 ICCB6_000291 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)c3ccc(OC)c(OC)c3)c4cc(OCCCO)ccc4N2C(=O)CN1C(=O)CCc5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 N06 compound treatment -0.312 -0.291 -0.68 -0.04 -0.0311 -0.09 -0.043 -0.0078626943005181 -0.0161981933376428 -0.4537 -0.6577 2065835 ICCB6_000292 CC1(C)N[C@H](Cc2c[nH]c3ccccc23)[C@@H]4CC1CCC4=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 N07 compound treatment 0.214 0.235 0.55 -0.136 -0.127 -0.35 0.048 0.0831373056994819 0.171273878879175 0.2167 0.3204 2065836 ICCB6_000293 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)C(C)C)c3cc(OCCCO)ccc3N2C(=O)[C@H](C(C)C)N1C(=O)Cc4ccc(OC)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 N08 compound treatment 0.176 0.197 0.46 0.222 0.231 0.63 0.227 0.262137305699482 0.540037625327641 0.9459 0.9919 2065837 ICCB6_000294 CN1[C@H](Cc2c[nH]c3ccccc23)[C@@H]4CC(CCC4=C)C1(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 N09 compound treatment -0.043 -0.0219 -0.05 -0.16 -0.151 -0.42 0.111 0.146137305699482 0.301062236567742 -0.0955 -0.1854 2065838 ICCB6_000295 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)c3ccc(OC)c(OC)c3)c4cc(OCCCO)ccc4N2C(=O)[C@H](Cc5ccccc5)N1C(=O)CCc6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 N10 compound treatment 0.0 0.0211 0.05 -0.163 -0.154 -0.42 0.111 0.146137305699482 0.301062236567742 -0.0419 -0.0803 2065839 ICCB6_000296 Cc1ccc(cc1)S(=O)(=O)N[C@H]2CC3CCC2(C)C3(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 N11 compound treatment -0.062 -0.0409 -0.1 0.08 0.0889 0.24 0.15 0.185137305699482 0.381407410374949 0.3058 0.6603 2065840 ICCB6_000297 CCOC(=O)CC(CC(=O)OCC)(C(=O)OCC)c1cccnc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 N12 compound treatment 0.048 0.0691 0.16 -0.469 -0.46 -1.26 0.042 0.0771373056994819 0.158913082908836 -0.5442 -0.4237 2065841 ICCB6_000298 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)O)[C@]24C(=O)Nc5ccc(C#CCC6CCCCC6)cc54)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 N13 compound treatment -0.13 -0.109 -0.26 0.267 0.276 0.76 0.05 0.0851373056994819 0.175394144202622 0.3911 0.4774 1952445 ICCB6_000299 Clc1ccc2oc(nc2c1)c3ccc(NC(=O)c4ccc(CNC(=O)OCc5ccccc5)cc4)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 N14 compound treatment -0.226 -0.205 -0.48 0.125 0.134 0.37 0.208 0.243137305699482 0.500895104754899 0.2234 0.284 2065842 ICCB6_000300 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(OCCO)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)O)c2c1)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 N15 compound treatment -0.265 -0.244 -0.57 0.0 0.00894 0.02 -0.222 -0.186862694300518 -0.384961939786109 -0.5393 -0.7801 1952801 ICCB6_000301 Oc1ccccc1C#Cc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 N16 compound treatment 2.018 2.04 3.24 -0.091 -0.0821 -0.23 -0.25 -0.214862694300518 -0.442645654314361 1.4842 0.453 2065843 ICCB6_000302 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)O)[C@]24C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 N17 compound treatment -0.391 -0.37 -0.87 -0.136 -0.127 -0.35 -0.267 -0.231862694300518 -0.477667909563656 -0.9797 -0.9311 1952836 ICCB6_000303 CC(=O)c1ccc2oc(cc2c1)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 N18 compound treatment 0.042 0.0631 0.15 0.038 0.0469 0.13 -0.107 -0.0718626943005181 -0.148046683687932 0.0747 0.3035 2065844 ICCB6_000304 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)O)[C@]24C(=O)Nc5ccc(C#CCCO)cc54)C(=O)O[C@@H]([C@@H]3c6ccccc6)c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 N19 compound treatment -0.056 -0.0349 -0.08 -0.091 -0.0821 -0.23 0.143 0.178137305699482 0.366986481742886 0.0343 0.0783 1952631 ICCB6_000305 CCOC(=O)[C@H](CC(C)C)NC(=O)CC[C@@H]1C[C@H](C[C@@]2(CCC[C@H](COC(=O)NCc3cccc(c3)C(F)(F)F)O2)O1)OC(=O)NCc4ccc5OCOc5c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 N20 compound treatment 0.067 0.0881 0.21 0.273 0.282 0.77 0.31 0.345137305699482 0.711028636250673 0.9775 0.912 2065845 ICCB6_000306 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(OCCO)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)O)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 N21 compound treatment 0.0 0.0211 0.05 -0.217 -0.208 -0.57 0.043 0.0781373056994819 0.160973215570559 -0.2084 -0.3497 3005761 ICCB6_000307 Cc1ccc(cc1)S(=O)(=O)O.Cc1cc(=O)oc2ccc(Cl)cc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 N22 compound treatment -0.067 -0.0459 -0.11 0.091 0.0999 0.27 0.118 0.153137305699482 0.315483165199804 0.2784 0.6444 2065846 ICCB6_000308 CN(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(OCCO)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)O)c2c1)Cc8ccccc8 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 N23 mock treatment 0.0 0.0211 0.05 0.16 0.169 0.46 -0.278 -0.242862694300518 -0.500329368842612 0.0078 0.0114 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 N24 mock treatment -0.05 -0.0289 -0.07 0.0 0.00894 0.02 2.448 2.48313730569948 3.04328704772988 1.732 0.569 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 O01 compound treatment 0.091 0.112 0.26 0.182 0.191 0.52 0.063 0.0981373056994819 0.202175868805024 0.5719 0.9209 2065847 ICCB6_000309 CCOC(=O)[C@@H]1[C@@H](C(=O)OC)[C@@]2([C@H](N1c3cccc(F)c3)c4ccccc4)C(=O)N(Cc5ccccc5)c6ccccc62 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 O02 compound treatment 0.107 0.128 0.3 0.0 0.00894 0.02 0.4 0.435137305699482 0.896440575805768 0.7058 0.746 3176588 ICCB6_000310 CON(C)C(=O)[C@H]1[C@H]2N([C@@H](c3ccc(OCCO)cc3)[C@]14C(=O)N(C(=O)NCc5ccc(Cl)c(Cl)c5)c6ccc(C#CC7(O)CCCCCC7)cc64)C(C(OC2=O)c8ccccc8)c9ccccc9 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 O03 compound treatment 0.074 0.0951 0.22 0.074 0.0829 0.23 0.026 0.0611373056994819 0.125950960321263 0.3335 0.9713 2065848 ICCB6_000311 Cc1ccc(cc1)c2c(cc(c3ccccc3)n2c4ccccc4)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 O04 compound treatment -0.16 -0.139 -0.33 -0.209 -0.2 -0.55 -0.318 -0.282862694300518 -0.582734675311543 -0.8424 -0.9737 3176589 ICCB6_000312 CON(C)C(=O)[C@H]1[C@H]2N([C@@H](c3ccc(OCCO)cc3)[C@]14C(=O)N(C(=O)OCc5ccc(cc5)[N+](=O)[O-])c6ccc(C#CC7(O)CCCCCC7)cc64)C(C(OC2=O)c8ccccc8)c9ccccc9 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 O05 compound treatment -0.129 -0.108 -0.25 0.086 0.0949 0.26 -0.31 -0.274862694300518 -0.566253614017757 -0.3228 -0.4796 2065849 ICCB6_000313 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)C(C)C)c3cc(OCCCO)ccc3N2C(=O)CN1C(=O)CCc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 O06 compound treatment 0.25 0.271 0.64 0.407 0.416 1.14 0.364 0.399137305699482 0.82227579998373 1.5028 0.9723 2065850 ICCB6_000314 COc1cc(C[C@@H]2[C@@H]3CC(CCC3=C)C(C)(C)N2N=Nc4ccc(Br)cc4)cc(OC)c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 O07 compound treatment 0.368 0.389 0.92 0.067 0.0759 0.21 0.316 0.351137305699482 0.723389432221013 1.0666 0.8999 2065851 ICCB6_000315 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)c3ccc(OC)c(OC)c3)c4cc(OCCCO)ccc4N2C(=O)[C@H](C(C)C)N1C(=O)Cc5ccc(OC)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 O08 compound treatment 0.056 0.0771 0.18 -0.097 -0.0881 -0.24 0.0 0.0351373056994819 0.072387511116458 0.0068 0.022 2065852 ICCB6_000316 COc1cc(C[C@@H]2[C@@H]3CC(CCC3=C)C(C)(C)N2N=Nc4ccc(cc4)[N+](=O)[O-])cc(OC)c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 O09 compound treatment 0.056 0.0771 0.18 -0.065 -0.0561 -0.15 -0.136 -0.100862694300518 -0.207790530877907 -0.1042 -0.3297 2065853 ICCB6_000317 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)c3ccc(OC)c(OC)c3)c4cc(OCCCO)ccc4N2C(=O)[C@H](Cc5ccccc5)N1C(=O)Cc6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 O10 compound treatment 0.316 0.337 0.79 -0.189 -0.18 -0.49 -0.04 -0.0048626943005181 -0.010017795352473 0.1664 0.1781 2065854 ICCB6_000318 CC(C)C[C@@H]1[C@@H]2CC(CCC2=C)C(C)(C)N1N=Nc3ccc(Br)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 O11 compound treatment -0.15 -0.129 -0.3 -0.016 -0.00706 -0.02 -0.125 -0.0898626943005181 -0.185129071598951 -0.2931 -0.8239 2065855 ICCB6_000319 CCOC(=O)CC(C(=O)OCC)c1cccnc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 O12 compound treatment 0.333 0.354 0.83 0.172 0.181 0.5 0.179 0.214137305699482 0.441151257564924 1.0227 0.9596 2065856 ICCB6_000320 CC(C)C[C@@H]1[C@@H]2CC(CCC2=C)C(C)(C)N1N=Nc3ccc(cc3)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 O13 compound treatment -0.182 -0.161 -0.38 0.056 0.0649 0.18 0.158 0.193137305699482 0.397888471668735 0.1142 0.1978 1952450 ICCB6_000321 CCOC(=O)C(O)C(O)c1ccc(CO[Si](C(C)C)(C(C)C)c2ccccc2)o1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 O14 compound treatment 0.143 0.164 0.39 0.263 0.272 0.75 0.045 0.0801373056994819 0.165093480894005 0.7496 0.8746 2065857 ICCB6_000322 C[C@@H]1[C@@H]2CC(CCC2=C)C(C)(C)N1N=Nc3ccc(Br)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 O15 compound treatment -0.077 -0.0559 -0.13 0.0 0.00894 0.02 0.364 0.399137305699482 0.82227579998373 0.413 0.4958 1952761 ICCB6_000323 COc1ccc(cc1)C(=C2C(=O)Oc3ccccc23)c4ccc(OC)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 O16 compound treatment -0.148 -0.127 -0.3 0.027 0.0359 0.1 0.152 0.187137305699482 0.385527675698396 0.1073 0.2156 2065858 ICCB6_000324 C[C@@H]1[C@@H]2CC(CCC2=C)C(C)(C)N1N=Nc3ccc(cc3)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 O17 compound treatment -0.148 -0.127 -0.3 -0.25 -0.241 -0.66 -0.171 -0.135862694300518 -0.279895174038222 -0.7163 -0.9201 1952837 ICCB6_000325 COCCNC(=O)c1ccc(c(C#CC(C)(O)CC(C)C)c1O)c2cc(F)cc(F)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 O18 compound treatment -0.059 -0.0379 -0.09 -0.067 -0.0581 -0.16 0.065 0.100137305699482 0.206296134128471 -0.0244 -0.0887 2065859 ICCB6_000326 CO[C@H]1O[C@@H]2COC(O[C@H]2[C@H](OC(=O)/C=C/C=C/C)[C@H]1OC(=O)/C=C/C=C/C)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 O19 compound treatment 0.067 0.0881 0.21 -0.077 -0.0681 -0.19 -0.277 -0.241862694300518 -0.498269236180889 -0.276 -0.4832 1952633 ICCB6_000327 COC(=O)[C@H](C)NC(=O)CC[C@@H]1C[C@H](C[C@@]2(CCC[C@H](COC(=O)NCc3ccccc3)O2)O1)OC(=O)NCc4ccc5OCOc5c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 O20 compound treatment 0.167 0.188 0.44 -0.042 -0.0331 -0.09 0.0 0.0351373056994819 0.072387511116458 0.2449 0.5352 2065860 ICCB6_000328 CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COC(c2ccccc2)(c3ccccc3)c4ccccc4)O[C@H](CC=C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1N=[N+]=[N-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 O21 compound treatment 1.059 1.08 2.47 0.214 0.223 0.61 0.353 0.388137305699482 0.799614340704774 2.242 0.8402 1952755 ICCB6_000329 C=C(c1ccccc1)c2cc(=O)oc3ccccc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 O22 compound treatment 0.0 0.0211 0.05 0.0 0.00894 0.02 0.053 0.0881373056994819 0.181574542187792 0.1477 0.778 2065861 ICCB6_000330 C[C@H]1[C@H](OC(=O)N1C(=O)[C@@H](CC=C)C(C)(C)C)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 O23 mock treatment 0.118 0.139 0.33 0.0 0.00894 0.02 -0.045 -0.0098626943005181 -0.0203184586610893 0.1914 0.5821 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 O24 mock treatment 0.313 0.334 0.79 0.034 0.0429 0.12 0.0 0.0351373056994819 0.072387511116458 0.5637 0.7063 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 P01 compound treatment 0.08 0.101 0.24 0.714 0.723 1.99 -0.069 -0.0338626943005181 -0.0697616425424479 1.2439 0.6214 2065862 ICCB6_000331 CC1(C)OCC2=C(CC(CCc3ccccc3)OC2CCc4ccccc4)O1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 P02 compound treatment 0.12 0.141 0.33 0.31 0.319 0.88 0.333 0.368137305699482 0.758411687470308 1.1355 0.9419 2065863 ICCB6_000332 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)O)[C@]24C(=O)Nc5ccc(I)cc54)C(=O)O[C@@H]([C@@H]3c6ccccc6)c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 P03 compound treatment 0.692 0.713 1.68 0.3 0.309 0.85 -0.2 -0.164862694300518 -0.339639021228197 1.2626 0.6608 2065864 ICCB6_000333 C1CCC(CC1)c2c(cc(c3ccccc3)n2c4ccccc4)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 P04 compound treatment 0.25 0.271 0.64 0.848 0.857 2.35 0.028 0.0631373056994819 0.13007122564471 1.8028 0.7379 2065865 ICCB6_000334 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)O)[C@]24C(=O)Nc5ccc(C#CCO)cc54)C(=O)O[C@@H]([C@@H]3c6ccccc6)c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 P05 compound treatment 0.261 0.282 0.66 0.457 0.466 1.28 0.1 0.135137305699482 0.278400777288785 1.2831 0.8736 2065866 ICCB6_000335 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)C(C)C)c3cc(OCCCO)ccc3N2C(=O)CN1C(=O)Cc4ccc(OC)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 P06 compound treatment -0.074 -0.0529 -0.12 0.625 0.634 1.74 -0.162 -0.126862694300518 -0.261353980082712 0.783 0.4434 2065867 ICCB6_000336 CCCCOc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccc(OCCO)cc6)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)O)c3c2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 P07 compound treatment -0.045 -0.0239 -0.06 0.009 0.0179 0.05 -0.233 -0.197862694300518 -0.407623399065065 -0.2393 -0.5775 2065868 ICCB6_000337 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)c3ccccc3)c4cc(OCCCO)ccc4N2C(=O)[C@H](C(C)C)N1C(=O)Cc5ccc(OC)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 P08 compound treatment 0.0 0.0211 0.05 0.005 0.0139 0.04 -0.077 -0.0418626943005181 -0.0862427038362341 0.001 0.0095 2065869 ICCB6_000338 C[C@H](Cc1ccccc1)N(C)CC#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccc(OCCO)cc6)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)O)c3c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 P09 compound treatment 0.095 0.116 0.27 0.464 0.473 1.3 -0.273 -0.237862694300518 -0.490028705533996 0.6251 0.4416 2065870 ICCB6_000339 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)c3ccccc3)c4cc(OCCCO)ccc4N2C(=O)[C@H](Cc5ccccc5)N1C(=O)Cc6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 P10 compound treatment 0.0 0.0211 0.05 0.233 0.242 0.66 -0.195 -0.159862694300518 -0.32933835791958 0.2224 0.299 2065871 ICCB6_000340 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)O)[C@]24C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 P11 compound treatment 0.0 0.0211 0.05 0.643 0.652 1.79 0.065 0.100137305699482 0.206296134128471 1.182 0.6553 2065872 ICCB6_000341 CCOC(=O)/C(=C/1\NSc2ccccc12)/C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 P12 compound treatment 0.348 0.369 0.87 0.25 0.259 0.71 -0.029 0.0061373056994819 0.0126436639264831 0.9194 0.819 2065873 ICCB6_000342 CCOC(OCC)C#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(OCCO)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)O)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 P13 compound treatment 0.048 0.0691 0.16 0.0 0.00894 0.02 -0.12 -0.0848626943005181 -0.174828408290335 0.0071 0.0297 2065874 ICCB6_000343 COC(=O)C(C(=O)OC)c1ccc(cc1I)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 P14 compound treatment 0.0 0.0211 0.05 0.448 0.457 1.26 0.154 0.189137305699482 0.389647941021842 0.9785 0.7438 2065875 ICCB6_000344 Brc1ccc2NC(=O)/C(=C/C(=O)OCC=C)/c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 P15 compound treatment 0.304 0.325 0.76 0.704 0.713 1.96 0.0 0.0351373056994819 0.072387511116458 1.6144 0.7672 1952804 ICCB6_000345 COc1cc(CO[Si](C)(C)C(C)(C)C)cc(C#CC2(O)CCCCC2)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 P16 compound treatment 0.333 0.354 0.83 -0.028 -0.0191 -0.05 -0.205 -0.169862694300518 -0.349939684536813 0.2487 0.2748 2065876 ICCB6_000346 CCOC(=O)/C=C\1/C(=O)Nc2ccc(Br)cc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 P17 compound treatment -0.231 -0.21 -0.49 0.237 0.246 0.68 0.226 0.261137305699482 0.537977492665918 0.4157 0.4178 1952838 ICCB6_000347 COc1cc(CO[Si](C)(C)C(C)(C)C)cc(C#CC2(O)CCC3C2CC4Cc5cc(O)ccc5C43)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 P18 compound treatment 0.095 0.116 0.27 -0.062 -0.0531 -0.15 0.095 0.130137305699482 0.268100113980169 0.2283 0.5575 2065877 ICCB6_000348 O=C(/C=C\1/C(=O)Nc2ccccc12)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 P19 compound treatment 0.35 0.371 0.87 -0.077 -0.0681 -0.19 -0.292 -0.256862694300518 -0.529171226106738 0.0906 0.0873 1952634 ICCB6_000349 COC(=O)[C@H](C)NC(=O)CC[C@@H]1C[C@H](C[C@@]2(CCC[C@H](COC(=O)NCCOc3ccccc3)O2)O1)OC(=O)NCc4ccc5OCOc5c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 P20 compound treatment 0.118 0.139 0.33 0.28 0.289 0.79 -0.04 -0.0048626943005181 -0.010017795352473 0.6415 0.747 2065878 ICCB6_000350 CON(C)C(=O)/C=C\1/C(=O)Nc2ccc(Br)cc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 P21 compound treatment 0.167 0.188 0.44 0.038 0.0469 0.13 0.077 0.112137305699482 0.23101772606915 0.4633 0.8987 1952770 ICCB6_000351 O=C/1Oc2ccccc2C\C1=C(/c3ccccc3)\c4ccc5ccccc5c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 P22 compound treatment 0.158 0.179 0.42 0.125 0.134 0.37 -0.129 -0.0938626943005181 -0.193369602245844 0.3441 0.5813 2065879 ICCB6_000352 CON(C)C(=O)/C=C\1/C(=O)Nc2ccc(I)cc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 P23 mock treatment 0.75 0.771 1.81 0.424 0.433 1.19 0.56 0.595137305699482 1.22606180168149 2.442 0.98 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.1463 P24 mock treatment 0.303 0.324 0.76 -0.1 -0.0911 -0.25 -0.036 -8.62694300518101E-4 -0.00177726470557985 0.2947 0.3673 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 A01 mock treatment -0.321 -0.3 -0.71 -0.1 -0.0911 -0.25 -0.156 -0.120862694300518 -0.248993184112373 -0.6955 -0.8817 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 A02 mock treatment -0.048 -0.0269 -0.06 0.222 0.231 0.63 0.409 0.444137305699482 0.914981769761277 0.8581 0.7694 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 A03 compound treatment -0.045 -0.0239 -0.06 -0.05 -0.0411 -0.11 0.093 0.128137305699482 0.263979848656723 0.0548 0.1875 3000673 BCB01_000001 COc1cc(NN2C3C(C=CC2C(O)c4ccccc4)C(=O)N(C3=O)c5ccccc5)cc(OC)c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 A04 compound treatment 0.1 0.121 0.28 0.368 0.377 1.04 0.841 0.876137305699482 1.80495907962573 1.8046 0.8591 3000674 BCB01_000002 CC(C)C(O)C1C=CC2C(N1Nc3ccccc3)C(=O)N(C2=O)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 A05 compound treatment 1.357 1.38 2.77 -0.051 -0.0421 -0.12 -0.129 -0.0938626943005181 -0.193369602245844 1.4211 0.5113 3000675 BCB01_000003 COc1cc(NN2C3C(C=CC2C(O)c4ccc(I)cc4)C(=O)N(C3=O)c5ccccc5)cc(OC)c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 A06 compound treatment -0.138 -0.117 -0.27 0.0 0.00894 0.02 -0.073 -0.0378626943005181 -0.078002173189341 -0.1896 -0.6609 3000676 BCB01_000004 OC(C1C=CC2C(N1Nc3ccccc3)C(=O)N(C2=O)c4ccccc4)c5cccc(O)c5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 A07 compound treatment 0.0 0.0211 0.05 -0.222 -0.213 -0.59 -0.05 -0.0148626943005181 -0.0306191219697057 -0.327 -0.5558 3093034 BCB01_000005 COc1cc(NN2C3C(C=CC2C(O)c4ccc(cc4)N(C)C)C(=O)N(C3=O)c5ccccc5)cc(OC)c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 A08 compound treatment 0.0 0.0211 0.05 -0.138 -0.129 -0.35 0.162 0.197137305699482 0.406129002315628 0.0584 0.1079 3000677 BCB01_000006 OB(O)c1ccc(cc1)C(O)C2C=CC3C(N2Nc4ccccc4)C(=O)N(C3=O)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 A09 compound treatment -0.085 -0.0639 -0.15 0.136 0.145 0.4 -0.027 0.0081373056994819 0.0167639292499296 0.1529 0.3588 3093035 BCB01_000007 COc1cc(NN2C3C(C=CC2C(O)c4cc(OC)c(OC)c(OC)c4)C(=O)N(C3=O)c5ccccc5)cc(OC)c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 A10 compound treatment -0.187 -0.166 -0.39 -0.269 -0.26 -0.71 0.706 0.741137305699482 1.52684117029309 0.2437 0.1408 3000678 BCB01_000008 OC(C1CCC=CC1)C2C=CC3C(N2Nc4ccccc4)C(=O)N(C3=O)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 A11 compound treatment -0.358 -0.337 -0.79 0.0 0.00894 0.02 -0.258 -0.222862694300518 -0.459126715608147 -0.7084 -0.7732 3093104 BCB01_000009 COc1cc(NN2C3C(C=CC2C(O)C4CCCCC4)C(=O)N(C3=O)c5ccccc5)cc(OC)c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 A12 compound treatment 0.0 0.0211 0.05 -0.375 -0.366 -1.01 0.0 0.0351373056994819 0.072387511116458 -0.5102 -0.5054 3093105 BCB01_000010 CC(=O)n1cc(C(O)C2C=CC3C(N2Nc4ccccc4)C(=O)N(C3=O)c5ccccc5)c6ccccc16 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 A13 compound treatment 0.0 0.0211 0.05 -0.111 -0.102 -0.28 -0.067 -0.0318626943005181 -0.0656413772190014 -0.1711 -0.5855 3000679 BCB01_000011 COc1cc(NN2C3C(C=CC2C(O)c4ccco4)C(=O)N(C3=O)c5ccccc5)cc(OC)c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 A14 compound treatment 0.296 0.317 0.75 -0.111 -0.102 -0.28 -0.145 -0.109862694300518 -0.226331724833417 0.1381 0.1667 3093106 BCB01_000012 CCCCC(CC)C(O)C1C=CC2C(N1Nc3ccccc3)C(=O)N(C2=O)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 A15 compound treatment 0.05 0.0711 0.17 -0.172 -0.163 -0.45 0.036 0.0711373056994819 0.146552286938496 -0.0775 -0.1549 3093107 BCB01_000013 CCCCCCCCCC(O)C1C=CC2C(N1Nc3cc(OC)c(OC)c(OC)c3)C(=O)N(C2=O)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 A16 compound treatment 2.2 2.22 3.34 -0.187 -0.178 -0.49 -0.297 -0.261862694300518 -0.539471889415355 1.3326 0.3902 3000680 BCB01_000014 CC(C(O)C1C=CC2C(N1Nc3ccccc3)C(=O)N(C2=O)c4ccccc4)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 A17 compound treatment 0.0 0.0211 0.05 -0.412 -0.403 -1.11 -0.105 -0.0698626943005181 -0.143926418364486 -0.6938 -0.6206 3093108 BCB01_000015 COc1cc(NN2C3C(C=CC2C(O)c4ccccc4)C(=O)N(C)C3=O)cc(OC)c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 A18 compound treatment -0.333 -0.312 -0.73 -0.048 -0.0391 -0.11 0.277 0.312137305699482 0.643044258413805 -0.1143 -0.1165 3093109 BCB01_000016 CC(CC(O)C1C=CC2C(N1Nc3ccccc3)C(=O)N(C2=O)c4ccccc4)c5ccc(C)o5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 A19 compound treatment 0.15 0.171 0.4 0.105 0.114 0.31 -0.214 -0.178862694300518 -0.368480878492323 0.2004 0.3186 3000681 BCB01_000017 COc1cc(NN2C3C(C=CC2C(O)c4ccc(I)cc4)C(=O)N(C)C3=O)cc(OC)c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 A20 compound treatment 0.176 0.197 0.46 -0.138 -0.129 -0.35 0.031 0.0661373056994819 0.13625162362988 0.1417 0.2363 3093110 BCB01_000018 OC(C1C=CC2C(N1Nc3ccccc3)C(=O)N(C2=O)c4ccccc4)c5cccs5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 A21 compound treatment -0.244 -0.223 -0.52 -0.043 -0.0341 -0.09 -0.038 -0.0028626943005181 -0.00589753002902641 -0.3602 -0.6762 3000682 BCB01_000019 OC(C1CCCCC1)C2C=CC3C(N2Nc4ccccc4F)C(=O)N(C3=O)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 A22 compound treatment 0.235 0.256 0.6 -0.125 -0.116 -0.32 0.125 0.160137305699482 0.329904093831867 0.3542 0.4677 3093111 BCB01_000020 OC(C1C=CC2C(N1Nc3ccccc3)C(=O)N(C2=O)c4ccccc4)c5ccc(C#N)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 A23 mock treatment 0.176 0.197 0.46 0.0 0.00894 0.02 -0.103 -0.0678626943005181 -0.139806153041039 0.2012 0.4149 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 A24 mock treatment 0.0 0.0211 0.05 -0.115 -0.106 -0.29 0.056 0.0911373056994819 0.187754940172961 -0.0312 -0.089 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 B01 mock treatment -0.241 -0.22 -0.52 0.188 0.197 0.54 -0.105 -0.0698626943005181 -0.143926418364486 -0.0693 -0.0909 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 B02 mock treatment 0.0 0.0211 0.05 0.063 0.0719 0.2 0.37 0.405137305699482 0.83463659595407 0.6247 0.7271 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 B03 compound treatment 0.359 0.38 0.89 0.235 0.244 0.67 0.037 0.0721373056994819 0.148612419600219 0.9891 0.8773 3093112 BCB01_000021 CC(C)c1ccc(NN2C3C(C=CC2C(O)c4ccccn4)C(=O)N(C3=O)c5ccccc5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 B04 compound treatment 0.282 0.303 0.71 0.045 0.0539 0.15 0.0 0.0351373056994819 0.072387511116458 0.5391 0.7365 3000683 BCB01_000022 CN(C)c1ccc(cc1)C(O)C2C=CC3C(N2Nc4ccc(Cl)cc4Cl)C(=O)NC3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 B05 compound treatment -0.742 -0.721 -1.7 -0.05 -0.0411 -0.11 -0.158 -0.122862694300518 -0.253113449435819 -1.1904 -0.6927 3093113 BCB01_000023 CCOc1cc(ccc1O)C(O)C2C=CC3C(N2Nc4ccc(cc4)C(C)C)C(=O)N(C3=O)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 B06 compound treatment -0.069 -0.0479 -0.11 -0.049 -0.0401 -0.11 -0.219 -0.183862694300518 -0.378781541800939 -0.3473 -0.8466 3093114 BCB01_000024 COc1cc(cc(OC)c1OC)C(O)C2C=CC3C(N2Nc4ccc(Cl)cc4Cl)C(=O)NC3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 B07 compound treatment 0.111 0.132 0.31 0.19 0.199 0.55 0.154 0.189137305699482 0.389647941021842 0.72 0.9733 3000684 BCB01_000025 CC(C)c1ccc(NN2C3C(C=CC2C(O)c4cc(cc(c4)C(F)(F)F)C(F)(F)F)C(=O)N(C3=O)c5ccccc5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 B08 compound treatment 0.0 0.0211 0.05 -0.13 -0.121 -0.33 -0.13 -0.0948626943005181 -0.195429734907568 -0.2762 -0.7101 3093115 BCB01_000026 CC(=O)c1ccc(cc1)C(O)C2C=CC3C(N2Nc4ccc(Cl)cc4Cl)C(=O)NC3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 B09 compound treatment 0.071 0.0921 0.22 0.038 0.0469 0.13 0.125 0.160137305699482 0.329904093831867 0.3901 0.9393 3093116 BCB01_000027 CC(C)c1ccc(NN2C3C(C=CC2C(O)c4c(F)cccc4Cl)C(=O)N(C3=O)c5ccccc5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 B10 compound treatment 0.071 0.0921 0.22 -0.043 -0.0341 -0.09 0.056 0.0911373056994819 0.187754940172961 0.1795 0.5951 3000685 BCB01_000028 OC(C1C=CC2C(N1Nc3ccccc3F)C(=O)N(C2=O)c4ccccc4)c5ccc(s5)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 B11 compound treatment 0.2 0.221 0.52 -0.087 -0.0781 -0.21 0.263 0.298137305699482 0.614202401149679 0.5311 0.6376 3093117 BCB01_000029 CC(C)c1ccc(NN2C3C(C=CC2C(O)c4c(C)cc(C)cc4C)C(=O)N(C3=O)c5ccccc5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 B12 compound treatment -0.053 -0.0319 -0.08 -0.05 -0.0411 -0.11 0.333 0.368137305699482 0.758411687470308 0.3294 0.4276 3093118 BCB01_000030 CC(=C)[C@H]1CCC(=CC1)C(O)C2C=CC3C(N2Nc4ccc(Cl)cc4Cl)C(=O)NC3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 B13 compound treatment -0.192 -0.171 -0.4 0.0 0.00894 0.02 0.133 0.168137305699482 0.346385155125654 -0.0179 -0.0337 3000686 BCB01_000031 CC(C)c1ccc(NN2C3C(C=CC2C(O)c4ccccc4C)C(=O)N(C3=O)c5ccccc5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 B14 compound treatment -0.2 -0.179 -0.42 0.0 0.00894 0.02 0.959 0.994137305699482 2.04805473370908 0.9537 0.4561 3093119 BCB01_000032 OC(C1C=CC2C(N1Nc3ccc(Cl)cc3Cl)C(=O)NC2=O)c4ccco4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 B15 compound treatment 0.156 0.177 0.42 0.0 0.00894 0.02 0.04 0.0751373056994819 0.154792817585389 0.3441 0.773 3093120 BCB01_000033 CC(C)c1ccc(NN2C3C(C=CC2C(O)C(c4ccccc4)c5ccccc5)C(=O)N(C3=O)c6ccccc6)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 B16 compound treatment 0.636 0.657 1.55 -0.182 -0.173 -0.48 2.894 2.92913730569948 3.19825364563686 2.4645 0.6876 3000687 BCB01_000034 CCCCC(O)C1C=CC2C(N1Nc3ccc(Cl)cc3Cl)C(=O)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 B17 compound treatment -0.451 -0.43 -1.01 -0.158 -0.149 -0.41 0.143 0.178137305699482 0.366986481742886 -0.6084 -0.5286 3000688 BCB01_000035 C/C=C/C(O)C1C=CC2C(N1Nc3ccc(cc3)C(C)C)C(=O)N(C2=O)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 B18 compound treatment -0.118 -0.0969 -0.23 -0.091 -0.0821 -0.23 0.071 0.106137305699482 0.21865693009881 -0.1355 -0.3492 3093121 BCB01_000036 CCCCCCCCCCC(O)C1C=CC2C(N1Nc3ccc(Cl)cc3Cl)C(=O)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 B19 compound treatment 0.0 0.0211 0.05 -0.087 -0.0781 -0.21 0.13 0.165137305699482 0.340204757140484 0.1013 0.2499 3093122 BCB01_000037 CCC(CC)C(O)C1C=CC2C(N1Nc3ccc(cc3)C(C)C)C(=O)N(C2=O)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 B20 compound treatment 0.0 0.0211 0.05 0.391 0.4 1.1 0.1 0.135137305699482 0.278400777288785 0.8239 0.7261 3093123 BCB01_000038 OC(C1C=CC2C(N1Nc3ccc(Cl)cc3Cl)C(=O)NC2=O)c4ccc(F)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 B21 compound treatment 0.059 0.0801 0.19 -0.074 -0.0651 -0.18 0.25 0.285137305699482 0.587420676547277 0.3448 0.5368 3000689 BCB01_000039 CC(C)C(O)C1C=CC2C(N1Nc3ccc(cc3)C(C)C)C(=O)N(C2=O)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 B22 compound treatment 0.214 0.235 0.55 -0.048 -0.0391 -0.11 0.222 0.257137305699482 0.529736962019025 0.5632 0.7283 3093124 BCB01_000040 COc1ccc(C(O)C2C=CC3C(N2Nc4ccc(Cl)cc4Cl)C(=O)NC3=O)c5ccccc15 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 B23 mock treatment 0.0 0.0211 0.05 0.292 0.301 0.83 0.167 0.202137305699482 0.416429665624245 0.7465 0.8052 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 B24 mock treatment 0.118 0.139 0.33 0.05 0.0589 0.16 -0.05 -0.0148626943005181 -0.0306191219697057 0.2648 0.7226 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 C01 mock treatment 0.045 0.0661 0.16 0.111 0.12 0.33 0.0 0.0351373056994819 0.072387511116458 0.3219 0.8663 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 C02 mock treatment 0.25 0.271 0.64 0.0 0.00894 0.02 0.143 0.178137305699482 0.366986481742886 0.5943 0.8072 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 C03 compound treatment -0.217 -0.196 -0.46 -0.174 -0.165 -0.45 0.037 0.0721373056994819 0.148612419600219 -0.4421 -0.6664 3000690 BCB01_000041 COc1cc(NN2C3C(C=CC2C(O)c4cc(OC)c(OC)c(OC)c4)C(=O)N(C)C3=O)cc(OC)c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 C04 compound treatment 0.955 0.976 2.3 0.03 0.0389 0.11 1.036 1.07113730569948 2.16922735781125 2.6399 0.8352 3093125 BCB01_000042 OC(C1C=CC2C(N1Nc3ccccc3)C(=O)N(C2=O)c4ccccc4)c5ccc6OCOc6c5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 C05 compound treatment 0.1 0.121 0.28 -0.241 -0.232 -0.64 0.222 0.257137305699482 0.529736962019025 0.1022 0.1166 3093282 BCB01_000043 COc1cc(NN2C3C(C=CC2C(O)C4CCCCC4)C(=O)N(C)C3=O)cc(OC)c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 C06 compound treatment -0.235 -0.214 -0.5 0.72 0.729 2.0 0.0 0.0351373056994819 0.072387511116458 0.9077 0.4393 3000691 BCB01_000044 CC1(C)[C@H]2C[C@@H]1C=C(C2)C(O)C3C=CC4C(N3Nc5ccccc5)C(=O)N(C4=O)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 C07 compound treatment -0.294 -0.273 -0.64 -0.107 -0.0981 -0.27 -0.24 -0.204862694300518 -0.422044327697128 -0.7699 -0.9456 3093194 BCB01_000045 COc1cc(NN2C3C(C=CC2C(O)C4CCC(CC4)C(=C)C)C(=O)N(C)C3=O)cc(OC)c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 C08 compound treatment 0.25 0.271 0.64 -0.091 -0.0821 -0.23 0.167 0.202137305699482 0.416429665624245 0.4785 0.6023 3093195 BCB01_000046 OC(C1C=CC2C(N1Nc3ccccc3)C(=O)N(C2=O)c4ccccc4)c5ccc(Br)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 C09 compound treatment -0.111 -0.0899 -0.21 0.12 0.129 0.35 -0.059 -0.0238626943005181 -0.0491603159252152 0.0541 0.1302 3000692 BCB01_000047 COc1cc(NN2C3C(C=CC2C(O)c4ccco4)C(=O)N(C)C3=O)cc(OC)c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 C10 compound treatment 0.0 0.0211 0.05 0.0 0.00894 0.02 0.053 0.0881373056994819 0.181574542187792 0.1477 0.778 3093196 BCB01_000048 CC(=CCC/C(=C/C(O)C1C=CC2C(N1Nc3ccccc3)C(=O)N(C2=O)c4ccccc4)/C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 C11 compound treatment -0.133 -0.112 -0.26 0.154 0.163 0.45 0.15 0.185137305699482 0.381407410374949 0.3267 0.5071 3093197 BCB01_000049 CCCCCCCCCCC(O)C1C=CC2C(N1Nc3cc(OC)c(OC)c(OC)c3)C(=O)N(C)C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 C12 compound treatment -0.053 -0.0319 -0.08 -0.107 -0.0981 -0.27 0.381 0.416137305699482 0.857298055233026 0.2961 0.3284 3000693 BCB01_000050 OC(CCc1ccccc1)C2C=CC3C(N2Nc4ccccc4)C(=O)N(C3=O)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 C13 compound treatment 0.136 0.157 0.37 0.059 0.0679 0.19 0.056 0.0911373056994819 0.187754940172961 0.4296 0.9448 3093198 BCB01_000051 CN1C(=O)C2C=CC(C(O)c3ccccc3)N(Nc4ccccc4)C2C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 C14 compound treatment 0.0 0.0211 0.05 0.056 0.0649 0.18 0.087 0.122137305699482 0.251619052686383 0.277 0.8865 3000694 BCB01_000052 CN1C(=O)C2C=CC(C(O)c3ccccc3)N(C2C1=O)N4CCCCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 C15 compound treatment 0.19 0.211 0.5 0.13 0.139 0.38 -0.133 -0.0978626943005181 -0.201610132892737 0.3908 0.5938 3093199 BCB01_000053 CN1C(=O)C2C=CC(C(O)c3ccc(I)cc3)N(Nc4ccccc4)C2C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 C16 compound treatment 0.267 0.288 0.68 0.371 0.38 1.04 -0.029 0.0061373056994819 0.0126436639264831 1.0014 0.8045 3093200 BCB01_000054 CN1C(=O)C2C=CC(C(O)c3ccc(I)cc3)N(C2C1=O)N4CCCCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 C17 compound treatment 0.12 0.141 0.33 -0.172 -0.163 -0.45 0.222 0.257137305699482 0.529736962019025 0.2388 0.3105 3000695 BCB01_000055 CN1C(=O)C2C=CC(C(O)c3ccc(cc3)[N+](=O)[O-])N(Nc4ccccc4)C2C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 C18 compound treatment 0.118 0.139 0.33 0.0 0.00894 0.02 0.19 0.225137305699482 0.46381271684388 0.4709 0.8288 3093201 BCB01_000056 CN1C(=O)C2C=CC(C(O)c3ccc(cc3)[N+](=O)[O-])N(C2C1=O)N4CCCCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 C19 compound treatment -0.059 -0.0379 -0.09 0.667 0.676 1.86 -0.048 -0.0128626943005181 -0.0264988566462592 1.0056 0.5407 3093202 BCB01_000057 COc1ccc(cc1)C(O)C2C=CC3C(N2Nc4ccccc4)C(=O)N(C)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 C20 compound treatment -0.125 -0.104 -0.24 0.313 0.322 0.88 -0.263 -0.227862694300518 -0.469427378916763 0.0986 0.0957 3000696 BCB01_000058 COc1ccc(cc1)C(O)C2C=CC3C(N2N4CCCCC4)C(=O)N(C)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 C21 compound treatment -0.125 -0.104 -0.24 -0.038 -0.0291 -0.08 0.412 0.447137305699482 0.921162167746447 0.3446 0.3604 3093203 BCB01_000059 COc1cc(cc(OC)c1OC)C(O)C2C=CC3C(N2Nc4ccccc4)C(=O)N(C)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 C22 compound treatment 0.0 0.0211 0.05 -0.071 -0.0621 -0.17 0.053 0.0881373056994819 0.181574542187792 0.0351 0.1381 3093204 BCB01_000060 CN1C(=O)C2C=CC(C(O)C#Cc3ccccc3)N(C2C1=O)N4CCCCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 C23 mock treatment 0.0 0.0211 0.05 0.038 0.0469 0.13 0.095 0.130137305699482 0.268100113980169 0.2579 0.8551 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 C24 mock treatment -0.053 -0.0319 -0.08 -0.2 -0.191 -0.52 0.238 0.273137305699482 0.562699084606597 -0.0215 -0.0278 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 D01 mock treatment 0.65 0.671 1.58 0.15 0.159 0.44 0.217 0.252137305699482 0.519436298710409 1.4636 0.8517 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 D02 mock treatment 0.111 0.132 0.31 0.258 0.267 0.73 -0.034 0.00113730569948189 0.00234300061786669 0.6043 0.7585 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 D03 compound treatment -0.125 -0.104 -0.24 0.172 0.181 0.5 -0.114 -0.0788626943005181 -0.162467612319995 0.0522 0.0903 3000697 BCB01_000061 CC(C)c1ccc(NN2C3C(C=CC2C(O)c4cccc(O)c4)C(=O)N(C3=O)c5ccccc5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 D04 compound treatment 0.364 0.385 0.91 -0.108 -0.0991 -0.27 -0.056 -0.0208626943005181 -0.0429799179400454 0.3411 0.3602 3093205 BCB01_000062 COc1cc(OC)c(cc1Br)C(O)C2C=CC3C(N2Nc4ccc(Cl)cc4Cl)C(=O)NC3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 D05 compound treatment 0.036 0.0571 0.13 0.056 0.0649 0.18 -0.145 -0.109862694300518 -0.226331724833417 0.0499 0.157 3093206 BCB01_000063 CC(C)c1ccc(NN2C3C(C=CC2C(O)c4ccc(cc4)B(O)O)C(=O)N(C3=O)c5ccccc5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 D06 compound treatment 0.391 0.412 0.97 -0.324 -0.315 -0.87 0.042 0.0771373056994819 0.158913082908836 0.1517 0.1158 3000698 BCB01_000064 OC(C1C=CC2C(N1Nc3ccc(Cl)cc3Cl)C(=O)NC2=O)c4ccccn4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 D07 compound treatment 0.478 0.499 1.17 0.034 0.0429 0.12 -0.182 -0.146862694300518 -0.302556633317178 0.5713 0.469 3093207 BCB01_000065 CC(C)c1ccc(NN2C3C(C=CC2C(O)c4cn(C(=O)C)c5ccccc45)C(=O)N(C3=O)c6ccccc6)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 D08 compound treatment 0.15 0.171 0.4 -0.154 -0.145 -0.4 -0.043 -0.0078626943005181 -0.0161981933376428 -0.0071 -0.0125 3000792 BCB01_000066 CCOc1cc(ccc1O)C(O)C2C=CC3C(N2Nc4ccc(Cl)cc4Cl)C(=O)NC3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 D09 compound treatment 0.053 0.0741 0.17 0.31 0.319 0.88 0.409 0.444137305699482 0.914981769761277 1.1349 0.8874 3000794 BCB01_000067 CC(C)c1ccc(NN2C3C(C=CC2C(O)C(C)c4ccccc4)C(=O)N(C3=O)c5ccccc5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 D10 compound treatment -0.059 -0.0379 -0.09 -0.068 -0.0591 -0.16 0.36 0.395137305699482 0.814035269336837 0.3248 0.3891 3000796 BCB01_000068 OC(C1C=CC2C(N1Nc3ccc(Cl)cc3Cl)C(=O)NC2=O)c4cc(cc(c4)C(F)(F)F)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 D11 compound treatment 0.235 0.256 0.6 -0.105 -0.0961 -0.26 -0.08 -0.0448626943005181 -0.0924231018214039 0.1421 0.2139 3000797 BCB01_000069 CC(C)c1ccc(NN2C3C(C=CC2C(O)CC(C)c4ccc(C)o4)C(=O)N(C3=O)c5ccccc5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 D12 compound treatment 0.0 0.0211 0.05 0.172 0.181 0.5 0.034 0.0691373056994819 0.142432021615049 0.398 0.766 3093208 BCB01_000070 OC(C1C=CC2C(N1Nc3ccc(Cl)cc3Cl)C(=O)NC2=O)c4c(F)cccc4Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 D13 compound treatment -0.027 -0.00588 -0.01 0.565 0.574 1.58 0.565 0.600137305699482 1.23636246499011 1.6163 0.8066 3093209 BCB01_000071 CC(C)c1ccc(NN2C3C(C=CC2C(O)c4cccs4)C(=O)N(C3=O)c5ccccc5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 D14 compound treatment 0.214 0.235 0.55 0.474 0.483 1.33 0.667 0.702137305699482 1.44649599648588 1.9206 0.9417 3000798 BCB01_000072 OC(C1C=CC2C(N1Nc3ccc(Cl)cc3Cl)C(=O)NC2=O)c4ccc(s4)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 D15 compound treatment 0.44 0.461 1.08 0.152 0.161 0.44 -0.26 -0.224862694300518 -0.463246980931593 0.6142 0.4875 3093210 BCB01_000073 CC(C)c1ccc(NN2C3C(C=CC2C(O)Cc4ccccc4)C(=O)N(C3=O)c5ccccc5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 D16 compound treatment 0.318 0.339 0.8 0.943 0.952 2.62 0.067 0.102137305699482 0.210416399451917 2.0922 0.7628 3000800 BCB01_000074 Cn1cccc1C(O)C2C=CC3C(N2Nc4ccc(Cl)cc4Cl)C(=O)NC3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 D17 compound treatment 0.074 0.0951 0.22 -0.087 -0.0781 -0.21 -0.071 -0.0358626943005181 -0.0738819078658945 -0.0373 -0.1171 3093211 BCB01_000075 CC(C)c1ccc(NN2C3C(C=CC2C(O)c4ccc(C#N)cc4)C(=O)N(C3=O)c5ccccc5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 D18 compound treatment -0.237 -0.216 -0.51 0.2 0.209 0.57 0.042 0.0771373056994819 0.158913082908836 0.13 0.1661 3000876 BCB01_000076 Cc1cc(C)c(C(O)C2C=CC3C(N2Nc4ccc(Cl)cc4Cl)C(=O)NC3=O)c(C)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 D19 compound treatment 0.167 0.188 0.44 0.0 0.00894 0.02 0.182 0.217137305699482 0.447331655550094 0.528 0.8384 3000877 BCB01_000077 CC(C)c1ccc(NN2C3C(C=CC2C(O)c4ccc5OCOc5c4)C(=O)N(C3=O)c6ccccc6)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 D20 compound treatment 0.048 0.0691 0.16 0.077 0.0859 0.24 0.091 0.126137305699482 0.259859583333276 0.3802 0.9827 3000878 BCB01_000078 Cc1ccccc1C(O)C2C=CC3C(N2Nc4ccc(Cl)cc4Cl)C(=O)NC3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 D21 compound treatment -0.059 -0.0379 -0.09 0.241 0.25 0.69 -0.04 -0.0048626943005181 -0.010017795352473 0.3393 0.4899 3000880 BCB01_000079 CC(C)c1ccc(NN2C3C(C=CC2C(O)C4=C[C@H]5C[C@@H](C4)C5(C)C)C(=O)N(C3=O)c6ccccc6)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 D22 compound treatment -0.05 -0.0289 -0.07 -0.07 -0.0611 -0.17 -0.083 -0.0478626943005181 -0.0986034998065738 -0.193 -0.9364 3093212 BCB01_000080 OC(/C=C/c1ccc(cc1)[N+](=O)[O-])C2C=CC3C(N2Nc4ccc(Cl)cc4Cl)C(=O)NC3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 D23 mock treatment 0.0 0.0211 0.05 -0.115 -0.106 -0.29 -0.042 -0.00686269430051811 -0.0141380606759195 -0.1477 -0.4992 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 D24 mock treatment 0.19 0.211 0.5 0.143 0.152 0.42 0.111 0.146137305699482 0.301062236567742 0.7016 0.9809 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 E01 mock treatment 0.0 0.0211 0.05 0.053 0.0619 0.17 -0.077 -0.0418626943005181 -0.0862427038362341 0.0772 0.3913 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 E02 mock treatment -0.211 -0.19 -0.45 0.118 0.127 0.35 -0.233 -0.197862694300518 -0.407623399065065 -0.2919 -0.4181 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 E03 compound treatment -0.056 -0.0349 -0.08 -0.05 -0.0411 -0.11 -0.04 -0.0048626943005181 -0.010017795352473 -0.1183 -0.8458 3000882 BCB01_000081 CN1C(=O)C2C=CC(C(O)C#Cc3ccccc3)N(Nc4ccccc4)C2C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 E04 compound treatment -0.325 -0.304 -0.71 0.0 0.00894 0.02 0.091 0.126137305699482 0.259859583333276 -0.2485 -0.3265 3093213 BCB01_000082 CN1C(=O)C2C=CC(C(O)C3CCCCC3)N(C2C1=O)N4CCCCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 E05 compound treatment -0.292 -0.271 -0.64 -0.41 -0.401 -1.1 0.412 0.447137305699482 0.921162167746447 -0.4723 -0.3006 3093214 BCB01_000083 CN1C(=O)C2C=CC(C(O)C3=CC[C@H](CC3)C(=C)C)N(Nc4ccccc4)C2C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 E06 compound treatment -0.129 -0.108 -0.25 -0.048 -0.0391 -0.11 -0.256 -0.220862694300518 -0.4550064502847 -0.4712 -0.8858 3000884 BCB01_000084 CN1C(=O)C2C=CC(C(O)C3CCC(CC3)C(=C)C)N(C2C1=O)N4CCCCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 E07 compound treatment 0.0 0.0211 0.05 -0.048 -0.0391 -0.11 -0.109 -0.0738626943005181 -0.152166949011379 -0.1211 -0.6286 3093215 BCB01_000085 CN1C(=O)C2C=CC(C(O)c3ccco3)N(Nc4ccccc4)C2C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 E08 compound treatment -0.15 -0.129 -0.3 -0.095 -0.0861 -0.24 0.081 0.116137305699482 0.239258256716043 -0.1734 -0.383 3093216 BCB01_000086 CCCCC(O)C1C=CC2C(N1N3CCCCC3)C(=O)N(C)C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 E09 compound treatment 0.021 0.0421 0.1 0.182 0.191 0.52 -0.17 -0.134862694300518 -0.277835041376499 0.1997 0.3318 3000885 BCB01_000087 CCCCC(O)C1C=CC2C(N1Nc3ccccc3)C(=O)N(C)C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 E10 compound treatment 0.067 0.0881 0.21 -0.125 -0.116 -0.32 0.118 0.153137305699482 0.315483165199804 0.1177 0.2382 3093283 BCB01_000088 CCCCCCCCCCC(O)C1C=CC2C(N1N3CCCCC3)C(=O)N(C)C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 E11 compound treatment 0.0 0.0211 0.05 -0.143 -0.134 -0.37 -0.192 -0.156862694300518 -0.323157959934411 -0.3706 -0.7524 3093284 BCB01_000089 CCCCCCCCCCC(O)C1C=CC2C(N1Nc3ccccc3)C(=O)N(C)C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 E12 compound treatment -0.1 -0.0789 -0.19 -0.148 -0.139 -0.38 0.053 0.0881373056994819 0.181574542187792 -0.2229 -0.4825 3000886 BCB01_000090 CN1C(=O)C2C=CC(C(O)c3ccc(F)cc3)N(C2C1=O)N4CCCCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 E13 compound treatment -0.25 -0.229 -0.54 -0.056 -0.0471 -0.13 -0.042 -0.00686269430051811 -0.0141380606759195 -0.3937 -0.7107 3093285 BCB01_000091 CN1C(=O)C2C=CC(C(O)c3ccc(F)cc3)N(Nc4ccccc4)C2C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 E14 compound treatment -0.051 -0.0299 -0.07 -0.01 -0.00106 0.0 0.103 0.138137305699482 0.284581175273955 0.122 0.4163 3093286 BCB01_000092 COc1ccc(C(O)C2C=CC3C(N2N4CCCCC4)C(=O)N(C)C3=O)c5ccccc15 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 E15 compound treatment 0.043 0.0641 0.15 0.059 0.0679 0.19 0.125 0.160137305699482 0.329904093831867 0.3853 0.9445 3000889 BCB01_000093 CC(=C)[C@H]1CCC(=CC1)C(O)C2C=CC3C(N2Nc4ccccc4F)C(=O)N(C3=O)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 E16 compound treatment -0.364 -0.343 -0.81 0.103 0.112 0.31 -0.133 -0.0978626943005181 -0.201610132892737 -0.4045 -0.4563 3093287 BCB01_000094 COc1cc(Br)cc(C(O)C2C=CC3C(N2N4CCCCC4)C(=O)N(C)C3=O)c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 E17 compound treatment 0.407 0.428 1.01 0.027 0.0359 0.1 0.157 0.192137305699482 0.395828339007012 0.867 0.7979 3093288 BCB01_000095 COc1ccc(cc1OCc2ccccc2)C(O)C3C=CC4C(N3Nc5ccccc5)C(=O)N(C)C4=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 E18 compound treatment 0.071 0.0921 0.22 0.087 0.0959 0.26 -0.143 -0.107862694300518 -0.22221145950997 0.149 0.3659 3000890 BCB01_000096 COc1ccc(cc1OCc2ccccc2)C(O)C3C=CC4C(N3N5CCCCC5)C(=O)N(C)C4=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 E19 compound treatment -0.111 -0.0899 -0.21 -0.333 -0.324 -0.89 -0.154 -0.118862694300518 -0.244872918788926 -0.7775 -0.8207 3093289 BCB01_000097 CN1C(=O)C2C=CC(C(O)c3ccccn3)N(Nc4ccccc4)C2C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 E20 compound treatment -0.316 -0.295 -0.69 0.227 0.236 0.65 0.958 0.993137305699482 2.04599460104735 1.155 0.5121 3093290 BCB01_000098 CCOc1cc(ccc1O)C(O)C2C=CC3C(N2N4CCCCC4)C(=O)N(C)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 E21 compound treatment 0.952 0.973 2.29 0.095 0.104 0.29 -0.222 -0.186862694300518 -0.384961939786109 1.2643 0.5406 3000891 BCB01_000099 CCOc1cc(ccc1O)C(O)C2C=CC3C(N2Nc4ccccc4)C(=O)N(C)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 E22 compound treatment 0.125 0.146 0.34 -0.233 -0.224 -0.62 0.05 0.0851373056994819 0.175394144202622 -0.0557 -0.0767 3093291 BCB01_000100 CN1C(=O)C2C=CC(C(O)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)N(C2C1=O)N4CCCCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 E23 mock treatment -0.133 -0.112 -0.26 0.143 0.152 0.42 -0.318 -0.282862694300518 -0.582734675311543 -0.2474 -0.3239 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 E24 mock treatment 0.0 0.0211 0.05 0.033 0.0419 0.12 0.0 0.0351373056994819 0.072387511116458 0.137 0.9457 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 F01 mock treatment -0.345 -0.324 -0.76 0.0 0.00894 0.02 0.071 0.106137305699482 0.21865693009881 -0.2995 -0.3776 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 F02 mock treatment -0.13 -0.109 -0.26 0.059 0.0679 0.19 -0.048 -0.0128626943005181 -0.0264988566462592 -0.0554 -0.1742 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 F03 compound treatment 0.043 0.0641 0.15 0.056 0.0649 0.18 0.3 0.335137305699482 0.69042730963344 0.5887 0.8077 3093292 BCB01_000101 CC(C)c1ccc(NN2C3C(C=CC2C(O)/C=C(\C)/CCC=C(C)C)C(=O)N(C3=O)c4ccccc4)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 F04 compound treatment -0.229 -0.208 -0.49 0.2 0.209 0.57 -0.2 -0.164862694300518 -0.339639021228197 -0.147 -0.1777 3000892 BCB01_000102 OC(C(c1ccccc1)c2ccccc2)C3C=CC4C(N3Nc5ccc(Cl)cc5Cl)C(=O)NC4=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 F05 compound treatment -0.633 -0.612 -1.44 0.0 0.00894 0.02 0.1 0.135137305699482 0.278400777288785 -0.6561 -0.4475 3093293 BCB01_000103 CN1C(=O)C2C=CC(C(O)c3ccccc3)N(NC(=O)OC(C)(C)C)C2C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 F06 compound treatment 0.44 0.461 1.08 0.368 0.377 1.04 0.0 0.0351373056994819 0.072387511116458 1.2661 0.8432 3000894 BCB01_000104 OC(C1C=CC2C(N1Nc3ccc(Cl)cc3Cl)C(=O)NC2=O)c4cccc5ccccc45 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 F07 compound treatment -0.125 -0.104 -0.24 -0.04 -0.0311 -0.09 0.083 0.118137305699482 0.24337852203949 -0.0498 -0.1403 3093294 BCB01_000105 CN1C(=O)C2C=CC(C(O)c3ccc(I)cc3)N(NC(=O)OC(C)(C)C)C2C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 F08 compound treatment -0.2 -0.179 -0.42 -0.12 -0.111 -0.31 0.0 0.0351373056994819 0.072387511116458 -0.3773 -0.719 3093295 BCB01_000106 C/C=C/C(O)C1C=CC2C(N1Nc3ccc(Cl)cc3Cl)C(=O)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 F09 compound treatment 0.056 0.0771 0.18 0.391 0.4 1.1 -0.17 -0.134862694300518 -0.277835041376499 0.5788 0.5042 3000896 BCB01_000107 COc1cc(cc(OC)c1OC)C(O)C2C=CC3C(N2NC(=O)OC(C)(C)C)C(=O)N(C)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 F10 compound treatment 0.067 0.0881 0.21 -0.095 -0.0861 -0.24 0.235 0.270137305699482 0.556518686621428 0.3045 0.4763 3093296 BCB01_000108 CCC(CC)C(O)C1C=CC2C(N1Nc3ccc(Cl)cc3Cl)C(=O)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 F11 compound treatment 0.2 0.221 0.52 0.0 0.00894 0.02 0.15 0.185137305699482 0.381407410374949 0.5347 0.8284 3093297 BCB01_000109 CN1C(=O)C2C=CC(C(O)c3ccc(cc3)C(=O)C)N(NC(=O)OC(C)(C)C)C2C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 F12 compound treatment 0.059 0.0801 0.19 -0.385 -0.376 -1.03 0.095 0.130137305699482 0.268100113980169 -0.333 -0.3072 3000898 BCB01_000110 CC(C)C(O)C1C=CC2C(N1Nc3ccc(Cl)cc3Cl)C(=O)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 F13 compound treatment -0.296 -0.275 -0.65 0.125 0.134 0.37 0.304 0.339137305699482 0.698667840280333 0.2425 0.2376 3000979 BCB01_000111 CCCCCCCCCCC(O)C1C=CC2C(N1NC(=O)OC(C)(C)C)C(=O)N(C)C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 F14 compound treatment -0.16 -0.139 -0.33 0.059 0.0679 0.19 0.063 0.0981373056994819 0.202175868805024 0.0359 0.084 3000980 BCB01_000112 OC(C1C=CC2C(N1Nc3ccc(Cl)cc3Cl)C(=O)NC2=O)c4cccc(O)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 F15 compound treatment -0.179 -0.158 -0.37 0.059 0.0679 0.19 0.156 0.191137305699482 0.393768206345289 0.1207 0.2108 3000981 BCB01_000113 CN1C(=O)C2C=CC(C(O)c3ccc(F)cc3)N(NC(=O)OC(C)(C)C)C2C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 F16 compound treatment -0.114 -0.0929 -0.22 0.095 0.104 0.29 -0.034 0.00113730569948189 0.00234300061786669 0.0401 0.1115 3000982 BCB01_000114 OB(O)c1ccc(cc1)C(O)C2C=CC3C(N2Nc4ccc(Cl)cc4Cl)C(=O)NC3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 F17 compound treatment -0.578 -0.557 -1.31 0.048 0.0569 0.16 0.091 0.126137305699482 0.259859583333276 -0.516 -0.3837 3000984 BCB01_000115 COc1ccc(C(O)C2C=CC3C(N2NC(=O)OC(C)(C)C)C(=O)N(C)C3=O)c4ccccc14 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 F18 compound treatment 0.038 0.0591 0.14 0.19 0.199 0.55 -0.103 -0.0678626943005181 -0.139806153041039 0.3152 0.5424 3093298 BCB01_000116 Cc1cc(C)c(C(O)C2C=CC3C(N2Nc4ccccc4F)C(=O)N(C3=O)c5ccccc5)c(C)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 F19 compound treatment 0.313 0.334 0.79 0.0 0.00894 0.02 1.125 1.16013730569948 2.25505775967114 1.7699 0.7411 3093299 BCB01_000117 COc1cc(OC)c(cc1Br)C(O)C2C=CC3C(N2NC(=O)OC(C)(C)C)C(=O)N(C)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 F20 compound treatment -0.133 -0.112 -0.26 -0.16 -0.151 -0.42 0.136 0.171137305699482 0.352565553110823 -0.188 -0.3109 3000987 BCB01_000118 CC(=O)N1CC(C(O)C2C=CC3C(N2Nc4ccc(Cl)cc4Cl)C(=O)NC3=O)c5ccccc15 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 F21 compound treatment -0.125 -0.104 -0.24 0.045 0.0539 0.15 -0.129 -0.0938626943005181 -0.193369602245844 -0.1672 -0.4844 3093300 BCB01_000119 CCOc1cc(ccc1O)C(O)C2C=CC3C(N2Nc4ccccc4F)C(=O)N(C3=O)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 F22 compound treatment 0.0 0.0211 0.05 0.19 0.199 0.55 0.176 0.211137305699482 0.434970859579754 0.5954 0.8502 3093301 BCB01_000120 OC(C1C=CC2C(N1Nc3ccc(Cl)cc3Cl)C(=O)NC2=O)c4cccs4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 F23 mock treatment 0.0 0.0211 0.05 -0.273 -0.264 -0.73 0.158 0.193137305699482 0.397888471668735 -0.1605 -0.1936 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 F24 mock treatment -0.286 -0.265 -0.62 -0.2 -0.191 -0.52 -0.077 -0.0418626943005181 -0.0862427038362341 -0.7126 -0.8698 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 G01 mock treatment -0.2 -0.179 -0.42 0.059 0.0679 0.19 0.0 0.0351373056994819 0.072387511116458 -0.0934 -0.2004 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 G02 mock treatment 1.045 1.07 2.46 0.105 0.114 0.31 0.375 0.410137305699482 0.844937259262686 2.086 0.7977 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 G03 compound treatment -0.3 -0.279 -0.66 -0.048 -0.0391 -0.11 -0.208 -0.172862694300518 -0.356120082521983 -0.6463 -0.857 3000990 BCB01_000121 CN1C(=O)C2C=CC(C(O)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)N(Nc4ccccc4)C2C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 G04 compound treatment 0.273 0.294 0.69 -0.206 -0.197 -0.54 -0.044 -0.0088626943005181 -0.0182583259993661 0.0763 0.0868 3093302 BCB01_000122 OC(C1C=CC2C(N1Nc3ccccc3F)C(=O)N(C2=O)c4ccccc4)c5ccc(F)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 G05 compound treatment 0.038 0.0591 0.14 -0.107 -0.0981 -0.27 0.0 0.0351373056994819 0.072387511116458 -0.0335 -0.1074 3093303 BCB01_000123 CN1C(=O)C2C=CC(C(O)c3c(F)cccc3Cl)N(Nc4ccccc4)C2C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 G06 compound treatment 0.091 0.112 0.26 0.154 0.163 0.45 0.263 0.298137305699482 0.614202401149679 0.7654 0.9513 3000991 BCB01_000124 CN1C(=O)C2C=CC(C(O)c3c(C)cc(C)cc3C)N(C2C1=O)N4CCCCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 G07 compound treatment 0.214 0.235 0.55 0.16 0.169 0.46 0.273 0.308137305699482 0.634803727766912 0.9539 0.9921 3093304 BCB01_000125 CN1C(=O)C2C=CC(C(O)c3ccc(s3)c4ccccc4)N(Nc5ccccc5)C2C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 G08 compound treatment -0.125 -0.104 -0.24 -0.192 -0.183 -0.5 0.091 0.126137305699482 0.259859583333276 -0.2815 -0.4564 3000992 BCB01_000126 CN1C(=O)C2C=CC(C(O)c3ccccc3C)N(C2C1=O)N4CCCCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 G09 compound treatment -0.083 -0.0619 -0.15 0.036 0.0449 0.12 0.0 0.0351373056994819 0.072387511116458 0.029 0.1423 3093373 BCB01_000127 CN1C(=O)C2C=CC(C(O)c3c(C)cc(C)cc3C)N(Nc4ccccc4)C2C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 G10 compound treatment 0.063 0.0841 0.2 -0.094 -0.0851 -0.23 0.05 0.0851373056994819 0.175394144202622 0.0806 0.2283 3093374 BCB01_000128 CN1C(=O)C2C=CC(C(O)/C=C/c3ccc(cc3)[N+](=O)[O-])N(C2C1=O)N4CCCCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 G11 compound treatment 0.313 0.334 0.79 -0.056 -0.0471 -0.13 0.227 0.262137305699482 0.540037625327641 0.6909 0.718 3000993 BCB01_000129 CN1C(=O)C2C=CC(C(O)c3ccccc3C)N(Nc4ccccc4)C2C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 G12 compound treatment 0.111 0.132 0.31 -0.212 -0.203 -0.56 0.227 0.262137305699482 0.540037625327641 0.1691 0.2022 3093375 BCB01_000130 CN1C(=O)C2C=CC(C(O)c3cccc4ccccc34)N(C2C1=O)N5CCCCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 G13 compound treatment -0.136 -0.115 -0.27 0.105 0.114 0.31 0.19 0.225137305699482 0.46381271684388 0.2925 0.4707 3093376 BCB01_000131 CN1C(=O)C2C=CC(C(O)/C=C/c3ccc(cc3)[N+](=O)[O-])N(Nc4ccccc4)C2C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 G14 compound treatment -0.292 -0.271 -0.64 0.0 0.00894 0.02 -0.321 -0.285862694300518 -0.588915073296713 -0.6937 -0.7992 3000994 BCB01_000132 C/C=C/C(O)C1C=CC2C(N1N3CCCCC3)C(=O)N(C)C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 G15 compound treatment -0.045 -0.0239 -0.06 -0.043 -0.0341 -0.09 -0.038 -0.0028626943005181 -0.00589753002902641 -0.0899 -0.8222 3093377 BCB01_000133 CN1C(=O)C2C=CC(C(O)C(c3ccccc3)c4ccccc4)N(Nc5ccccc5)C2C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 G16 compound treatment 0.367 0.388 0.91 -0.054 -0.0451 -0.12 -0.123 -0.0878626943005181 -0.181008806275505 0.3512 0.374 3000995 BCB01_000134 CCC(CC)C(O)C1C=CC2C(N1N3CCCCC3)C(=O)N(C)C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 G17 compound treatment -0.163 -0.142 -0.33 -0.08 -0.0711 -0.2 -0.033 0.0021373056994819 0.00440313327958996 -0.3029 -0.7832 3093378 BCB01_000135 OC(C1C=CC2C(N1Nc3ccccc3F)C(=O)N(C2=O)c4ccccc4)c5ccco5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 G18 compound treatment 0.083 0.104 0.24 -0.143 -0.134 -0.37 0.167 0.202137305699482 0.416429665624245 0.1692 0.2785 3000996 BCB01_000136 CC(C)C(O)C1C=CC2C(N1N3CCCCC3)C(=O)N(C)C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 G19 compound treatment 0.133 0.154 0.36 0.033 0.0419 0.12 -0.4 -0.364862694300518 -0.751665553572852 -0.1581 -0.1877 3093379 BCB01_000137 CCC(CC)C(O)C1C=CC2C(N1Nc3ccccc3)C(=O)N(C)C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 G20 compound treatment -0.062 -0.0409 -0.1 0.077 0.0859 0.24 0.158 0.193137305699482 0.397888471668735 0.3105 0.6571 3093380 BCB01_000138 CN(C)c1ccc(cc1)C(O)C2C=CC3C(N2Nc4ccc(cc4[N+](=O)[O-])[N+](=O)[O-])C(=O)N(C)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 G21 compound treatment 0.0 0.0211 0.05 0.258 0.267 0.73 -0.111 -0.0758626943005181 -0.156287214334825 0.3619 0.4815 3000997 BCB01_000139 CC(C)C(O)C1C=CC2C(N1Nc3ccccc3)C(=O)N(C)C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 G22 compound treatment 0.188 0.209 0.49 -0.154 -0.145 -0.4 0.095 0.130137305699482 0.268100113980169 0.2087 0.3035 3093381 BCB01_000140 COc1ccc(C(O)C2C=CC3C(N2Nc4ccccc4F)C(=O)N(C3=O)c5ccccc5)c6ccccc16 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 G23 mock treatment -0.067 -0.0459 -0.11 -0.098 -0.0891 -0.24 -0.091 -0.0558626943005181 -0.11508456110036 -0.27 -0.9275 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 G24 mock treatment 0.0 0.0211 0.05 -0.037 -0.0281 -0.08 -0.045 -0.0098626943005181 -0.0203184586610893 -0.0276 -0.2934 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 H01 mock treatment 0.122 0.143 0.34 0.542 0.551 1.51 0.16 0.195137305699482 0.402008736992182 1.3005 0.8118 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 H02 mock treatment -0.067 -0.0459 -0.11 -0.143 -0.134 -0.37 0.037 0.0721373056994819 0.148612419600219 -0.1892 -0.4596 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 H03 compound treatment -0.043 -0.0219 -0.05 -0.086 -0.0771 -0.21 -0.217 -0.181862694300518 -0.374661276477493 -0.3683 -0.8497 3000998 BCB01_000141 CN1C(=O)C2C=CC(C(O)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)N(NC(=O)OC(C)(C)C)C2C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 H04 compound treatment -0.111 -0.0899 -0.21 0.222 0.231 0.63 0.179 0.214137305699482 0.441151257564924 0.499 0.6228 3093382 BCB01_000142 OC(Cc1ccccc1)C2C=CC3C(N2Nc4ccc(Cl)cc4Cl)C(=O)NC3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 H05 compound treatment 0.214 0.235 0.55 0.404 0.413 1.13 0.022 0.0571373056994819 0.11771042967437 1.0424 0.8222 3093383 BCB01_000143 CN1C(=O)C2C=CC(C(O)c3c(F)cccc3Cl)N(NC(=O)OC(C)(C)C)C2C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 H06 compound treatment -0.542 -0.521 -1.23 -0.029 -0.0201 -0.06 -0.091 -0.0558626943005181 -0.11508456110036 -0.8057 -0.654 3000999 BCB01_000144 OC(C1C=CC2C(N1Nc3ccc(Cl)cc3Cl)C(=O)NC2=O)c4ccc(C#N)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 H07 compound treatment 0.227 0.248 0.58 0.065 0.0739 0.2 -0.2 -0.164862694300518 -0.339639021228197 0.2582 0.3661 3093384 BCB01_000145 CN1C(=O)C2C=CC(C(O)c3ccc(s3)c4ccccc4)N(NC(=O)OC(C)(C)C)C2C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 H08 compound treatment 0.4 0.421 0.99 -0.059 -0.0501 -0.14 0.5 0.535137305699482 1.1024538419781 1.1291 0.7585 3093385 BCB01_000146 OC(C1C=CC2C(N1Nc3ccc(Cl)cc3Cl)C(=O)NC2=O)c4ccc5OCOc5c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 H09 compound treatment 0.0 0.0211 0.05 0.257 0.266 0.73 0.318 0.353137305699482 0.727509697544459 0.8706 0.8433 3001000 BCB01_000147 CN1C(=O)C2C=CC(C(O)C(c3ccccc3)c4ccccc4)N(NC(=O)OC(C)(C)C)C2C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 H10 compound treatment -0.053 -0.0319 -0.08 0.073 0.0819 0.23 -0.226 -0.190862694300518 -0.393202470433002 -0.1403 -0.3055 3001068 BCB01_000148 CC1(C)[C@H]2CC1C=C(C2)C(O)C3C=CC4C(N3Nc5ccc(Cl)cc5Cl)C(=O)NC4=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 H11 compound treatment 0.294 0.315 0.74 0.098 0.107 0.29 0.083 0.118137305699482 0.24337852203949 0.7382 0.8854 3001069 BCB01_000149 CN1C(=O)C2C=CC(C(O)c3cccc4ccccc34)N(NC(=O)OC(C)(C)C)C2C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 H12 compound treatment 0.368 0.389 0.92 0.069 0.0779 0.21 0.269 0.304137305699482 0.626563197120019 1.0139 0.8974 3001070 BCB01_000150 OC(CCc1ccccc1)C2C=CC3C(N2Nc4ccc(Cl)cc4Cl)C(=O)NC3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 H13 compound treatment -0.043 -0.0219 -0.05 -0.261 -0.252 -0.69 0.12 0.155137305699482 0.319603430523251 -0.2451 -0.3205 3001072 BCB01_000151 C/C=C/C(O)C1C=CC2C(N1NC(=O)OC(C)(C)C)C(=O)N(C)C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 H14 compound treatment 0.042 0.0631 0.15 -0.394 -0.385 -1.06 0.069 0.104137305699482 0.214536664775364 -0.4013 -0.3682 3093386 BCB01_000152 CC(=CCC/C(=C/C(O)C1C=CC2C(N1Nc3ccc(Cl)cc3Cl)C(=O)NC2=O)/C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 H15 compound treatment -0.29 -0.269 -0.63 -0.212 -0.203 -0.56 -0.216 -0.180862694300518 -0.372601143815769 -0.9024 -0.9787 3001073 BCB01_000153 CN1C(=O)C2C=CC(C(O)C3CCC=CC3)N(NC(=O)OC(C)(C)C)C2C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 H16 compound treatment -0.074 -0.0529 -0.12 0.59 0.599 1.65 0.023 0.0581373056994819 0.119770562336093 0.9475 0.5726 3093387 BCB01_000154 Cc1ccccc1C(O)C2C=CC3C(N2Nc4ccccc4F)C(=O)N(C3=O)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 H17 compound treatment 0.407 0.428 1.01 -0.035 -0.0261 -0.07 0.0 0.0351373056994819 0.072387511116458 0.5819 0.5749 3093388 BCB01_000155 COC(=O)c1ccc(o1)C(O)C2C=CC3C(N2NC(=O)OC(C)(C)C)C(=O)N(C)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 H18 compound treatment -0.714 -0.693 -1.63 -0.129 -0.12 -0.33 0.167 0.202137305699482 0.416429665624245 -0.8911 -0.5198 3001076 BCB01_000156 OC(C1C=CC2C(N1Nc3ccccn3)C(=O)NC2=O)c4ccc(I)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 H19 compound treatment 0.136 0.157 0.37 0.069 0.0779 0.21 0.25 0.285137305699482 0.587420676547277 0.6762 0.931 3093389 BCB01_000157 CC(C(O)C1C=CC2C(N1NC(=O)OC(C)(C)C)C(=O)N(C)C2=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 H20 compound treatment 0.143 0.164 0.39 0.242 0.251 0.69 -0.269 -0.233862694300518 -0.481788174887103 0.3428 0.3704 3093390 BCB01_000158 OC(C1C=CC2C(N1Nc3ccccn3)C(=O)NC2=O)c4ccc(cc4)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 H21 compound treatment -0.222 -0.201 -0.47 -0.172 -0.163 -0.45 -0.067 -0.0318626943005181 -0.0656413772190014 -0.5694 -0.87 3001078 BCB01_000159 CC(CC(O)C1C=CC2C(N1NC(=O)OC(C)(C)C)C(=O)N(C)C2=O)c3ccc(C)o3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 H22 compound treatment 0.059 0.0801 0.19 0.0 0.00894 0.02 0.033 0.0681373056994819 0.140371888953326 0.204 0.8636 3093391 BCB01_000160 COc1ccc(cc1)C(O)C2C=CC3C(N2Nc4ccccn4)C(=O)NC3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 H23 mock treatment -0.176 -0.155 -0.36 0.027 0.0359 0.1 -0.038 -0.0028626943005181 -0.00589753002902641 -0.1567 -0.4152 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 H24 mock treatment -0.083 -0.0619 -0.15 0.034 0.0429 0.12 0.121 0.156137305699482 0.321663563184974 0.1698 0.4561 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 I01 mock treatment 0.025 0.0461 0.11 0.167 0.176 0.48 0.167 0.202137305699482 0.416429665624245 0.5822 0.8995 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 I02 mock treatment 0.205 0.226 0.53 0.056 0.0649 0.18 0.333 0.368137305699482 0.758411687470308 0.848 0.8989 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 I03 compound treatment -0.19 -0.169 -0.4 -0.125 -0.116 -0.32 0.115 0.150137305699482 0.309302767214635 -0.2349 -0.3942 3001079 BCB01_000161 CN1C(=O)C2C=CC(C(O)c3cccc(O)c3)N(Nc4ccccc4)C2C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 I04 compound treatment -0.265 -0.244 -0.57 0.094 0.103 0.28 -0.13 -0.0948626943005181 -0.195429734907568 -0.2808 -0.4198 3093392 BCB01_000162 CN1C(=O)C2C=CC(C(O)C3CCCCC3)N(Nc4ccc(cc4[N+](=O)[O-])[N+](=O)[O-])C2C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 I05 compound treatment -0.357 -0.336 -0.79 -0.233 -0.224 -0.62 -0.327 -0.291862694300518 -0.601275869267053 -1.1588 -0.9919 3093393 BCB01_000163 CN1C(=O)C2C=CC(C(O)C3CCC=CC3)N(Nc4ccccc4)C2C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 I06 compound treatment -0.25 -0.229 -0.54 -0.115 -0.106 -0.29 0.053 0.0881373056994819 0.181574542187792 -0.3743 -0.5861 3001081 BCB01_000164 CN1C(=O)C2C=CC(C(O)C3=CC[C@H](CC3)C(=C)C)N(Nc4ccc(cc4[N+](=O)[O-])[N+](=O)[O-])C2C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 I07 compound treatment -0.294 -0.273 -0.64 -0.238 -0.229 -0.63 0.0 0.0351373056994819 0.072387511116458 -0.6922 -0.7675 3093394 BCB01_000165 CN1C(=O)C2C=CC(C(O)c3cn(C(=O)C)c4ccccc34)N(Nc5ccccc5)C2C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 I08 compound treatment 0.0 0.0211 0.05 0.0 0.00894 0.02 -0.2 -0.164862694300518 -0.339639021228197 -0.1532 -0.4452 3093395 BCB01_000166 CCCCCCCCCCC(O)C1C=CC2C(N1Nc3ccc(cc3[N+](=O)[O-])[N+](=O)[O-])C(=O)N(C)C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 I09 compound treatment -0.224 -0.203 -0.48 0.0 0.00894 0.02 -0.032 0.0031373056994819 0.00646326594131324 -0.2576 -0.539 3001082 BCB01_000167 CCCCC(CC)C(O)C1C=CC2C(N1Nc3ccccc3)C(=O)N(C)C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 I10 compound treatment 0.063 0.0841 0.2 0.682 0.691 1.9 0.15 0.185137305699482 0.381407410374949 1.4306 0.7349 3093464 BCB01_000168 COc1ccc(cc1OCc2ccccc2)C(O)C3C=CC4C(N3Nc5ccc(cc5[N+](=O)[O-])[N+](=O)[O-])C(=O)N(C)C4=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 I11 compound treatment -0.062 -0.0409 -0.1 0.125 0.134 0.37 -0.377 -0.341862694300518 -0.704282502353216 -0.2497 -0.3119 3001083 BCB01_000169 CC(C(O)C1C=CC2C(N1Nc3ccccc3)C(=O)N(C)C2=O)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 I12 compound treatment -0.167 -0.146 -0.34 -0.043 -0.0341 -0.09 0.0 0.0351373056994819 0.072387511116458 -0.2104 -0.5795 3093465 BCB01_000170 CN1C(=O)C2C=CC(C(O)c3cccn3C)N(Nc4ccc(cc4[N+](=O)[O-])[N+](=O)[O-])C2C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 I13 compound treatment -0.235 -0.214 -0.5 0.333 0.342 0.94 -0.095 -0.0598626943005181 -0.123325091747253 0.1808 0.1685 3093466 BCB01_000171 CC(CC(O)C1C=CC2C(N1Nc3ccccc3)C(=O)N(C)C2=O)c4ccc(C)o4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 I14 compound treatment -0.096 -0.0749 -0.18 0.0 0.00894 0.02 0.0 0.0351373056994819 0.072387511116458 -0.0457 -0.2381 3001084 BCB01_000172 CN1C(=O)C2C=CC(C(O)c3ccccc3C)N(Nc4ccc(cc4[N+](=O)[O-])[N+](=O)[O-])C2C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 I15 compound treatment -0.148 -0.127 -0.3 0.063 0.0719 0.2 -0.04 -0.0048626943005181 -0.010017795352473 -0.064 -0.1786 3093467 BCB01_000173 CN1C(=O)C2C=CC(C(O)c3cccs3)N(Nc4ccccc4)C2C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 I16 compound treatment -0.15 -0.129 -0.3 0.086 0.0949 0.26 0.222 0.257137305699482 0.529736962019025 0.2814 0.424 3093468 BCB01_000174 COc1cc(OC)c(cc1Br)C(O)C2C=CC3C(N2Nc4ccccc4F)C(=O)N(C3=O)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 I17 compound treatment -0.108 -0.0869 -0.2 -0.069 -0.0601 -0.17 -0.224 -0.188862694300518 -0.389082205109555 -0.4379 -0.9328 3001085 BCB01_000175 CN1C(=O)C2C=CC(C(O)Cc3ccccc3)N(Nc4ccccc4)C2C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 I18 compound treatment -0.129 -0.108 -0.25 -0.048 -0.0391 -0.11 -0.273 -0.237862694300518 -0.490028705533996 -0.4914 -0.8741 3093469 BCB01_000176 C/C=C/C(O)C1C=CC2C(N1Nc3ccc(cc3[N+](=O)[O-])[N+](=O)[O-])C(=O)N(C)C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 I19 compound treatment -0.222 -0.201 -0.47 -0.15 -0.141 -0.39 0.0 0.0351373056994819 0.072387511116458 -0.4548 -0.739 3001086 BCB01_000177 CN1C(=O)C2C=CC(C(O)C3=C[C@H]4C[C@@H](C3)C4(C)C)N(Nc5ccccc5)C2C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 I20 compound treatment -0.263 -0.242 -0.57 0.0 0.00894 0.02 -0.184 -0.148862694300518 -0.306676898640624 -0.4914 -0.7597 3093470 BCB01_000178 CN1C(=O)C2C=CC(C(O)C3=C[C@H]4C[C@@H](C3)C4(C)C)N(Nc5ccc(cc5[N+](=O)[O-])[N+](=O)[O-])C2C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 I21 compound treatment -0.076 -0.0549 -0.13 -0.174 -0.165 -0.45 -0.062 -0.0268626943005181 -0.055340713910385 -0.3683 -0.7758 3001087 BCB01_000179 CN1C(=O)C2C=CC(C(O)c3ccc(Br)cc3)N(Nc4ccccc4)C2C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 I22 compound treatment 0.125 0.146 0.34 -0.04 -0.0311 -0.09 -0.133 -0.0978626943005181 -0.201610132892737 0.0328 0.0805 3093471 BCB01_000180 CN1C(=O)C2C=CC(C(O)COCc3ccccc3)N(Nc4ccc(cc4[N+](=O)[O-])[N+](=O)[O-])C2C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 I23 mock treatment -0.056 -0.0349 -0.08 0.227 0.236 0.65 0.053 0.0881373056994819 0.181574542187792 0.4318 0.6366 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 I24 mock treatment -0.25 -0.229 -0.54 -0.16 -0.151 -0.42 0.263 0.298137305699482 0.614202401149679 -0.1959 -0.2138 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 J01 mock treatment 0.667 0.688 1.62 0.188 0.197 0.54 -0.185 -0.149862694300518 -0.308737031302348 1.0688 0.6162 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 J02 mock treatment -0.136 -0.115 -0.27 0.0 0.00894 0.02 -0.212 -0.176862694300518 -0.364360613168876 -0.3522 -0.7753 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 J03 compound treatment -0.087 -0.0659 -0.15 0.118 0.127 0.35 0.533 0.568137305699482 1.17043821981496 0.7877 0.6398 3093472 BCB01_000181 OC(C1C=CC2C(N1Nc3ccc(C#N)cc3)C(=O)N(C2=O)c4ccccc4)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 J04 compound treatment -0.1 -0.0789 -0.19 0.048 0.0569 0.16 -0.103 -0.0678626943005181 -0.139806153041039 -0.0975 -0.3481 3001088 BCB01_000182 CN(C)c1ccc(cc1)C(O)C2C=CC3C(N2Nc4ccccn4)C(=O)NC3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 J05 compound treatment -0.4 -0.379 -0.89 -0.043 -0.0341 -0.09 0.3 0.335137305699482 0.69042730963344 -0.17 -0.1503 3093473 BCB01_000183 OC(C1C=CC2C(N1Nc3ccc(C#N)cc3)C(=O)N(C2=O)c4ccccc4)c5ccc(I)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 J06 compound treatment 0.143 0.164 0.39 0.091 0.0999 0.27 -0.227 -0.191862694300518 -0.395262603094725 0.1532 0.2484 3093474 BCB01_000184 COc1cc(cc(OC)c1OC)C(O)C2C=CC3C(N2Nc4ccccn4)C(=O)NC3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 J07 compound treatment -0.143 -0.122 -0.29 0.292 0.301 0.83 -0.184 -0.148862694300518 -0.306676898640624 0.1348 0.1454 3001089 BCB01_000185 OC(C1C=CC2C(N1Nc3ccc(C#N)cc3)C(=O)N(C2=O)c4ccccc4)c5ccc(cc5)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 J08 compound treatment -0.062 -0.0409 -0.1 0.042 0.0509 0.14 -0.125 -0.0898626943005181 -0.185129071598951 -0.0816 -0.3248 3001153 BCB01_000186 OC(C1CCCCC1)C2C=CC3C(N2Nc4ccccn4)C(=O)NC3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 J09 compound treatment 0.0 0.0211 0.05 0.04 0.0489 0.13 0.179 0.214137305699482 0.441151257564924 0.361 0.7783 3001154 BCB01_000187 OC(C1C=CC2C(N1Nc3ccccc3F)C(=O)N(C2=O)c4ccccc4)c5cc(cc(c5)C(F)(F)F)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 J10 compound treatment -0.533 -0.512 -1.2 -0.273 -0.264 -0.73 -0.667 -0.631862694300518 -1.30172097425297 -1.8657 -0.9738 3001156 BCB01_000188 CC(=C)[C@H]1CCC(=CC1)C(O)C2C=CC3C(N2Nc4ccccn4)C(=O)NC3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 J11 compound treatment 0.067 0.0881 0.21 -0.424 -0.415 -1.14 0.056 0.0911373056994819 0.187754940172961 -0.4304 -0.3665 3001157 BCB01_000189 COc1cc(cc(OC)c1OC)C(O)C2C=CC3C(N2Nc4ccc(C#N)cc4)C(=O)N(C3=O)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 J12 compound treatment -0.158 -0.137 -0.32 0.171 0.18 0.49 -0.249 -0.213862694300518 -0.440585521652637 -0.1548 -0.2102 3093475 BCB01_000190 OC(C1C=CC2C(N1Nc3ccccn3)C(=O)NC2=O)c4ccco4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 J13 compound treatment -0.182 -0.161 -0.38 0.059 0.0679 0.19 0.0 0.0351373056994819 0.072387511116458 -0.0689 -0.161 3093476 BCB01_000191 CC(=O)c1ccc(cc1)C(O)C2C=CC3C(N2Nc4ccc(C#N)cc4)C(=O)N(C3=O)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 J14 compound treatment -0.033 -0.0119 -0.03 0.118 0.127 0.35 -0.093 -0.0578626943005181 -0.119204826423807 0.1164 0.3149 3001159 BCB01_000192 CCCCC(O)C1C=CC2C(N1Nc3ccccn3)C(=O)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 J15 compound treatment 0.048 0.0691 0.16 0.176 0.185 0.51 0.194 0.229137305699482 0.472053247490773 0.6598 0.9262 3093477 BCB01_000193 OC(C1CCCCC1)C2C=CC3C(N2Nc4ccc(C#N)cc4)C(=O)N(C3=O)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 J16 compound treatment -0.027 -0.00588 -0.01 0.0 0.00894 0.02 -0.172 -0.136862694300518 -0.281955306699945 -0.1566 -0.5526 3001160 BCB01_000194 CCCCCCCCCCC(O)C1C=CC2C(N1Nc3ccccn3)C(=O)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 J17 compound treatment -0.3 -0.279 -0.66 0.1 0.109 0.3 -0.033 0.0021373056994819 0.00440313327958996 -0.2034 -0.2821 3093478 BCB01_000195 CC(=C)[C@H]1CCC(=CC1)C(O)C2C=CC3C(N2Nc4ccc(C#N)cc4)C(=O)N(C3=O)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 J18 compound treatment -0.214 -0.193 -0.45 0.095 0.104 0.29 1.167 1.20213730569948 2.29331166708445 1.227 0.521 3093479 BCB01_000196 OC(C1C=CC2C(N1Nc3ccccn3)C(=O)NC2=O)c4ccc(F)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 J19 compound treatment 0.154 0.175 0.41 -0.136 -0.127 -0.35 0.429 0.464137305699482 0.956184422995743 0.5883 0.5358 3001161 BCB01_000197 OC(C1C=CC2C(N1Nc3ccc(C#N)cc3)C(=O)N(C2=O)c4ccccc4)c5ccco5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 J20 compound treatment -0.167 -0.146 -0.34 0.217 0.226 0.62 0.692 0.727137305699482 1.49799931302896 1.0252 0.6185 3093480 BCB01_000198 COc1ccc(C(O)C2C=CC3C(N2Nc4ccccn4)C(=O)NC3=O)c5ccccc15 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 J21 compound treatment 0.056 0.0771 0.18 -0.042 -0.0331 -0.09 0.143 0.178137305699482 0.366986481742886 0.2642 0.63 3093481 BCB01_000199 CCCCC(O)C1C=CC2C(N1Nc3ccc(C#N)cc3)C(=O)N(C2=O)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 J22 compound treatment 0.071 0.0921 0.22 -0.25 -0.241 -0.66 -0.167 -0.131862694300518 -0.271654643391329 -0.4141 -0.5537 3001163 BCB01_000200 COc1cc(OC)c(cc1Br)C(O)C2C=CC3C(N2Nc4ccccn4)C(=O)NC3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 J23 mock treatment -0.067 -0.0459 -0.11 0.029 0.0379 0.1 0.0 0.0351373056994819 0.072387511116458 0.0397 0.2381 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 J24 mock treatment 0.579 0.6 1.41 0.0 0.00894 0.02 -0.1 -0.0648626943005181 -0.133625755055869 0.7521 0.5303 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 K01 mock treatment 0.2 0.221 0.52 0.15 0.159 0.44 -0.042 -0.00686269430051811 -0.0141380606759195 0.5443 0.8012 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 K02 mock treatment -0.217 -0.196 -0.46 0.1 0.109 0.3 -0.138 -0.102862694300518 -0.211910796201354 -0.2156 -0.366 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 K03 compound treatment 0.037 0.0581 0.14 0.083 0.0919 0.25 -0.038 -0.0028626943005181 -0.00589753002902641 0.2214 0.7705 3093482 BCB01_000201 CN1C(=O)C2C=CC(C(O)COCc3ccccc3)N(Nc4ccccc4)C2C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 K04 compound treatment -0.241 -0.22 -0.52 -0.116 -0.107 -0.29 -0.22 -0.184862694300518 -0.380841674462662 -0.6884 -0.9743 3001164 BCB01_000202 CN1C(=O)C2C=CC(C(O)c3ccccc3)N(C2C1=O)N(c4ccccc4)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 K05 compound treatment -0.129 -0.108 -0.25 -0.038 -0.0291 -0.08 -0.259 -0.223862694300518 -0.46118684826987 -0.4589 -0.8619 3093483 BCB01_000203 CN1C(=O)C2C=CC(C(O)/C=C(\C)/CCC=C(C)C)N(Nc3ccccc3)C2C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 K06 compound treatment 0.0 0.0211 0.05 1.037 1.05 2.82 0.056 0.0911373056994819 0.187754940172961 1.7674 0.6244 3093484 BCB01_000204 CN1C(=O)C2C=CC(C(O)c3ccc(I)cc3)N(C2C1=O)N(c4ccccc4)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 K07 compound treatment -0.067 -0.0459 -0.11 -0.033 -0.0241 -0.07 -0.318 -0.282862694300518 -0.582734675311543 -0.4369 -0.7327 3000112 BCB01_000205 CN1C(=O)C2C=CC(C(O)C(C)(C)C)N(Nc3ccccc3)C2C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 K08 compound treatment -0.059 -0.0379 -0.09 0.138 0.147 0.4 -0.182 -0.146862694300518 -0.302556633317178 0.007 0.0136 3000114 BCB01_000206 COc1ccc(cc1)C(O)C2C=CC3C(N2N(c4ccccc4)c5ccccc5)C(=O)N(C)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 K09 compound treatment 0.056 0.0771 0.18 -0.097 -0.0881 -0.24 -0.368 -0.332862694300518 -0.685741308397707 -0.4309 -0.5749 3000115 BCB01_000207 CCCCC(O)C1C=CC2C(N1Nc3ccccc3F)C(=O)N(C2=O)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 K10 compound treatment -0.176 -0.155 -0.36 -0.281 -0.272 -0.75 -0.05 -0.0148626943005181 -0.0306191219697057 -0.6596 -0.7927 3000116 BCB01_000208 CN1C(=O)C2C=CC(C(O)C3CCCCC3)N(C2C1=O)N(c4ccccc4)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 K11 compound treatment 0.125 0.146 0.34 0.152 0.161 0.44 -0.048 -0.0128626943005181 -0.0264988566462592 0.4385 0.782 3000118 BCB01_000209 OC(C1C=CC2C(N1Nc3ccccc3)C(=O)N(C2=O)c4ccccc4)c5ccc(I)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 K12 compound treatment -0.15 -0.129 -0.3 -0.091 -0.0821 -0.23 0.3 0.335137305699482 0.69042730963344 0.0934 0.1187 3093485 BCB01_000210 CCCCC(O)C1C=CC2C(N1N(c3ccccc3)c4ccccc4)C(=O)N(C)C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 K13 compound treatment 0.03 0.0511 0.12 0.05 0.0589 0.16 0.08 0.115137305699482 0.23719812405432 0.2999 0.9631 3093645 BCB01_000211 OC(C1C=CC2C(N1Nc3ccccc3)C(=O)N(C2=O)c4ccccc4)c5ccc(cc5)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 K14 compound treatment 0.1 0.121 0.28 -0.2 -0.191 -0.52 -0.28 -0.244862694300518 -0.504449634166059 -0.4298 -0.5498 3000120 BCB01_000212 CN1C(=O)C2C=CC(C(O)c3ccc(F)cc3)N(C2C1=O)N(c4ccccc4)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 K15 compound treatment -0.08 -0.0589 -0.14 -0.091 -0.0821 -0.23 -0.071 -0.0358626943005181 -0.0738819078658945 -0.2528 -0.9202 3093555 BCB01_000213 COc1ccc(cc1)C(O)C2C=CC3C(N2Nc4ccccc4)C(=O)N(C3=O)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 K16 compound treatment 0.786 0.807 1.9 0.0 0.00894 0.02 0.0 0.0351373056994819 0.072387511116458 1.1522 0.6063 3093556 BCB01_000214 COc1ccc(C(O)C2C=CC3C(N2N(c4ccccc4)c5ccccc5)C(=O)N(C)C3=O)c6ccccc16 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 K17 compound treatment -0.062 -0.0409 -0.1 0.464 0.473 1.3 0.481 0.516137305699482 1.06331132140535 1.3087 0.7781 3000122 BCB01_000215 COc1cc(cc(OC)c1OC)C(O)C2C=CC3C(N2Nc4ccccc4)C(=O)N(C3=O)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 K18 compound treatment 0.154 0.175 0.41 0.933 0.942 2.59 0.031 0.0661373056994819 0.13625162362988 1.8108 0.69 3093557 BCB01_000216 CN1C(=O)C2C=CC(C(O)c3ccccn3)N(C2C1=O)N(c4ccccc4)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 K19 compound treatment -0.062 -0.0409 -0.1 0.462 0.471 1.29 -0.28 -0.244862694300518 -0.504449634166059 0.4003 0.2876 3000123 BCB01_000217 OC(C#Cc1ccccc1)C2C=CC3C(N2Nc4ccccc4)C(=O)N(C3=O)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 K20 compound treatment -0.056 -0.0349 -0.08 -0.152 -0.143 -0.39 -0.087 -0.0518626943005181 -0.106844030453467 -0.336 -0.8086 3093558 BCB01_000218 CN1C(=O)C2C=CC(C(O)c3ccc(s3)c4ccccc4)N(C2C1=O)N(c5ccccc5)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 K21 compound treatment -0.222 -0.201 -0.47 -0.103 -0.0941 -0.26 0.111 0.146137305699482 0.301062236567742 -0.2482 -0.4023 3093559 BCB01_000219 CC(=C)[C@H]1CCC(=CC1)C(O)C2C=CC3C(N2Nc4ccccc4)C(=O)N(C3=O)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 K22 compound treatment 0.125 0.146 0.34 -0.276 -0.267 -0.73 -0.136 -0.100862694300518 -0.207790530877907 -0.3452 -0.4126 3000124 BCB01_000220 CN1C(=O)C2C=CC(C(O)c3ccccc3C)N(C2C1=O)N(c4ccccc4)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 K23 mock treatment 0.063 0.0841 0.2 -0.111 -0.102 -0.28 0.048 0.0831373056994819 0.171273878879175 0.0512 0.1336 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 K24 mock treatment -0.2 -0.179 -0.42 -0.152 -0.143 -0.39 0.095 0.130137305699482 0.268100113980169 -0.3151 -0.4961 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 L01 mock treatment 0.13 0.151 0.36 0.304 0.313 0.86 -0.077 -0.0418626943005181 -0.0862427038362341 0.6519 0.6976 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 L02 mock treatment -0.087 -0.0659 -0.15 0.143 0.152 0.42 0.031 0.0661373056994819 0.13625162362988 0.2302 0.4943 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 L03 compound treatment -0.355 -0.334 -0.79 0.364 0.373 1.02 0.156 0.191137305699482 0.393768206345289 0.3655 0.2708 3093560 BCB01_000221 CCCCCCCCCCC(O)C1C=CC2C(N1Nc3ccc(C#N)cc3)C(=O)N(C2=O)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 L04 compound treatment -0.269 -0.248 -0.58 0.043 0.0519 0.14 -0.265 -0.229862694300518 -0.47354764424021 -0.5277 -0.6901 3093561 BCB01_000222 COc1ccc(cc1OCc2ccccc2)C(O)C3C=CC4C(N3Nc5ccccn5)C(=O)NC4=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 L05 compound treatment 0.179 0.2 0.47 0.648 0.657 1.81 0.175 0.210137305699482 0.432910726918031 1.5639 0.8166 3000127 BCB01_000223 OC(C1C=CC2C(N1Nc3ccc(C#N)cc3)C(=O)N(C2=O)c4ccccc4)c5ccc(F)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 L06 compound treatment -0.376 -0.355 -0.83 -0.061 -0.0521 -0.14 -0.08 -0.0448626943005181 -0.0924231018214039 -0.6179 -0.7252 3093562 BCB01_000224 CCOc1cc(ccc1O)C(O)C2C=CC3C(N2Nc4ccccn4)C(=O)NC3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 L07 compound treatment 0.64 0.661 1.56 0.31 0.319 0.88 -0.077 -0.0418626943005181 -0.0862427038362341 1.3541 0.7576 3093563 BCB01_000225 COc1ccc(C(O)C2C=CC3C(N2Nc4ccc(C#N)cc4)C(=O)N(C3=O)c5ccccc5)c6ccccc16 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 L08 compound treatment 0.211 0.232 0.55 -0.235 -0.226 -0.62 -0.485 -0.449862694300518 -0.92677682981933 -0.5784 -0.4657 3000128 BCB01_000226 OC(C1C=CC2C(N1Nc3ccccn3)C(=O)NC2=O)c4cc(cc(c4)C(F)(F)F)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 L09 compound treatment 0.167 0.188 0.44 0.2 0.209 0.57 0.138 0.173137305699482 0.35668581843427 0.7929 0.9815 3093564 BCB01_000227 COc1cc(OC)c(cc1Br)C(O)C2C=CC3C(N2Nc4ccc(C#N)cc4)C(=O)N(C3=O)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 L10 compound treatment 0.053 0.0741 0.17 -0.065 -0.0561 -0.15 0.192 0.227137305699482 0.467932982167327 0.2819 0.5394 3000129 BCB01_000228 OC(C1C=CC2C(N1Nc3ccccn3)C(=O)NC2=O)c4c(F)cccc4Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 L11 compound treatment 0.235 0.256 0.6 -0.031 -0.0221 -0.06 0.56 0.595137305699482 1.22606180168149 1.0207 0.7465 3093565 BCB01_000229 COc1ccc(cc1OCc2ccccc2)C(O)C3C=CC4C(N3Nc5ccc(C#N)cc5)C(=O)N(C4=O)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 L12 compound treatment 0.125 0.146 0.34 0.0 0.00894 0.02 -0.065 -0.0298626943005181 -0.0615211118955548 0.1771 0.506 3093566 BCB01_000230 OC(C1C=CC2C(N1Nc3ccccn3)C(=O)NC2=O)c4ccc(s4)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 L13 compound treatment -0.044 -0.0229 -0.05 0.615 0.624 1.71 0.074 0.109137305699482 0.22483732808398 1.0886 0.6292 3000131 BCB01_000231 CCOc1cc(ccc1O)C(O)C2C=CC3C(N2Nc4ccc(C#N)cc4)C(=O)N(C3=O)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 L14 compound treatment -0.136 -0.115 -0.27 -0.471 -0.462 -1.27 -0.002 0.0331373056994819 0.0682672457930115 -0.8496 -0.6536 3093567 BCB01_000232 Cn1cccc1C(O)C2C=CC3C(N2Nc4ccccn4)C(=O)NC3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 L15 compound treatment 0.2 0.221 0.52 0.633 0.642 1.76 -0.182 -0.146862694300518 -0.302556633317178 1.144 0.6138 3093568 BCB01_000233 OC(C1C=CC2C(N1Nc3ccc(C#N)cc3)C(=O)N(C2=O)c4ccccc4)c5cc(cc(c5)C(F)(F)F)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 L16 compound treatment -0.071 -0.0499 -0.12 -0.159 -0.15 -0.41 0.5 0.535137305699482 1.1024538419781 0.3307 0.2796 3000133 BCB01_000234 Cc1cc(C)c(C(O)C2C=CC3C(N2Nc4ccccn4)C(=O)NC3=O)c(C)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 L17 compound treatment 0.259 0.28 0.66 0.109 0.118 0.32 0.306 0.341137305699482 0.70278810560378 0.9733 0.9576 3093569 BCB01_000235 OC(C1C=CC2C(N1Nc3ccc(C#N)cc3)C(=O)N(C2=O)c4ccccc4)c5c(F)cccc5Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 L18 compound treatment -0.312 -0.291 -0.68 -0.195 -0.186 -0.51 -0.231 -0.195862694300518 -0.403503133741618 -0.9232 -0.9773 3000205 BCB01_000236 Cc1ccccc1C(O)C2C=CC3C(N2Nc4ccccn4)C(=O)NC3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 L19 compound treatment -0.1 -0.0789 -0.19 0.138 0.147 0.4 -0.029 0.0061373056994819 0.0126436639264831 0.1333 0.2998 3000206 BCB01_000237 Cc1cc(C)c(C(O)C2C=CC3C(N2Nc4ccc(C#N)cc4)C(=O)N(C3=O)c5ccccc5)c(C)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 L20 compound treatment -0.364 -0.343 -0.81 0.077 0.0859 0.24 -0.067 -0.0318626943005181 -0.0656413772190014 -0.3673 -0.4356 3000207 BCB01_000238 OC(/C=C/c1ccc(cc1)[N+](=O)[O-])C2C=CC3C(N2Nc4ccccn4)C(=O)NC3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 L21 compound treatment 0.579 0.6 1.41 0.103 0.112 0.31 0.103 0.138137305699482 0.284581175273955 1.157 0.7856 3000208 BCB01_000239 Cc1ccccc1C(O)C2C=CC3C(N2Nc4ccc(C#N)cc4)C(=O)N(C3=O)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 L22 compound treatment 0.15 0.171 0.4 -0.094 -0.0851 -0.23 0.2 0.235137305699482 0.484414043461113 0.3772 0.5614 3093570 BCB01_000240 OC(C(c1ccccc1)c2ccccc2)C3C=CC4C(N3Nc5ccccn5)C(=O)NC4=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 L23 mock treatment 0.0 0.0211 0.05 -0.195 -0.186 -0.51 -0.034 0.00113730569948189 0.00234300061786669 -0.2651 -0.5162 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 L24 mock treatment -0.08 -0.0589 -0.14 0.0 0.00894 0.02 0.1 0.135137305699482 0.278400777288785 0.0949 0.3044 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 M01 mock treatment 0.154 0.175 0.41 0.0 0.00894 0.02 0.188 0.223137305699482 0.459692451520434 0.5174 0.8376 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 M02 mock treatment -0.273 -0.252 -0.59 0.0 0.00894 0.02 -0.182 -0.146862694300518 -0.302556633317178 -0.5026 -0.7549 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 M03 compound treatment 0.171 0.192 0.45 -0.062 -0.0531 -0.15 -0.146 -0.110862694300518 -0.22839185749514 0.0449 0.0852 3000209 BCB01_000241 OC(C1C=CC2C(N1Nc3ccccc3)C(=O)N(C2=O)c4ccccc4)c5ccco5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 M04 compound treatment -0.139 -0.118 -0.28 -0.138 -0.129 -0.35 -0.167 -0.131862694300518 -0.271654643391329 -0.5217 -0.9922 3093571 BCB01_000242 C/C=C/C(O)C1C=CC2C(N1N(c3ccccc3)c4ccccc4)C(=O)N(C)C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 M05 compound treatment -0.359 -0.338 -0.79 -0.31 -0.301 -0.83 -0.195 -0.159862694300518 -0.32933835791958 -1.1267 -0.944 3093572 BCB01_000243 CCCCC(O)C1C=CC2C(N1Nc3ccccc3)C(=O)N(C2=O)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 M06 compound treatment 0.067 0.0881 0.21 -0.417 -0.408 -1.12 0.25 0.285137305699482 0.587420676547277 -0.1885 -0.147 3000211 BCB01_000244 CC(C)C(O)C1C=CC2C(N1N(c3ccccc3)c4ccccc4)C(=O)N(C)C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 M07 compound treatment 0.176 0.197 0.46 0.25 0.259 0.71 -0.038 -0.0028626943005181 -0.00589753002902641 0.6751 0.7949 3093573 BCB01_000245 CCCCCCCCCCC(O)C1C=CC2C(N1Nc3ccccc3F)C(=O)N(C2=O)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 M08 compound treatment 0.353 0.374 0.88 -0.091 -0.0821 -0.23 -0.118 -0.0828626943005181 -0.170708142966888 0.2794 0.3022 3093574 BCB01_000246 CN1C(=O)C2C=CC(C(O)C3CCC=CC3)N(C2C1=O)N(c4ccccc4)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 M09 compound treatment -0.278 -0.257 -0.6 -0.087 -0.0781 -0.21 -0.053 -0.0178626943005181 -0.0367995199548755 -0.494 -0.7691 3000213 BCB01_000247 OC(C1C=CC2C(N1Nc3ccccc3)C(=O)N(C2=O)c4ccccc4)c5ccc(F)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 M10 compound treatment 0.133 0.154 0.36 0.0 0.00894 0.02 -0.114 -0.0788626943005181 -0.162467612319995 0.1297 0.3259 3093575 BCB01_000248 COc1ccc(cc1OCc2ccccc2)C(O)C3C=CC4C(N3Nc5ccccc5F)C(=O)N(C4=O)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 M11 compound treatment 0.059 0.0801 0.19 -0.083 -0.0741 -0.2 0.056 0.0911373056994819 0.187754940172961 0.0997 0.2978 3000215 BCB01_000249 COc1ccc(C(O)C2C=CC3C(N2Nc4ccccc4)C(=O)N(C3=O)c5ccccc5)c6ccccc16 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 M12 compound treatment -0.273 -0.252 -0.59 0.24 0.249 0.68 -0.227 -0.191862694300518 -0.395262603094725 -0.1754 -0.1776 3093576 BCB01_000250 CC(C(O)C1C=CC2C(N1N(c3ccccc3)c4ccccc4)C(=O)N(C)C2=O)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 M13 compound treatment -0.183 -0.162 -0.38 0.0 0.00894 0.02 0.259 0.294137305699482 0.605961870502786 0.1442 0.2013 3093646 BCB01_000251 COc1cc(OC)c(cc1Br)C(O)C2C=CC3C(N2Nc4ccccc4)C(=O)N(C3=O)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 M14 compound treatment 0.031 0.0521 0.12 -0.118 -0.109 -0.3 0.028 0.0631373056994819 0.13007122564471 -0.0271 -0.0777 3000219 BCB01_000252 CN1C(=O)C2C=CC(C(O)c3cccs3)N(C2C1=O)N(c4ccccc4)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 M15 compound treatment 0.385 0.406 0.96 0.059 0.0679 0.19 0.083 0.118137305699482 0.24337852203949 0.7999 0.7972 3093647 BCB01_000253 COc1ccc(cc1OCc2ccccc2)C(O)C3C=CC4C(N3Nc5ccccc5)C(=O)N(C4=O)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 M16 compound treatment -0.156 -0.135 -0.32 -0.065 -0.0561 -0.15 0.0 0.0351373056994819 0.072387511116458 -0.2303 -0.6397 3000221 BCB01_000254 CN1C(=O)C2C=CC(C(O)Cc3ccccc3)N(C2C1=O)N(c4ccccc4)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 M17 compound treatment 0.225 0.246 0.58 -0.19 -0.181 -0.5 0.147 0.182137305699482 0.375227012389779 0.2637 0.31 3093648 BCB01_000255 OC(C1C=CC2C(N1Nc3ccccc3)C(=O)N(C2=O)c4ccccc4)c5ccccn5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 M18 compound treatment 0.25 0.271 0.64 -0.034 -0.0251 -0.07 -0.097 -0.0618626943005181 -0.1274453570707 0.2549 0.3897 3093649 BCB01_000256 CN1C(=O)C2C=CC(C(O)c3ccc(Br)cc3)N(C2C1=O)N(c4ccccc4)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 M19 compound treatment 0.0 0.0211 0.05 -0.273 -0.264 -0.73 0.652 0.687137305699482 1.41559400656003 0.4271 0.2684 3000223 BCB01_000257 CCOc1cc(ccc1O)C(O)C2C=CC3C(N2Nc4ccccc4)C(=O)N(C3=O)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 M20 compound treatment 0.0 0.0211 0.05 0.083 0.0919 0.25 -0.043 -0.0078626943005181 -0.0161981933376428 0.1652 0.6403 3093650 BCB01_000258 CN1C(=O)C2C=CC(C(O)COCc3ccccc3)N(C2C1=O)N(c4ccccc4)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 M21 compound treatment -0.053 -0.0319 -0.08 0.095 0.104 0.29 -0.148 -0.112862694300518 -0.232512122818587 -0.0126 -0.0336 3093651 BCB01_000259 OC(C1C=CC2C(N1Nc3ccccc3)C(=O)N(C2=O)c4ccccc4)c5cc(cc(c5)C(F)(F)F)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 M22 compound treatment 0.0 0.0211 0.05 0.227 0.236 0.65 0.042 0.0771373056994819 0.158913082908836 0.4947 0.7391 3000225 BCB01_000260 CC(C)c1ccc(NN2C3C(C=CC2C(O)c4ccccc4)C(=O)N(C3=O)c5ccccc5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 M23 mock treatment 0.0 0.0211 0.05 0.087 0.0959 0.26 0.105 0.140137305699482 0.288701440597402 0.3476 0.8819 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 M24 mock treatment 0.304 0.325 0.76 0.083 0.0919 0.25 -0.091 -0.0558626943005181 -0.11508456110036 0.521 0.6403 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 N01 mock treatment 0.24 0.261 0.61 0.0 0.00894 0.02 0.049 0.0841373056994819 0.173334011540898 0.4689 0.7341 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 N02 mock treatment -0.083 -0.0619 -0.15 0.0 0.00894 0.02 -0.152 -0.116862694300518 -0.24075265346548 -0.2089 -0.7395 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 N03 compound treatment 0.043 0.0641 0.15 0.313 0.322 0.88 0.083 0.118137305699482 0.24337852203949 0.7383 0.7941 3093652 BCB01_000261 OC(C(c1ccccc1)c2ccccc2)C3C=CC4C(N3Nc5ccc(C#N)cc5)C(=O)N(C4=O)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 N04 compound treatment -0.1 -0.0789 -0.19 0.111 0.12 0.33 -0.243 -0.207862694300518 -0.428224725682298 -0.1641 -0.2872 3093653 BCB01_000262 OC(C1C=CC2C(N1Nc3ccccn3)C(=O)NC2=O)c4cccc5ccccc45 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 N05 compound treatment 0.25 0.271 0.64 0.222 0.231 0.63 -0.042 -0.00686269430051811 -0.0141380606759195 0.7264 0.8073 3000227 BCB01_000263 OC(C1C=CC2C(N1Nc3ccc(C#N)cc3)C(=O)N(C2=O)c4ccccc4)c5cccc6ccccc56 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 N06 compound treatment -0.067 -0.0459 -0.11 0.043 0.0519 0.14 -0.187 -0.151862694300518 -0.312857296625794 -0.1605 -0.4454 3093654 BCB01_000264 C/C=C/C(O)C1C=CC2C(N1Nc3ccccn3)C(=O)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 N07 compound treatment 0.214 0.235 0.55 0.04 0.0489 0.13 -0.385 -0.349862694300518 -0.720763563647003 -0.0192 -0.0209 3093655 BCB01_000265 OC(C1C=CC2C(N1Nc3ccccc3F)C(=O)N(C2=O)c4ccccc4)c5c(F)cccc5Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 N08 compound treatment 0.118 0.139 0.33 -0.308 -0.299 -0.82 -0.097 -0.0618626943005181 -0.1274453570707 -0.3591 -0.4018 3000229 BCB01_000266 CCC(CC)C(O)C1C=CC2C(N1Nc3ccccn3)C(=O)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 N09 compound treatment -0.111 -0.0899 -0.21 0.138 0.147 0.4 0.375 0.410137305699482 0.844937259262686 0.5989 0.6238 3093656 BCB01_000267 CCC(CC)C(O)C1C=CC2C(N1Nc3ccc(C#N)cc3)C(=O)N(C2=O)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 N10 compound treatment 0.067 0.0881 0.21 -0.154 -0.145 -0.4 0.0 0.0351373056994819 0.072387511116458 -0.0686 -0.1509 3000231 BCB01_000268 CC(C)C(O)C1C=CC2C(N1Nc3ccccn3)C(=O)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 N11 compound treatment 0.2 0.221 0.52 -0.143 -0.134 -0.37 0.15 0.185137305699482 0.381407410374949 0.3079 0.4145 3093657 BCB01_000269 CC(C)C(O)C1C=CC2C(N1Nc3ccc(C#N)cc3)C(=O)N(C2=O)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 N12 compound treatment -0.059 -0.0379 -0.09 -0.029 -0.0201 -0.06 -0.13 -0.0948626943005181 -0.195429734907568 -0.1961 -0.8843 3000297 BCB01_000270 OC(C1CCC=CC1)C2C=CC3C(N2Nc4ccccn4)C(=O)NC3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 N13 compound treatment -0.077 -0.0559 -0.13 -0.062 -0.0531 -0.15 -0.057 -0.0218626943005181 -0.0450400506017686 -0.1861 -0.9239 3000298 BCB01_000271 OB(O)c1ccc(cc1)C(O)C2C=CC3CN(C(=O)C3N2Nc4ccc(C#N)cc4)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 N14 compound treatment 0.1 0.121 0.28 0.118 0.127 0.35 -0.156 -0.120862694300518 -0.248993184112373 0.2221 0.4316 3000299 BCB01_000272 CC(=O)n1cc(C(O)C2C=CC3C(N2Nc4ccccn4)C(=O)NC3=O)c5ccccc15 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 N15 compound treatment 0.333 0.354 0.83 0.0 0.00894 0.02 -0.12 -0.0848626943005181 -0.174828408290335 0.3942 0.4629 3093658 BCB01_000273 OC(C1CCC=CC1)C2C=CC3C(N2Nc4ccc(C#N)cc4)C(=O)N(C3=O)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 N16 compound treatment -0.2 -0.179 -0.42 0.542 0.551 1.51 0.025 0.0601373056994819 0.12389082765954 0.7026 0.4458 3093659 BCB01_000274 CCCCC(CC)C(O)C1C=CC2C(N1Nc3ccccn3)C(=O)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 N17 compound treatment 0.222 0.243 0.57 0.15 0.159 0.44 0.0 0.0351373056994819 0.072387511116458 0.6241 0.863 3000301 BCB01_000275 CC(=O)n1cc(C(O)C2C=CC3C(N2Nc4ccc(C#N)cc4)C(=O)N(C3=O)c5ccccc5)c6ccccc16 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 N18 compound treatment -0.211 -0.19 -0.45 -0.2 -0.191 -0.52 -0.226 -0.190862694300518 -0.393202470433002 -0.788 -0.993 3093660 BCB01_000276 CC(C(O)C1C=CC2C(N1Nc3ccccn3)C(=O)NC2=O)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 N19 compound treatment 0.143 0.164 0.39 0.077 0.0859 0.24 -0.294 -0.258862694300518 -0.533291491430185 0.0513 0.0734 3093661 BCB01_000277 COC(=O)c1ccc(o1)C(O)C2C=CC3C(N2Nc4ccc(C#N)cc4)C(=O)N(C3=O)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 N20 compound treatment -0.062 -0.0409 -0.1 -0.28 -0.271 -0.74 0.269 0.304137305699482 0.626563197120019 -0.1238 -0.1266 3000302 BCB01_000278 CC(CC(O)C1C=CC2C(N1Nc3ccccn3)C(=O)NC2=O)c4ccc(C)o4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 N21 compound treatment 0.188 0.209 0.49 0.16 0.169 0.46 -0.318 -0.282862694300518 -0.582734675311543 0.2156 0.2415 3093662 BCB01_000279 CCCCC(CC)C(O)C1C=CC2C(N1Nc3ccc(C#N)cc3)C(=O)N(C2=O)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 N22 compound treatment 0.2 0.221 0.52 0.045 0.0539 0.15 0.056 0.0911373056994819 0.187754940172961 0.4943 0.8633 3093663 BCB01_000280 OC(C1C=CC2C(N1Nc3ccccn3)C(=O)NC2=O)c4cccs4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 N23 mock treatment 0.2 0.221 0.52 0.065 0.0739 0.2 0.0 0.0351373056994819 0.072387511116458 0.4594 0.8159 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 N24 mock treatment 0.238 0.259 0.61 -0.194 -0.185 -0.51 -0.318 -0.282862694300518 -0.582734675311543 -0.2781 -0.2824 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 O01 mock treatment -0.083 -0.0619 -0.15 0.045 0.0539 0.15 0.042 0.0771373056994819 0.158913082908836 0.0933 0.3566 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 O02 mock treatment -0.136 -0.115 -0.27 -0.091 -0.0821 -0.23 -0.208 -0.172862694300518 -0.356120082521983 -0.4918 -0.9823 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 O03 compound treatment -0.087 -0.0659 -0.15 -0.171 -0.162 -0.45 -0.194 -0.158862694300518 -0.327278225257857 -0.5355 -0.9331 3000303 BCB01_000281 OC(C1C=CC2C(N1Nc3ccccc3)C(=O)N(C2=O)c4ccccc4)c5c(F)cccc5Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 O04 compound treatment -0.13 -0.109 -0.26 -0.111 -0.102 -0.28 -0.34 -0.304862694300518 -0.628057593869455 -0.6724 -0.9161 3093664 BCB01_000282 CC(C)c1ccc(NN2C3C(C=CC2C(O)c4ccc(cc4)N(C)C)C(=O)N(C3=O)c5ccccc5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 O05 compound treatment 0.115 0.136 0.32 -0.103 -0.0941 -0.26 0.238 0.273137305699482 0.562699084606597 0.3605 0.5172 3093665 BCB01_000283 OC(C1C=CC2C(N1Nc3ccccc3)C(=O)N(C2=O)c4ccccc4)c5ccc(s5)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 O06 compound treatment -0.143 -0.122 -0.29 -0.312 -0.303 -0.83 -0.113 -0.0778626943005181 -0.160407479658272 -0.7389 -0.8254 3000304 BCB01_000284 OC(C1C=CC2C(N1Nc3ccccc3F)C(=O)N(C2=O)c4ccccc4)c5ccccn5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 O07 compound treatment 0.188 0.209 0.49 0.067 0.0759 0.21 -0.39 -0.354862694300518 -0.731064226955619 -0.0176 -0.0194 3093666 BCB01_000285 Cn1cccc1C(O)C2C=CC3C(N2Nc4ccccc4)C(=O)N(C3=O)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 O08 compound treatment 0.176 0.197 0.46 0.654 0.663 1.82 -0.087 -0.0518626943005181 -0.106844030453467 1.2577 0.668 3093667 BCB01_000286 CC(C)c1ccc(NN2C3C(C=CC2C(O)c4ccc(cc4)C(=O)C)C(=O)N(C3=O)c5ccccc5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 O09 compound treatment 0.056 0.0771 0.18 0.156 0.165 0.45 0.15 0.185137305699482 0.381407410374949 0.5866 0.9469 3000307 BCB01_000287 Cc1cc(C)c(C(O)C2C=CC3C(N2Nc4ccccc4)C(=O)N(C3=O)c5ccccc5)c(C)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 O10 compound treatment 0.125 0.146 0.34 -0.121 -0.112 -0.31 0.0 0.0351373056994819 0.072387511116458 0.0625 0.1338 3093736 BCB01_000288 CC(C)c1ccc(NN2C3C(C=CC2C(O)C4CCCCC4)C(=O)N(C3=O)c5ccccc5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 O11 compound treatment -0.125 -0.104 -0.24 0.568 0.577 1.59 -0.087 -0.0518626943005181 -0.106844030453467 0.7125 0.4432 3000308 BCB01_000289 Cc1ccccc1C(O)C2C=CC3C(N2Nc4ccccc4)C(=O)N(C3=O)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 O12 compound treatment 0.25 0.271 0.64 0.138 0.147 0.4 -0.167 -0.131862694300518 -0.271654643391329 0.4445 0.5541 3093737 BCB01_000290 CC(C)c1ccc(NN2C3C(C=CC2C(O)c4ccco4)C(=O)N(C3=O)c5ccccc5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 O13 compound treatment -0.136 -0.115 -0.27 2.393 2.4 3.99 -0.1 -0.0648626943005181 -0.133625755055869 2.0686 0.5174 3093738 BCB01_000291 OC(/C=C/c1ccc(cc1)[N+](=O)[O-])C2C=CC3C(N2Nc4ccccc4)C(=O)N(C3=O)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 O14 compound treatment -0.217 -0.196 -0.46 -0.227 -0.218 -0.6 0.083 0.118137305699482 0.24337852203949 -0.4715 -0.5937 3000310 BCB01_000292 CCCCC(O)C1C=CC2C(N1Nc3ccc(cc3)C(C)C)C(=O)N(C2=O)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 O15 compound treatment 0.091 0.112 0.26 -0.085 -0.0761 -0.21 -0.147 -0.111862694300518 -0.230451990156863 -0.1014 -0.2487 3093739 BCB01_000293 OC(C(c1ccccc1)c2ccccc2)C3C=CC4C(N3Nc5ccccc5)C(=O)N(C4=O)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 O16 compound treatment -0.11 -0.0889 -0.21 0.029 0.0379 0.1 -0.196 -0.160862694300518 -0.331398490581304 -0.2519 -0.6211 3000311 BCB01_000294 CC(C)c1ccc(NN2C3C(C=CC2C(O)c4ccc(F)cc4)C(=O)N(C3=O)c5ccccc5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 O17 compound treatment 0.417 0.438 1.03 0.036 0.0449 0.12 0.107 0.142137305699482 0.292821705920848 0.8354 0.7746 3093740 BCB01_000295 OC(C1C=CC2C(N1Nc3ccccc3)C(=O)N(C2=O)c4ccccc4)c5cccc6ccccc56 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 O18 compound treatment 0.222 0.243 0.57 0.036 0.0449 0.12 -0.103 -0.0678626943005181 -0.139806153041039 0.3208 0.5332 3093741 BCB01_000296 COc1ccc(C(O)C2C=CC3C(N2Nc4ccc(cc4)C(C)C)C(=O)N(C3=O)c5ccccc5)c6ccccc16 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 O19 compound treatment -0.067 -0.0459 -0.11 -0.034 -0.0251 -0.07 -0.2 -0.164862694300518 -0.339639021228197 -0.2982 -0.8214 3000313 BCB01_000297 C/C=C/C(O)C1C=CC2C(N1Nc3ccccc3)C(=O)N(C2=O)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 O20 compound treatment 0.176 0.197 0.46 -0.074 -0.0651 -0.18 0.05 0.0851373056994819 0.175394144202622 0.2658 0.5043 3093742 BCB01_000298 COc1cc(OC)c(cc1Br)C(O)C2C=CC3C(N2Nc4ccc(cc4)C(C)C)C(=O)N(C3=O)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 O21 compound treatment 0.188 0.209 0.49 0.0 0.00894 0.02 0.263 0.298137305699482 0.614202401149679 0.6528 0.8292 3000315 BCB01_000299 CCC(CC)C(O)C1C=CC2C(N1Nc3ccccc3)C(=O)N(C2=O)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 O22 compound treatment 0.063 0.0841 0.2 0.179 0.188 0.52 0.15 0.185137305699482 0.381407410374949 0.6326 0.9417 3093743 BCB01_000300 COc1ccc(cc1OCc2ccccc2)C(O)C3C=CC4C(N3Nc5ccc(cc5)C(C)C)C(=O)N(C4=O)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 O23 mock treatment -0.062 -0.0409 -0.1 0.0 0.00894 0.02 0.032 0.0671373056994819 0.138311756291603 0.0385 0.2262 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 O24 mock treatment 0.105 0.126 0.3 -0.161 -0.152 -0.42 0.143 0.178137305699482 0.366986481742886 0.1419 0.2252 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 P01 mock treatment -0.167 -0.146 -0.34 0.24 0.249 0.68 0.185 0.220137305699482 0.453512053535264 0.4586 0.5156 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 P02 mock treatment 0.25 0.271 0.64 -0.029 -0.0201 -0.06 -0.361 -0.325862694300518 -0.671320379765644 -0.0512 -0.0552 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 P03 compound treatment 0.273 0.294 0.69 0.8 0.809 2.22 0.109 0.144137305699482 0.296941971244295 1.8542 0.7901 3000135 BCB01_000301 CC(C(O)C1C=CC2C(N1Nc3ccc(C#N)cc3)C(=O)N(C2=O)c4ccccc4)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 P04 compound treatment -0.067 -0.0459 -0.11 0.486 0.495 1.36 0.133 0.168137305699482 0.346385155125654 0.9228 0.6556 3000137 BCB01_000302 OC(Cc1ccccc1)C2C=CC3C(N2Nc4ccccn4)C(=O)NC3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 P05 compound treatment 0.111 0.132 0.31 0.447 0.456 1.25 0.053 0.0881373056994819 0.181574542187792 1.0076 0.773 3000138 BCB01_000303 CC(CC(O)C1C=CC2C(N1Nc3ccc(C#N)cc3)C(=O)N(C2=O)c4ccccc4)c5ccc(C)o5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 P06 compound treatment -0.107 -0.0859 -0.2 0.027 0.0359 0.1 -0.133 -0.0978626943005181 -0.201610132892737 -0.176 -0.5828 3000139 BCB01_000304 OC(C1C=CC2C(N1Nc3ccccn3)C(=O)NC2=O)c4ccc(C#N)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 P07 compound treatment 0.259 0.28 0.66 0.071 0.0799 0.22 -0.105 -0.0698626943005181 -0.143926418364486 0.4242 0.598 3093744 BCB01_000305 OC(C1C=CC2C(N1Nc3ccc(C#N)cc3)C(=O)N(C2=O)c4ccccc4)c5cccs5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 P08 compound treatment -0.217 -0.196 -0.46 -0.132 -0.123 -0.34 -0.121 -0.0858626943005181 -0.176888540952058 -0.5634 -0.9417 3000141 BCB01_000306 OC(C1C=CC2C(N1Nc3ccccn3)C(=O)NC2=O)c4ccc5OCOc5c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 P09 compound treatment -0.13 -0.109 -0.26 -0.211 -0.202 -0.56 0.0 0.0351373056994819 0.072387511116458 -0.4266 -0.6929 3093745 BCB01_000307 OC(C1C=CC2C(N1Nc3ccc(C#N)cc3)C(=O)N(C2=O)c4ccccc4)c5ccc(Br)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 P10 compound treatment 0.048 0.0691 0.16 0.119 0.128 0.35 -0.394 -0.358862694300518 -0.739304757602512 -0.13 -0.1557 3093746 BCB01_000308 OC(C1C=CC2C(N1Nc3ccccn3)C(=O)NC2=O)c4ccc(Br)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 P11 compound treatment -0.1 -0.0789 -0.19 0.088 0.0969 0.27 0.171 0.206137305699482 0.424670196271138 0.2918 0.546 3000143 BCB01_000309 OC(CCc1ccccc1)C2C=CC3C(N2Nc4ccc(C#N)cc4)C(=O)N(C3=O)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 P12 compound treatment 0.1 0.121 0.28 0.0 0.00894 0.02 0.3 0.335137305699482 0.69042730963344 0.5773 0.7725 3093747 BCB01_000310 OC(CCc1ccccc1)C2C=CC3C(N2Nc4ccccn4)C(=O)NC3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 P13 compound treatment 0.083 0.104 0.24 0.2 0.209 0.57 0.067 0.102137305699482 0.210416399451917 0.5944 0.9023 3093748 BCB01_000311 CC(=CCC/C=C(\C)/C(O)C1C=CC2C(N1Nc3ccc(C#N)cc3)C(=O)N(C2=O)c4ccccc4)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 P14 compound treatment -0.115 -0.0939 -0.22 -0.343 -0.334 -0.92 -0.341 -0.305862694300518 -0.630117726531179 -1.0213 -0.8997 3000145 BCB01_000312 CC(=CCC/C(=C/C(O)C1C=CC2C(N1Nc3ccccn3)C(=O)NC2=O)/C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 P15 compound treatment -0.069 -0.0479 -0.11 0.538 0.547 1.5 -0.079 -0.0438626943005181 -0.0903629691596807 0.7505 0.4971 3093749 BCB01_000313 OC(C1C=CC2C(N1Nc3ccc(Cl)cc3Cl)C(=O)NC2=O)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 P16 compound treatment -0.148 -0.127 -0.3 -0.065 -0.0561 -0.15 0.204 0.239137305699482 0.492654574108006 0.0232 0.0389 3093750 BCB01_000314 OCC(O)C(O)C1C=CC2C(N1Nc3ccccn3)C(=O)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 P17 compound treatment 0.185 0.206 0.48 0.353 0.362 0.99 -0.148 -0.112862694300518 -0.232512122818587 0.7199 0.6367 3000147 BCB01_000315 OC(C1C=CC2C(N1Nc3ccc(Cl)cc3Cl)C(=O)NC2=O)c4ccc(I)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 P18 compound treatment -0.214 -0.193 -0.45 -0.3 -0.291 -0.8 0.179 0.214137305699482 0.441151257564924 -0.469 -0.4599 3093751 BCB01_000316 OC(C1C=CC2C(N1n3cnnc3)C(=O)N(Cc4ccccc4)C2=O)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 P19 compound treatment -0.231 -0.21 -0.49 0.7 0.709 1.95 0.545 0.580137305699482 1.19515981175564 1.5296 0.6542 3093752 BCB01_000317 OC(C1C=CC2C(N1Nc3ccc(Cl)cc3Cl)C(=O)NC2=O)c4ccc(cc4)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 P20 compound treatment -0.227 -0.206 -0.48 -0.13 -0.121 -0.33 -0.022 0.0131373056994819 0.027064592558546 -0.456 -0.7754 3000149 BCB01_000318 CN(C)c1ccc(cc1)C(O)C2C=CC3C(N2n4cnnc4)C(=O)N(Cc5ccccc5)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 P21 compound treatment 0.048 0.0691 0.16 0.206 0.215 0.59 -0.054 -0.0188626943005181 -0.0388596526165988 0.4124 0.6719 3093752 BCB01_000319 OC(C1C=CC2C(N1Nc3ccc(Cl)cc3Cl)C(=O)NC2=O)c4ccc(cc4)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 P22 compound treatment 0.421 0.442 1.04 -0.111 -0.102 -0.28 -0.235 -0.199862694300518 -0.411743664388511 0.2009 0.1742 3093753 BCB01_000320 COc1cc(cc(OC)c1OC)C(O)C2C=CC3C(N2n4cnnc4)C(=O)N(Cc5ccccc5)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 P23 mock treatment 0.053 0.0741 0.17 -0.108 -0.0991 -0.27 -0.136 -0.100862694300518 -0.207790530877907 -0.1764 -0.4592 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2000 P24 mock treatment -0.042 -0.0209 -0.05 -0.061 -0.0521 -0.14 0.423 0.458137305699482 0.943823627025403 0.434 0.454 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 A01 compound treatment 0.222 0.244 0.57 -0.091 -0.0805 -0.22 -0.032 -0.0118421423537703 -0.0243963842477787 0.1892 0.3077 1205993 ChemDiv3_000001 Cc1cc(c(O)c(c1)C(C)(C)C)n2nc3ccc(Cl)cc3n2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 A02 compound treatment 0.423 0.445 1.05 0.375 0.386 1.06 0.238 0.25815785764623 0.531839434417505 1.5226 0.9631 1044707 ChemDiv3_000002 OC(=O)c1ccccc1C(=O)c2ccc(cc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 A03 compound treatment 0.281 0.303 0.71 0.381 0.392 1.08 0.52 0.54015785764623 1.11279684502347 1.6747 0.9829 1699093 ChemDiv3_000003 Cc1ccc(Nc2ccc3ncnc4-c5ccccc5C(=O)c2c43)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 A04 compound treatment 0.462 0.484 1.14 0.048 0.0585 0.16 0.429 0.44915785764623 0.925324772806651 1.284 0.8703 3117569 ChemDiv3_000004 Clc1c(sc2ccccc12)C(=O)Nc3ccc(Cl)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 A05 compound treatment 0.5 0.522 1.23 0.85 0.861 2.36 0.25 0.27015785764623 0.556561026358185 2.395 0.88 1561677 ChemDiv3_000005 CCOC(=O)c1c(O)nc2c3ccccc3oc2c1c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 A06 compound treatment 0.286 0.308 0.72 0.02 0.0305 0.08 0.32 0.34015785764623 0.700770312678814 0.8709 0.8615 3117570 ChemDiv3_000006 CN(C)C(=O)C[n+]1ccc(/C=N/O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 A07 compound treatment 0.348 0.37 0.87 0.07 0.0805 0.22 0.259 0.27915785764623 0.575102220313694 0.9619 0.9025 1166193 ChemDiv3_000007 CCCC1CCC(CC1)c2ccc(cc2)C(=O)N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 A08 compound treatment 0.28 0.302 0.71 0.318 0.329 0.9 0.414 0.43415785764623 0.894422782880802 1.4473 0.9944 3019825 ChemDiv3_000008 C(c1ccccc1)[n+]2ccc(cc2)c3nc4ccccc4s3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 A09 compound treatment 0.375 0.397 0.93 0.455 0.466 1.28 0.382 0.40215785764623 0.828498537705657 1.7556 0.9824 1640201 ChemDiv3_000009 CCCc1ccc(OC(=O)c2ccc(O)cc2Cl)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 A10 compound treatment 0.52 0.542 1.27 0.45 0.461 1.27 -0.194 -0.17384214235377 -0.358137875446949 1.2595 0.6878 1305993 ChemDiv3_000010 Cc1sc(N)nc1C2(CC3CC4CC(C3)C2)C4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 A11 compound treatment 0.208 0.23 0.54 0.19 0.201 0.55 0.462 0.48215785764623 0.993309150643519 1.2035 0.9568 3019826 ChemDiv3_000011 CCN1C(=O)/C(=C/C=C\2/Sc3ccccc3N2CC)/SC1=S 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 A12 compound treatment 0.483 0.505 1.19 0.571 0.582 1.6 2.583 2.60315785764623 3.07609447588706 3.384 0.9236 1005107 ChemDiv3_000012 CC(C)(C)C(=O)C[n+]1ccccc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 A13 compound treatment 0.321 0.343 0.81 0.167 0.178 0.49 0.133 0.15315785764623 0.315525504936562 0.9292 0.9352 1917998 ChemDiv3_000013 CN(C)c1ccc(cc1)c2n(C)c3ccccc3[n+]2C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 A14 compound treatment 0.385 0.407 0.96 0.56 0.571 1.57 0.061 0.0811578576462297 0.167195953292486 1.554 0.8427 3117571 ChemDiv3_000014 O/N=C/c1cc[n+](C/C=C\c2ccccc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 A15 compound treatment 0.036 0.0577 0.14 0.316 0.327 0.9 0.391 0.41115785764623 0.847039731661166 1.0854 0.8744 1511477 ChemDiv3_000015 Cc1ccc(cc1)S(=O)(=O)c2ccc(cc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 A16 compound treatment 0.407 0.429 1.01 0.857 0.868 2.38 -0.021 -8.42142353770302E-4 -0.00173492496882272 1.9575 0.7563 1463254 ChemDiv3_000016 C(CN1CCOCC1)Oc2ccc3ccccc3c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 A17 compound treatment 0.522 0.544 1.28 0.5 0.511 1.4 0.929 0.94915785764623 1.95539110366829 2.6773 0.9824 1289110 ChemDiv3_000017 N#CC(=c1ccc(=C(C#N)c2ccc(cc2)N3CCCC3)cc1)C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 A18 compound treatment -0.045 -0.0233 -0.05 0.136 0.147 0.4 0.16 0.18015785764623 0.37114908680309 0.4151 0.7541 1594677 ChemDiv3_000018 CC(C)CN(CC(C)C)Cn1c(=O)oc2ccccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 A19 compound treatment 0.348 0.37 0.87 0.286 0.297 0.81 0.429 0.44915785764623 0.925324772806651 1.5067 0.9987 1914297 ChemDiv3_000019 COc1ccc(/C=N/n2cnnc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 A20 compound treatment 0.44 0.462 1.09 0.077 0.0875 0.24 0.267 0.28715785764623 0.59158328160748 1.1074 0.879 1550111 ChemDiv3_000020 CC(C)C1CCC(C)C(C(O)c2ccc(cc2)c3ccccc3)C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 A21 compound treatment 0.375 0.397 0.93 0.435 0.446 1.22 0.545 0.56515785764623 1.16430016156655 1.9178 0.9936 3019827 ChemDiv3_000021 CN(C)c1ccc(/C=C/C=C/c2cc[n+](C)cc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 A22 compound treatment 0.697 0.719 1.69 0.552 0.563 1.55 0.659 0.67915785764623 1.399155285003 2.6763 0.997 1470588 ChemDiv3_000022 Fc1ccccc1C(=O)Oc2cccc(OC(=O)c3ccccc3F)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 A23 mock treatment 0.174 0.196 0.46 0.19 0.201 0.55 0.229 0.24915785764623 0.513298240461996 0.8802 0.9973 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 A24 mock treatment -0.057 -0.0353 -0.08 -0.097 -0.0865 -0.24 0.056 0.0761578576462297 0.156895289983869 -0.0946 -0.3189 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 B01 compound treatment -0.357 -0.335 -0.79 -0.346 -0.335 -0.92 0.0 0.0201578576462297 0.0415278609273661 -0.9637 -0.7938 3117572 ChemDiv3_000023 COc1ccc(/C=N/c2ccc(OCC(O)CN3C(C)CCCC3C)cc2)cc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 B02 compound treatment 0.364 0.386 0.91 0.522 0.533 1.46 0.065 0.0851578576462297 0.175436483939379 1.4699 0.8494 1476169 ChemDiv3_000024 CC(C)(C)NC(=O)C1(CC2CC3C1)CC(C2)CC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 B03 compound treatment 0.185 0.207 0.49 1.048 1.06 2.84 0.125 0.14515785764623 0.299044443642775 2.0948 0.7224 1164812 ChemDiv3_000025 O(c1ccccc1)c2cccc(Oc3ccccc3)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 B04 compound treatment 0.76 0.782 1.84 0.727 0.738 2.03 0.0 0.0201578576462297 0.0415278609273661 2.2557 0.8242 3019828 ChemDiv3_000026 Brc1ccc(/C=N/C2CCCCC2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 B05 compound treatment 0.143 0.165 0.39 0.05 0.0605 0.17 0.435 0.45515785764623 0.93768556877699 0.8611 0.8375 2083946 ChemDiv3_000027 O=C(/C=C/c1ccccc1)/C=C/c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 B06 compound treatment 0.591 0.613 1.44 0.391 0.402 1.1 0.571 0.59115785764623 1.21786361077136 2.1723 0.9938 3117574 ChemDiv3_000028 CC1(CC2(C)CC3(C)C1)CC(C/N=C/c4ccc(O)cc4)(C2)C3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 B07 compound treatment 0.364 0.386 0.91 0.316 0.327 0.9 0.585 0.60515785764623 1.24670546803548 1.7616 0.9875 1666537 ChemDiv3_000029 COC(=O)NCC1(CC2CC3CC(C2)C1)C3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 B08 compound treatment 1.04 1.06 2.45 0.44 0.451 1.24 0.588 0.60815785764623 1.25288586602065 2.8529 0.9454 1021487 ChemDiv3_000030 C1CN(CCN1c2ccccn2)c3ccccn3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 B09 compound treatment 0.32 0.342 0.8 0.171 0.182 0.5 -0.024 -0.0038421423537703 -0.00791532295399254 0.7475 0.7901 3019829 ChemDiv3_000031 COc1ccc(/C=N/c2ccc(C)cc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 B10 compound treatment 0.545 0.567 1.33 0.5 0.511 1.4 0.476 0.49615785764623 1.02215100790764 2.1697 0.9914 1699181 ChemDiv3_000032 Cc1c(NC(=O)c2ccccc2)c(=O)n(c3ccccc3)n1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 B11 compound treatment 0.4 0.422 0.99 0.435 0.446 1.22 0.455 0.47515785764623 0.978888222011456 1.8447 0.9944 3019830 ChemDiv3_000033 CC(C)Cc1ccc(cc1)C(C)C(=O)NC(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 B12 compound treatment -0.346 -0.324 -0.76 -0.211 -0.2 -0.55 0.263 0.28315785764623 0.583342750960587 -0.4217 -0.3809 3117575 ChemDiv3_000034 COc1ccc(/C=C/2\CC/C(=C\c3ccc(C)cc3)/C2=O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 B13 compound treatment 0.821 0.843 1.98 0.261 0.272 0.75 0.615 0.63515785764623 1.30850944788718 2.3307 0.9362 1119180 ChemDiv3_000035 CNC(=O)c1ccc(Oc2ccc(cc2)C(=O)NC)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 B14 compound treatment 1.043 1.06 2.45 0.957 0.968 2.66 1.571 1.59115785764623 2.57818698903556 4.4402 0.9995 1616129 ChemDiv3_000036 CC(=O)Nc1cccc(Oc2ccc3C(=O)N(C(=O)c3c2)c4ccc(Oc5ccc(C)c(C)c5)cc4)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 B15 compound treatment 0.6 0.622 1.46 0.958 0.969 2.66 -0.387 -0.36684214235377 -0.755743479159541 1.9445 0.6214 1336672 ChemDiv3_000037 O=C(Nc1cc(=O)c2ccccc2o1)OCc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 B16 compound treatment 1.042 1.06 2.45 0.565 0.576 1.58 0.286 0.30615785764623 0.630725802180222 2.6933 0.902 3117576 ChemDiv3_000038 CC[n+]1ccc(C)c2cc(ccc12)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 B17 compound treatment 0.81 0.832 1.96 1.1 1.11 2.91 0.679 0.69915785764623 1.44035793823747 3.6424 0.9605 3019831 ChemDiv3_000039 NNC(=S)NC1(CC2CC3CC(C2)C1)C3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 B18 compound treatment 0.792 0.814 1.91 0.522 0.533 1.46 0.714 0.73415785764623 1.51246258139778 2.8232 0.9924 1270265 ChemDiv3_000040 Clc1ccc(cc1)S(=O)(=O)n2cnc3ccccc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 B19 compound treatment 0.242 0.264 0.62 0.474 0.485 1.33 0.719 0.73915785764623 1.5227632447064 2.0059 0.9481 3117577 ChemDiv3_000041 Cc1cc(nc2ccc3ccccc3c12)c4ccc5ccccc5n4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 B20 compound treatment 0.875 0.897 2.11 0.286 0.297 0.81 0.214 0.23415785764623 0.482396250536147 1.9668 0.8506 1591919 ChemDiv3_000042 CNc1ccc(cc1)S(=O)(=O)c2ccc(NC)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 B21 compound treatment 0.952 0.974 2.29 0.04 0.0505 0.14 0.944 0.96415785764623 1.98629309359414 2.5494 0.84 3117578 ChemDiv3_000043 O=C(C1=C(C(=O)c2ccccc2C1=O)c3ccccc3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 B22 compound treatment 0.318 0.34 0.8 0.409 0.42 1.15 0.191 0.21115785764623 0.435013199316512 1.378 0.9384 1583295 ChemDiv3_000044 Brc1ccc(OC(=O)c2cccnc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 B23 mock treatment -0.074 -0.0523 -0.12 0.087 0.0975 0.27 0.22 0.24015785764623 0.494757046506486 0.3693 0.6411 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 B24 mock treatment -0.167 -0.145 -0.34 -0.227 -0.216 -0.59 0.375 0.39515785764623 0.814077609073594 -0.0708 -0.0665 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 C01 compound treatment 1.438 1.46 2.84 0.538 0.549 1.51 1.697 1.71715785764623 2.65835233077954 4.0453 0.9695 3019835 ChemDiv3_000045 Cc1ccn(CN2CCN(Cn3ccc(C)n3)C2=S)n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 C02 compound treatment 0.042 0.0637 0.15 0.205 0.216 0.59 0.467 0.48715785764623 1.00360981395214 1.0078 0.8578 1183514 ChemDiv3_000046 CC(=O)Oc1ccc(C(=O)c2ccccc2)c(OC(=O)C)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 C03 compound treatment 0.0 0.0217 0.05 0.053 0.0635 0.17 0.152 0.17215785764623 0.354668025509304 0.335 0.8404 1699403 ChemDiv3_000047 O=C(NC1(CCC(=O)O1)C(=O)OCc2ccccc2)OCc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 C04 compound treatment -0.423 -0.401 -0.94 -0.231 -0.22 -0.61 -0.206 -0.18584214235377 -0.382859467387628 -1.1159 -0.9414 3019836 ChemDiv3_000048 COc1ccc(NC(=S)C)cc1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 C05 compound treatment -0.034 -0.0123 -0.03 0.35 0.361 0.99 0.097 0.11715785764623 0.241360729114524 0.6946 0.6809 3019837 ChemDiv3_000049 Clc1ccc(OC(=O)c2ccc(Br)cc2)c(Cl)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 C06 compound treatment 1.452 1.47 2.85 1.042 1.05 2.84 0.865 0.88515785764623 1.823542613318 4.3366 0.982 3117579 ChemDiv3_000050 CC(C)N(C(C)C)C(=O)C[n+]1ccc(/C=N/O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 C07 compound treatment 0.556 0.578 1.36 0.391 0.402 1.1 0.552 0.57215785764623 1.17872109019861 2.1021 0.9961 1112119 ChemDiv3_000051 CC(=O)Oc1ccc(cc1)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 C08 compound treatment -0.455 -0.433 -1.02 -0.034 -0.0235 -0.06 -0.08 -0.0598421423537703 -0.123282752010496 -0.697 -0.6774 1921020 ChemDiv3_000052 CC[n+]1cccc(c1)c2nc3ccccc3s2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 C09 compound treatment -0.377 -0.355 -0.84 0.219 0.23 0.63 0.0 0.0201578576462297 0.0415278609273661 -0.0945 -0.0902 1233273 ChemDiv3_000053 CCN1CCN(CC1)c2ccc(Nc3ccnc4cc5ccccc5cc34)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 C10 compound treatment 0.875 0.897 2.11 0.167 0.178 0.49 0.038 0.0581578576462297 0.11981290207285 1.5687 0.7234 3019838 ChemDiv3_000054 NC(=O)N1CCc2ccccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 C11 compound treatment 0.567 0.589 1.38 0.391 0.402 1.1 0.879 0.89915785764623 1.85238447058212 2.506 0.978 1021994 ChemDiv3_000055 Oc1ccc(cc1)C2(CCCCC2)c3ccc(O)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 C12 compound treatment 1.425 1.45 2.83 0.929 0.94 2.58 1.06 1.08015785764623 2.16304600333797 4.3733 0.9941 3019839 ChemDiv3_000056 CC(C)(C)OC(=O)C[n+]1cccc(c1)C(=O)N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 C13 compound treatment 1.091 1.11 2.51 0.563 0.574 1.58 0.429 0.44915785764623 0.925324772806651 2.8922 0.932 3117584 ChemDiv3_000057 O=C1CN(C(=O)N1)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 C14 compound treatment 0.2 0.222 0.52 0.128 0.139 0.38 0.016 0.0361578576462297 0.0744899835149384 0.5638 0.8676 3019840 ChemDiv3_000058 O/N=C/c1cc[n+](CC(=O)N2CCCCC2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 C15 compound treatment 0.056 0.0777 0.18 0.391 0.402 1.1 0.321 0.34115785764623 0.702830445340537 1.1483 0.8693 1320550 ChemDiv3_000059 COC(=O)CCS(=O)(=O)c1cccc2c(cccc12)S(=O)(=O)CCC(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 C16 compound treatment 0.56 0.582 1.37 0.652 0.663 1.82 0.286 0.30615785764623 0.630725802180222 2.2052 0.9332 1778026 ChemDiv3_000060 OCc1c(CO)[n+]([O-])c2ccccc2[n+]1[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 C17 compound treatment 0.385 0.407 0.96 0.13 0.141 0.39 0.486 0.50615785764623 1.04275233452488 1.3773 0.939 3019841 ChemDiv3_000061 Cc1ccc(cc1)C(=O)C2C(=O)c3ccccc3C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 C18 compound treatment 0.682 0.704 1.66 0.72 0.731 2.01 -0.014 0.0061578576462297 0.0126860036632402 2.122 0.8156 1353751 ChemDiv3_000062 Clc1cccc(NCn2c(=O)oc3ccccc23)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 C19 compound treatment 0.65 0.672 1.58 0.75 0.761 2.09 0.12 0.14015785764623 0.288743780334159 2.2855 0.8671 1912422 ChemDiv3_000063 CCc1ccc(/N=C/c2c[nH]c3ccccc23)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 C20 compound treatment 1.195 1.22 2.62 2.469 2.48 4.03 2.432 2.45215785764623 3.01862749814711 5.5809 0.9834 1318161 ChemDiv3_000064 C(N1CCOCCN(Cc2ccccc2)CCOCC1)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 C21 compound treatment -0.272 -0.25 -0.59 -0.357 -0.346 -0.95 0.211 0.23115785764623 0.476215852550977 -0.6147 -0.5053 1038768 ChemDiv3_000065 CCN(CC)c1ccc2c(C)cc(=O)oc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 C22 compound treatment 0.48 0.502 1.18 0.5 0.511 1.4 0.75 0.77015785764623 1.58662735721982 2.4073 0.9929 3019842 ChemDiv3_000066 O=C(Oc1ccc(cc1)c2ccccc2)c3cccs3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 C23 mock treatment 0.161 0.183 0.43 0.087 0.0975 0.27 -0.027 -0.0068421423537703 -0.0140957209391624 0.3947 0.7791 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 C24 mock treatment -0.149 -0.127 -0.3 -0.108 -0.0975 -0.27 -0.029 -0.0088421423537703 -0.0182159862626089 -0.3381 -0.8405 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 D01 compound treatment 0.815 0.837 1.97 0.346 0.357 0.98 0.629 0.64915785764623 1.33735130515131 2.4741 0.9614 3117585 ChemDiv3_000067 C(Sc1nnnn1c2ccccc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 D02 compound treatment 0.269 0.291 0.68 0.167 0.178 0.49 0.282 0.30215785764623 0.622485271533329 1.0358 0.9908 3117586 ChemDiv3_000068 CC(C)(C)C(/C=C/c1ccc(Cl)cc1Cl)n2nnnc2C(C)(C)N3CCOCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 D03 compound treatment 0.917 0.939 2.21 0.355 0.366 1.0 0.536 0.55615785764623 1.14575896761104 2.5163 0.9379 1053376 ChemDiv3_000069 OC(=O)C1C(C(C1c2ccccc2)C(=O)O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 D04 compound treatment 0.13 0.152 0.36 0.708 0.719 1.97 0.583 0.60315785764623 1.24258520271204 2.0633 0.8743 3117587 ChemDiv3_000070 O=C(/C=C/N1C(=O)c2ccccc2C1=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 D05 compound treatment -0.167 -0.145 -0.34 -0.091 -0.0805 -0.22 -0.088 -0.0678421423537703 -0.139763813304282 -0.4057 -0.9425 3019843 ChemDiv3_000071 c1cncc(c1)c2cccnc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 D06 compound treatment 0.808 0.83 1.95 0.64 0.651 1.79 0.59 0.61015785764623 1.2570061313441 2.8846 0.9845 1343691 ChemDiv3_000072 CCN(C)CC1(CC2CC3CC(C2)C1)C3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 D07 compound treatment 0.5 0.522 1.23 0.192 0.203 0.56 0.421 0.44115785764623 0.908843711512865 1.5545 0.9565 1187732 ChemDiv3_000073 COC(=O)NC1(CC2CC3CC(C2)C1)C3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 D08 compound treatment -0.138 -0.116 -0.27 -0.133 -0.122 -0.34 0.118 0.13815785764623 0.284623515010712 -0.188 -0.3623 1355186 ChemDiv3_000074 Nc1ccc(Sc2ccc3ccccc3c2Cl)c(Cl)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 D09 compound treatment 1.5 1.52 2.89 1.567 1.58 3.41 -0.122 -0.10184214235377 -0.209808323802873 3.5196 0.7858 1016949 ChemDiv3_000075 NC(=N)NC(=N)NCc1ccccc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 D10 compound treatment 0.333 0.355 0.83 0.37 0.381 1.05 0.71 0.73015785764623 1.50422205075089 1.9539 0.9706 1392304 ChemDiv3_000076 Clc1ccc(cc1)c2nnc(o2)C3CCC(CC3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 D11 compound treatment 0.775 0.797 1.87 0.926 0.937 2.57 1.324 1.34415785764623 2.39833718998183 3.9524 0.9916 1388409 ChemDiv3_000077 S=c1sc2ccccc2n1CN3CCN(Cc4ccccc4)CC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 D12 compound treatment -0.091 -0.0693 -0.16 -0.375 -0.364 -1.0 -0.203 -0.18284214235377 -0.376679069402459 -0.8898 -0.8222 3117588 ChemDiv3_000078 COc1ccc(/C=C/2\CC/C(=C\c3ccc(Cl)cc3)/C2=O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 D13 compound treatment 0.375 0.397 0.93 0.481 0.492 1.35 -0.2 -0.17984214235377 -0.370498671417289 1.1046 0.6564 1025986 ChemDiv3_000079 Cc1ccccc1NC(=O)c2cc3ccccc3cc2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 D14 compound treatment 0.852 0.874 2.06 0.595 0.606 1.66 0.583 0.60315785764623 1.24258520271204 2.8646 0.9805 1513086 ChemDiv3_000080 O=C(COc1ccc2ccccc2c1)NS(=O)(=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 D15 compound treatment 0.357 0.379 0.89 0.034 0.0445 0.12 0.484 0.50415785764623 1.03863206920143 1.1846 0.8623 1550944 ChemDiv3_000081 O=C(N1CC(CC1=O)c2ccccc2)c3cccnc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 D16 compound treatment -0.125 -0.103 -0.24 0.115 0.126 0.34 0.08 0.10015785764623 0.206338473865228 0.1779 0.3788 1432699 ChemDiv3_000082 CCOC(=O)c1cccc(n1)C(=O)Nc2nc3ccc(OC)cc3s2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 D17 compound treatment 0.167 0.189 0.44 -0.091 -0.0805 -0.22 0.067 0.0871578576462297 0.179556749262825 0.2323 0.4405 1601789 ChemDiv3_000083 Cc1ccc(NC(=O)CC2(CC3CC4CC(C3)C2)C4)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 D18 compound treatment 0.125 0.147 0.34 0.136 0.147 0.4 -0.032 -0.0118421423537703 -0.0243963842477787 0.4176 0.7867 3019844 ChemDiv3_000084 CC(C)OC(=O)n1c(=S)oc2ccccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 D19 compound treatment 0.593 0.615 1.45 0.417 0.428 1.17 0.107 0.12715785764623 0.261962055731756 1.6643 0.8846 1581559 ChemDiv3_000085 O=C(Oc1ccc(OC(=O)c2ccccc2)cc1)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 D20 compound treatment 1.286 1.31 2.71 -0.286 -0.275 -0.76 0.039 0.0591578576462297 0.121873034734574 1.196 0.4252 3117589 ChemDiv3_000086 O=S(=O)(/C=C/c1ccccc1)N2C=Cc3ccccc3C2c4c[nH]c5ccccc45 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 D21 compound treatment 3.813 3.83 3.91 2.533 2.54 4.06 2.675 2.69515785764623 3.10904376002786 6.3981 0.9937 1529969 ChemDiv3_000087 Nc1nnc(s1)C(=O)c2ccccc2N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 D22 compound treatment 0.206 0.228 0.54 -0.034 -0.0235 -0.06 0.073 0.0931578576462297 0.191917545233165 0.3828 0.6686 1119404 ChemDiv3_000088 CCCC1CCC(CC1)c2ccc(OC(=O)c3cccnc3)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 D23 mock treatment 0.03 0.0517 0.12 0.0 0.0105 0.03 0.096 0.11615785764623 0.2393005964528 0.225 0.8337 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 D24 mock treatment 0.021 0.0427 0.1 -0.024 -0.0135 -0.04 0.283 0.30315785764623 0.624545404195053 0.3972 0.6268 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 E01 compound treatment 0.586 0.608 1.43 0.304 0.315 0.86 0.286 0.30615785764623 0.630725802180222 1.6885 0.9456 3019845 ChemDiv3_000089 C1OC(OCC2OC(OC12)c3ccccc3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 E02 compound treatment -1.222 -1.2 -2.82 -1.0 -0.989 -2.72 -0.494 -0.47384214235377 -0.976177673963932 -3.7636 -0.9317 1616713 ChemDiv3_000090 CCCOc1ccc(N)cc1N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 E03 compound treatment 0.073 0.0947 0.22 0.118 0.129 0.35 0.625 0.64515785764623 1.32911077450441 1.0998 0.7895 3117590 ChemDiv3_000091 COc1ccc(cc1OC)C(=O)CN2Cc3ccccc3C2=N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 E04 compound treatment -0.143 -0.121 -0.29 0.273 0.284 0.78 0.533 0.55315785764623 1.13957856962587 0.9429 0.6689 3019846 ChemDiv3_000092 COc1ccc(NC(=O)C)cc1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 E05 compound treatment 0.25 0.272 0.64 0.048 0.0585 0.16 0.143 0.16315785764623 0.336126831553794 0.6559 0.8866 3019847 ChemDiv3_000093 Nc1nc(cc[n+]1[O-])c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 E06 compound treatment 0.519 0.541 1.27 0.727 0.738 2.03 0.778 0.79815785764623 1.64431107174807 2.8537 0.983 3117591 ChemDiv3_000094 O/N=C/c1cc[n+](CC(=O)NC2CCCCC2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 E07 compound treatment 0.13 0.152 0.36 0.13 0.141 0.39 0.462 0.48215785764623 0.993309150643519 1.0024 0.8919 1701731 ChemDiv3_000095 CCc1ccc(cc1)C(=O)Oc2ccc(C#N)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 E08 compound treatment 0.042 0.0637 0.15 0.0 0.0105 0.03 -0.143 -0.12284214235377 -0.253071109699062 -0.0429 -0.1453 1069596 ChemDiv3_000096 COC(=O)N1C(C=Cc2ccccc12)C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 E09 compound treatment 3.36 3.38 3.79 2.704 2.71 4.15 3.861 3.88115785764623 3.43317818845212 6.5622 0.9971 3019848 ChemDiv3_000097 N/N=C/c1ccc(cc1)S(=O)(=O)c2ccc(Cl)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 E10 compound treatment 0.361 0.383 0.9 0.387 0.398 1.09 0.14 0.16015785764623 0.329946433568625 1.3409 0.9226 3117592 ChemDiv3_000098 CN1CCN(CC1)C(=O)/C=C(/C)\C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 E11 compound treatment 0.682 0.704 1.66 0.739 0.75 2.06 -0.167 -0.14684214235377 -0.302514293580421 1.9701 0.7408 1026004 ChemDiv3_000099 COc1ccc2ccccc2c1c3c(OC)ccc4ccccc34 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 E12 compound treatment 1.8 1.82 3.11 1.292 1.3 3.14 1.933 1.95315785764623 2.79165745870047 5.2194 0.9986 3019849 ChemDiv3_000100 CC(C)(C)C(=O)C[n+]1cccc(c1)C(=O)N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 E13 compound treatment 0.302 0.324 0.76 0.233 0.244 0.67 0.514 0.53415785764623 1.10043604905313 1.4613 0.9767 1049039 ChemDiv3_000101 CC(=O)N(Nc1ccccc1)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 E14 compound treatment 0.074 0.0957 0.23 0.08 0.0905 0.25 0.25 0.27015785764623 0.556561026358185 0.5949 0.9154 3117593 ChemDiv3_000102 O/N=C/c1ccc[n+](CC(=O)NC2(CC3CC4CC(C3)C2)C4)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 E15 compound treatment 0.375 0.397 0.93 0.05 0.0605 0.17 0.185 0.20515785764623 0.422652403346172 0.8788 0.8468 3019850 ChemDiv3_000103 CSc1ccc(cc1)c2ccc(SC)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 E16 compound treatment 0.4 0.422 0.99 0.478 0.489 1.34 0.5 0.52015785764623 1.071594191789 1.9664 0.9914 3019851 ChemDiv3_000104 Nc1ccc(cc1)S(=O)(=O)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 E17 compound treatment 0.417 0.439 1.03 0.3 0.311 0.85 0.517 0.53715785764623 1.1066164470383 1.7273 0.9944 1913805 ChemDiv3_000105 CC(C)(C)OC(=O)Nc1ccccc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 E18 compound treatment 0.714 0.736 1.73 0.609 0.62 1.7 0.296 0.31615785764623 0.651327128797455 2.3581 0.9382 1334112 ChemDiv3_000106 Cc1ccc(NCn2c(=O)oc3ccccc23)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 E19 compound treatment 0.0 0.0217 0.05 0.5 0.511 1.4 0.556 0.57615785764623 1.18696162084551 1.5246 0.8294 1464160 ChemDiv3_000107 OCCNC(=O)c1cc2ccccc2oc1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 E20 compound treatment 1.148 1.17 2.57 0.625 0.636 1.75 0.424 0.44415785764623 0.915024109498034 3.02 0.9325 1484925 ChemDiv3_000108 CC(NS(=O)(=O)c1ccc(C)cc1)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 E21 compound treatment 1.808 1.83 3.11 0.846 0.857 2.35 1.969 1.98915785764623 2.81030913402296 4.7784 0.9937 3117594 ChemDiv3_000109 [O-][S+]1NN([S+]([O-])NN1c2ccccc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 E22 compound treatment 0.147 0.169 0.4 -0.258 -0.247 -0.68 -0.28 -0.25984214235377 -0.535309284355151 -0.4726 -0.4964 1033254 ChemDiv3_000110 COc1cc(NCCCC(C)N)c2ncccc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 E23 mock treatment -0.083 -0.0613 -0.14 0.0 0.0105 0.03 0.091 0.11115785764623 0.228999933144184 0.0656 0.2411 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 E24 mock treatment -0.286 -0.264 -0.62 0.167 0.178 0.49 0.359 0.37915785764623 0.781115486486022 0.3736 0.3362 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 F01 compound treatment 1.5 1.52 2.89 0.304 0.315 0.86 0.741 0.76115785764623 1.56808616326431 3.0738 0.9038 1915982 ChemDiv3_000111 O=C1NC(=O)/C(=C/c2ccccc2)/C(=O)N1Cc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 F02 compound treatment 0.25 0.272 0.64 0.381 0.392 1.08 0.559 0.57915785764623 1.19314201883068 1.679 0.9711 1272580 ChemDiv3_000112 CC(=C)CN1c2ccccc2Sc3ccccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 F03 compound treatment 0.652 0.674 1.58 0.857 0.868 2.38 0.531 0.55115785764623 1.13545830430242 2.9468 0.9569 1220799 ChemDiv3_000113 Cc1ccc(Nc2ccc3noc4-c5ccccc5C(=O)c2c43)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 F04 compound treatment 0.571 0.593 1.39 0.68 0.691 1.9 0.433 0.45315785764623 0.933565303453544 2.4394 0.9631 1191611 ChemDiv3_000114 O=c1oc2ccccc2c(Nc3ccccc3)c1CN4CCCCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 F05 compound treatment 0.56 0.582 1.37 0.714 0.725 1.99 0.586 0.60615785764623 1.2487656006972 2.6604 0.9783 1052238 ChemDiv3_000115 COc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 F06 compound treatment 0.625 0.647 1.52 0.652 0.663 1.82 0.667 0.68715785764623 1.41563634629679 2.7467 0.9942 1363766 ChemDiv3_000116 Cc1cccc(c1)N(CC(=O)O)CC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 F07 compound treatment 0.735 0.757 1.78 0.727 0.738 2.03 1.032 1.05215785764623 2.13481476996367 3.4303 0.9972 1561715 ChemDiv3_000117 O=C(Nc1ccc(cc1)C2(CC3CC4CC(C3)C2)C4)c5cccs5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 F08 compound treatment 0.174 0.196 0.46 0.318 0.329 0.9 0.077 0.0971578576462297 0.200158075880058 0.9025 0.8738 1160251 ChemDiv3_000118 CCCC1CCC(CC1)c2ccc(OC(=O)c3ccco3)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 F09 compound treatment 0.955 0.977 2.3 0.0 0.0105 0.03 0.689 0.70915785764623 1.4609592648547 2.1867 0.8031 1185575 ChemDiv3_000119 Cc1cc(F)ccc1S(=O)(=O)NCC2CC3CCC2C3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 F10 compound treatment 0.957 0.979 2.3 0.857 0.868 2.38 0.886 0.90615785764623 1.86680539921419 3.7833 0.9946 1298807 ChemDiv3_000120 OCC(O)C1OC(Nc2ccc(Cl)cc2)C(O)C1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 F11 compound treatment 0.519 0.541 1.27 0.304 0.315 0.86 0.207 0.22715785764623 0.467975321904084 1.5035 0.9354 1454827 ChemDiv3_000121 CC(C)(c1ccccc1)c2cc(CN3CCOCC3)c(O)c(CN4CCOCC4)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 F12 compound treatment 0.042 0.0637 0.15 -0.174 -0.163 -0.45 -0.273 -0.25284214235377 -0.520888355723088 -0.4736 -0.6728 1403981 ChemDiv3_000122 COc1ccc2oc(=O)c(cc2c1)c3cnc(C)s3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 F13 compound treatment 1.793 1.81 3.1 0.792 0.803 2.21 1.286 1.30615785764623 2.36754026294274 4.4315 0.9885 3117595 ChemDiv3_000123 O/N=C(\C(=O)c1ccccc1Cl)/n2cncn2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 F14 compound treatment 0.12 0.142 0.33 0.273 0.284 0.78 0.528 0.54815785764623 1.12927790631726 1.2942 0.9167 3117598 ChemDiv3_000124 CC1(C)COP(=S)(OC1)C(Nc2ccc(Cl)cc2)c3ccc(O)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 F15 compound treatment 0.556 0.578 1.36 0.652 0.663 1.82 0.567 0.58715785764623 1.20962308012446 2.534 0.9846 1605115 ChemDiv3_000125 Oc1ccccc1c2nsnc2C(=O)N3CCCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 F16 compound treatment 0.357 0.379 0.89 0.522 0.533 1.46 0.075 0.0951578576462297 0.196037810556612 1.4723 0.8539 1419832 ChemDiv3_000126 O=C(Oc1ccc(cc1)S(=O)(=O)c2ccc(OC(=O)c3cccs3)cc2)c4cccs4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 F17 compound treatment 0.538 0.56 1.32 0.476 0.487 1.34 0.563 0.58315785764623 1.20138254947757 2.2256 0.9989 1721700 ChemDiv3_000127 COc1cccc(c1)C2(CCCC2)c3ccc(O)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 F18 compound treatment 0.0 0.0217 0.05 0.609 0.62 1.7 0.036 0.0561578576462297 0.115692636749404 1.0791 0.6321 1321397 ChemDiv3_000128 Nc1ncn(CC(O)CO)c2nc(Br)nc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 F19 compound treatment 0.5 0.522 1.23 0.292 0.303 0.83 0.724 0.74415785764623 1.53306390801502 2.0736 0.9724 3019915 ChemDiv3_000129 COc1ccc(cc1)C(=O)C[n+]2ccc3n(C)nnc3c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 F20 compound treatment 0.217 0.239 0.56 -0.043 -0.0325 -0.09 0.154 0.17415785764623 0.35878829083275 0.4798 0.7138 1406847 ChemDiv3_000130 CCCC1CCC(CC1)c2ccc(OC(=O)c3cccs3)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 F21 compound treatment 0.435 0.457 1.07 0.364 0.375 1.03 0.528 0.54815785764623 1.12927790631726 1.8664 0.9993 1504493 ChemDiv3_000131 CC(=O)N1C(NC(=S)N)C(=O)c2ccccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 F22 compound treatment 0.522 0.544 1.28 0.364 0.375 1.03 0.2 0.22015785764623 0.453554393272021 1.5944 0.9362 1667131 ChemDiv3_000132 CCOc1ccc(OC(=O)c2cccnc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 F23 mock treatment 0.042 0.0637 0.15 0.0 0.0105 0.03 -0.087 -0.0668421423537703 -0.137703680642559 0.0237 0.1152 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 F24 mock treatment -0.1 -0.0783 -0.18 -0.125 -0.114 -0.31 0.065 0.0851578576462297 0.175436483939379 -0.1867 -0.4615 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 G01 compound treatment 0.629 0.651 1.53 0.786 0.797 2.19 0.5 0.52015785764623 1.071594191789 2.766 0.9612 1210291 ChemDiv3_000133 CN(C)CCOC(=O)c1ccc2[nH]c3CCSCc3c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 G02 compound treatment 0.231 0.253 0.59 0.792 0.803 2.21 0.833 0.85315785764623 1.75761836814285 2.6311 0.913 1432983 ChemDiv3_000134 O=C(CC1(CC2CC3CC(C2)C1)C3)N4CCCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 G03 compound treatment 0.583 0.605 1.42 0.96 0.971 2.67 0.531 0.55115785764623 1.13545830430242 3.0165 0.9343 3019916 ChemDiv3_000135 CC(Cc1ccccc1)[n+]2cc(N)on2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 G04 compound treatment 0.28 0.302 0.71 0.609 0.62 1.7 0.105 0.12515785764623 0.25784179040831 1.5414 0.8277 1091968 ChemDiv3_000136 Nc1ccc(Br)cc1C(=O)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 G05 compound treatment 0.038 0.0597 0.14 0.68 0.691 1.9 0.033 0.0531578576462297 0.109512238764234 1.2397 0.6505 1446265 ChemDiv3_000137 CC(=O)Oc1ccc2ccc3ccc(OC(=O)C)c4ccc1c2c34 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 G06 compound treatment 1.788 1.81 3.1 0.909 0.92 2.53 0.014 0.0341578576462297 0.0703697181914919 3.2889 0.8223 3019918 ChemDiv3_000138 O/N=C/c1ccc[n+](CC(=O)NCc2ccccc2)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 G07 compound treatment 0.625 0.647 1.52 0.478 0.489 1.34 0.122 0.14215785764623 0.292864045657606 1.8224 0.889 3117599 ChemDiv3_000139 CC1CCC/C(=C/c2ccc(Cl)cc2)/C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 G08 compound treatment -0.257 -0.235 -0.55 -0.536 -0.525 -1.44 -0.35 -0.32984214235377 -0.67951857067578 -1.5456 -0.915 1662647 ChemDiv3_000140 CCOC(=O)NC(=S)Nc1ccc(NC(=O)c2cc(Cl)ccc2O)c(Cl)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 G09 compound treatment 0.704 0.726 1.71 0.846 0.857 2.35 0.949 0.96915785764623 1.99659375690275 3.4971 0.9915 1320817 ChemDiv3_000141 CCN(CC)C(=O)N1CCN(CCC#N)CC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 G10 compound treatment 0.185 0.207 0.49 0.038 0.0485 0.13 -0.031 -0.0108421423537703 -0.0223362515860555 0.3448 0.6833 1913999 ChemDiv3_000142 CC(Cc1c[nH]c2ccccc12)NC(=O)N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 G11 compound treatment 0.281 0.303 0.71 0.125 0.136 0.37 0.209 0.22915785764623 0.47209558722753 0.8987 0.9643 3117600 ChemDiv3_000143 S=c1nc(oc2CCCCc21)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 G12 compound treatment 1.69 1.71 3.03 1.226 1.24 3.07 1.04 1.06015785764623 2.14295358864346 4.7589 0.9881 3019921 ChemDiv3_000144 CC(C)(C)C(=O)C[n+]1ccc(cc1)C(=O)N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 G13 compound treatment 0.486 0.508 1.19 0.833 0.844 2.32 0.257 0.27715785764623 0.570981954990248 2.3574 0.8832 1032623 ChemDiv3_000145 O=C(N(Nc1ccccc1)c2ccccc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 G14 compound treatment 0.231 0.253 0.59 0.417 0.428 1.17 1.0 1.02015785764623 2.10166052265064 2.2348 0.9011 3117601 ChemDiv3_000146 OC(=O)c1ccc(NC(=O)C[n+]2ccccc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 G15 compound treatment 0.208 0.23 0.54 0.348 0.359 0.99 0.194 0.21415785764623 0.441193597301681 1.1354 0.9406 3117602 ChemDiv3_000147 CSc1ccc(Sc2ccc(SC)cc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 G16 compound treatment 0.12 0.142 0.33 0.391 0.402 1.1 -0.026 -0.0058421423537703 -0.0120355882774391 0.8225 0.7136 1075919 ChemDiv3_000148 Clc1ccc(OCC(=O)NCCc2ccccc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 G17 compound treatment 0.63 0.652 1.53 0.727 0.738 2.03 0.606 0.62615785764623 1.28996825393167 2.7999 0.9825 1146554 ChemDiv3_000149 OCC1(C(=O)c2ccccc2C1=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 G18 compound treatment 6.088 6.11 4.31 0.524 0.535 1.47 0.5 0.52015785764623 1.071594191789 3.9573 0.8453 1723737 ChemDiv3_000150 NC(=S)c1cc2ccccc2oc1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 G19 compound treatment 0.459 0.481 1.13 0.458 0.469 1.29 0.462 0.48215785764623 0.993309150643519 1.9696 0.9945 1601550 ChemDiv3_000151 COc1ccc(C2C(=O)c3ccccc3C2=O)c(OC)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 G20 compound treatment 0.7 0.722 1.7 0.893 0.904 2.48 0.9 0.92015785764623 1.89564725647831 3.508 0.9867 1302822 ChemDiv3_000152 Cc1ccc(cc1)S(=O)(=O)N2CCCC2C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 G21 compound treatment -0.167 -0.145 -0.34 0.308 0.319 0.88 0.558 0.57815785764623 1.19108188616895 0.9956 0.6562 3019795 ChemDiv3_000153 S=C1NN=C(C(N1)c2ccccc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 G22 compound treatment 0.667 0.689 1.62 0.72 0.731 2.01 1.258 1.27815785764623 2.34424299043269 3.4477 0.9891 1416806 ChemDiv3_000154 Nc1ccc(cc1)C(=O)Nc2ccc(cc2N)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 G23 mock treatment 0.0 0.0217 0.05 0.12 0.131 0.36 0.098 0.11815785764623 0.243420861776247 0.377 0.8638 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 G24 mock treatment 0.0 0.0217 0.05 0.0 0.0105 0.03 -0.32 -0.29984214235377 -0.617714590824082 -0.3105 -0.5004 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 H01 compound treatment 1.769 1.79 3.09 1.107 1.12 2.92 0.727 0.74715785764623 1.53924430600019 4.3574 0.964 1123126 ChemDiv3_000155 C(CN1CCOCC1)Sc2nc3ccccc3[nH]2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 H02 compound treatment 0.68 0.702 1.65 0.615 0.626 1.72 0.407 0.42715785764623 0.880001854248739 2.4534 0.9658 3019817 ChemDiv3_000156 CCOC(=O)c1c(C)c(C)sc1/N=C/c2ccc(cc2)N(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 H03 compound treatment 0.042 0.0637 0.15 0.071 0.0815 0.22 0.179 0.19915785764623 0.410291607375832 0.4527 0.9222 3117603 ChemDiv3_000157 CCOC(=O)c1c(C)c(C)sc1/N=C/c2ccccc2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 H04 compound treatment 0.56 0.582 1.37 0.448 0.459 1.26 0.481 0.50115785764623 1.03245167121626 2.1135 0.9935 3019818 ChemDiv3_000158 COc1ccc(cc1)N(C(=O)/C=C/c2ccc(OC)c(OC)c2)C3=CC4CCC(C3)N4C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 H05 compound treatment 0.591 0.613 1.44 0.522 0.533 1.46 0.607 0.62715785764623 1.29202838659339 2.4229 0.9985 1020750 ChemDiv3_000159 NC(=O)c1ccc[n+](CC(=O)c2ccccc2)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 H06 compound treatment 0.304 0.326 0.77 0.591 0.602 1.65 0.016 0.0361578576462297 0.0744899835149384 1.4396 0.7896 1221336 ChemDiv3_000160 Cc1ccc(OC(=O)c2ccccc2)c(c1)n3nc4ccccc4n3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 H07 compound treatment 0.452 0.474 1.11 0.231 0.242 0.66 0.308 0.32815785764623 0.676048720738135 1.4168 0.9687 1171342 ChemDiv3_000161 COC(=O)NC(=S)Nc1ccc(Oc2ccc(Cl)cc2Cl)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 H08 compound treatment 0.276 0.298 0.7 -0.115 -0.104 -0.29 0.018 0.0381578576462297 0.078610248838385 0.2839 0.3732 1054931 ChemDiv3_000162 O=C(Oc1ccc(cc1)c2ccccc2)c3ccco3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 H09 compound treatment 0.207 0.229 0.54 0.12 0.131 0.36 0.212 0.23215785764623 0.4782759852127 0.7938 0.987 1080023 ChemDiv3_000163 O=C1C2C3CC(C=C3)C2C(=O)N1c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 H10 compound treatment 0.485 0.507 1.19 0.2 0.211 0.58 -0.094 -0.0738421423537703 -0.152124609274622 0.9343 0.7006 1270809 ChemDiv3_000164 Cc1ccccc1C(=O)N2N=C(CC2c3nc4ccccc4[nH]3)c5ccc(Br)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 H11 compound treatment 1.611 1.63 2.98 1.548 1.56 3.4 1.486 1.50615785764623 2.51996426954895 5.1349 0.9928 1111851 ChemDiv3_000165 OCc1nc2cc3ccccc3cc2[nH]1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 H12 compound treatment 0.711 0.733 1.72 0.162 0.173 0.47 0.373 0.39315785764623 0.809957343750147 1.7364 0.8848 3117604 ChemDiv3_000166 O=C1N(C(=O)c2cc(ccc12)c3ncc(o3)c4ccccc4)c5ncn[nH]5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 H13 compound treatment 2.034 2.06 3.25 0.357 0.368 1.01 1.308 1.32815785764623 2.38548285661819 3.836 0.9232 3019820 ChemDiv3_000167 Oc1ccccc1/C=N/n2c3ccccc3c4ccccc24 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 H14 compound treatment 0.0 0.0217 0.05 0.44 0.451 1.24 0.2 0.22015785764623 0.453554393272021 1.006 0.7625 3117605 ChemDiv3_000168 C/N=C(\C)/c1c(O)c2ccccc2oc1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 H15 compound treatment 0.731 0.753 1.77 0.692 0.703 1.93 0.467 0.48715785764623 1.00360981395214 2.7162 0.9683 1279829 ChemDiv3_000169 Oc1ccccc1C2CCCCC2c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 H16 compound treatment 0.577 0.599 1.41 0.64 0.651 1.79 0.577 0.59715785764623 1.2302244067417 2.5554 0.9878 1311336 ChemDiv3_000170 Nc1cccc(NC(=O)c2cccc(c2)S(=O)(=O)Nc3cccc(N)c3)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 H17 compound treatment -0.682 -0.66 -1.55 -0.636 -0.625 -1.72 -0.5 -0.47984214235377 -0.988538469934271 -2.4598 -0.9766 1341633 ChemDiv3_000171 Cc1cc(C)c2ccc(NN)nc2c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 H18 compound treatment -0.167 -0.145 -0.34 -0.429 -0.418 -1.15 -0.129 -0.10884214235377 -0.224229252434936 -0.9907 -0.8118 3117606 ChemDiv3_000172 CC(=O)Nc1c(C)nn(c1O)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 H19 compound treatment 1.0 1.02 2.4 0.833 0.844 2.32 1.03 1.05015785764623 2.13277084077272 3.9572 0.9988 3019822 ChemDiv3_000173 COc1ccc2nc(C)cc(S)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 H20 compound treatment 0.364 0.386 0.91 0.414 0.425 1.17 -0.055 -0.0348421423537703 -0.071779435467414 1.1559 0.7812 1016095 ChemDiv3_000174 COC(=O)c1cccc(n1)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 H21 compound treatment 0.769 0.791 1.86 0.889 0.9 2.47 0.882 0.90215785764623 1.85856486856729 3.5739 0.9904 1229822 ChemDiv3_000175 CCN(CC)S(=O)(=O)c1cccc(c1)C(=O)Nc2ccc(I)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 H22 compound treatment 0.447 0.469 1.1 0.226 0.237 0.65 -0.072 -0.0518421423537703 -0.10680169071671 0.9501 0.7398 1484239 ChemDiv3_000176 CC(C)OC(=O)c1cccc(n1)C(=O)Nc2ccc(NC(=O)C)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 H23 mock treatment -0.111 -0.0893 -0.21 0.931 0.942 2.59 0.444 0.46415785764623 0.9562267627325 1.9244 0.6957 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 H24 mock treatment 0.0 0.0217 0.05 0.024 0.0345 0.09 -0.05 -0.0298421423537703 -0.0614787721587977 0.0487 0.3928 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 I01 compound treatment -0.553 -0.531 -1.25 -0.3 -0.289 -0.8 -0.176 -0.15584214235377 -0.32105548753593 -1.3662 -0.9012 1528297 ChemDiv3_000177 CCN(CC)C(=O)COc1ccc(C)nc1CC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 I02 compound treatment 0.143 0.165 0.39 0.077 0.0875 0.24 0.226 0.24615785764623 0.507117842476826 0.6553 0.9609 1726229 ChemDiv3_000178 O=C(NC1CCCCC1)NC2(CC3CC4CC(C3)C2)C4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 I03 compound treatment 1.111 1.13 2.53 1.136 1.15 2.96 1.444 1.46415785764623 2.48984119985933 4.6059 0.9968 1695838 ChemDiv3_000179 OC(=O)c1ccc2C(=O)c3ccccc3S(=O)(=O)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 I04 compound treatment 0.31 0.332 0.78 0.087 0.0975 0.27 0.444 0.46415785764623 0.9562267627325 1.1573 0.9164 1706757 ChemDiv3_000180 CCCN(CCC)C(=O)Cn1ccc(=N)c2ccccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 I05 compound treatment 0.0 0.0217 0.05 0.095 0.106 0.29 0.0 0.0201578576462297 0.0415278609273661 0.2208 0.7426 3019863 ChemDiv3_000181 OC(=O)c1ccc(cc1)c2ccc(Br)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 I06 compound treatment 0.0 0.0217 0.05 -0.087 -0.0765 -0.21 -0.143 -0.12284214235377 -0.253071109699062 -0.238 -0.7151 3117607 ChemDiv3_000182 C[N+](C)(CCOc1ccccc1)Cc2ccccc2.OC(=O)c1cc2ccccc2c(Br)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 I07 compound treatment 1.5 1.52 2.89 0.762 0.773 2.12 0.875 0.89515785764623 1.84414393993523 3.9598 0.9817 1103446 ChemDiv3_000183 OC(=O)C(Cc1ccccc1)NC=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 I08 compound treatment -0.069 -0.0473 -0.11 0.0 0.0105 0.03 -0.257 -0.23684214235377 -0.487926233135515 -0.3293 -0.6568 3019864 ChemDiv3_000184 NC(=S)/N=C/1\CCCCC1=C2CCCCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 I09 compound treatment 1.227 1.25 2.65 0.864 0.875 2.4 1.375 1.39515785764623 2.43825499903361 4.325 0.999 3117608 ChemDiv3_000185 Clc1ccc(cc1)S(=O)(=O)/N=C/2\SCCN2S(=O)(=O)c3ccc(Cl)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 I10 compound treatment 0.212 0.234 0.55 -0.067 -0.0565 -0.16 -0.04 -0.0198421423537703 -0.0408774455415649 0.2042 0.3566 3019865 ChemDiv3_000186 NC(=O)c1ccc[n+](CC(=O)N(CC=C)CC=C)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 I11 compound treatment -0.8 -0.778 -1.83 -1.048 -1.04 -2.85 -1.176 -1.15584214235377 -2.3811881492592 -4.0778 -0.9847 1008424 ChemDiv3_000187 Nc1ccc(Sc2ccc(N)cc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 I12 compound treatment 1.667 1.69 3.02 0.96 0.971 2.67 1.85 1.87015785764623 2.74704427577671 4.8676 0.9986 3117609 ChemDiv3_000188 CC(C)(C)OC(=O)C[n+]1ccc(cc1)C(=O)N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 I13 compound treatment 0.575 0.597 1.4 0.107 0.118 0.32 0.581 0.60115785764623 1.23846493738859 1.7119 0.9012 1590292 ChemDiv3_000189 Cc1ccc(cc1)C(=O)Oc2cc(C)cc(OC(=O)c3ccc(C)cc3)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 I14 compound treatment 0.231 0.253 0.59 0.125 0.136 0.37 0.483 0.50315785764623 1.03657193653971 1.1566 0.9241 3019866 ChemDiv3_000190 Brc1ccc2[n+](C/C=C/c3ccccc3)cccc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 I15 compound treatment 1.083 1.1 2.5 0.667 0.678 1.86 0.448 0.46815785764623 0.964467293379393 3.0746 0.9425 2121292 ChemDiv3_000191 Clc1ccc(cc1Cl)S(=O)(=O)Cc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 I16 compound treatment -0.037 -0.0153 -0.04 -0.13 -0.119 -0.33 -0.222 -0.20184214235377 -0.415821589975201 -0.4504 -0.8483 1483300 ChemDiv3_000192 COc1ccc(Cl)c(NCCC(=O)O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 I17 compound treatment 0.5 0.522 1.23 0.6 0.611 1.68 0.379 0.39915785764623 0.822318139720487 2.1518 0.9627 1243544 ChemDiv3_000193 CCOc1ccc(cc1OC)C2(CC(=O)Nc3ccccc3)C(=O)c4ccccc4C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 I18 compound treatment 0.458 0.48 1.13 0.227 0.238 0.65 0.357 0.37715785764623 0.776995221162575 1.4769 0.9732 1632789 ChemDiv3_000194 O=C(Nc1cccc2ccccc12)c3cc4ccccc4oc3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 I19 compound treatment 0.042 0.0637 0.15 -0.182 -0.171 -0.47 0.059 0.0791578576462297 0.163075687969039 -0.0914 -0.1756 1020326 ChemDiv3_000195 CCOC(=O)C1=C(O)c2ccccc2C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 I20 compound treatment 0.04 0.0617 0.15 0.038 0.0485 0.13 0.167 0.18715785764623 0.385570015435153 0.3834 0.8853 1160580 ChemDiv3_000196 OC(=O)C(Cc1cnc[nH]1)N2C(=O)c3ccccc3C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 I21 compound treatment 0.826 0.848 1.99 0.818 0.829 2.28 0.595 0.61515785764623 1.26730679465271 3.1974 0.9745 1223725 ChemDiv3_000197 OC(=O)CC1(CC2CC3C1)CC(CC(=O)O)(C2)C3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 I22 compound treatment 1.964 1.99 3.21 1.308 1.32 3.16 1.548 1.56815785764623 2.56278045578304 5.1557 0.9952 3019868 ChemDiv3_000198 OC(=O)c1ccc(C(=O)O)c(c1)c2nc3ccccc3s2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 I23 mock treatment -0.043 -0.0213 -0.05 -0.042 -0.0315 -0.09 0.031 0.0511578576462297 0.105391973440788 -0.018 -0.1242 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 I24 mock treatment -0.172 -0.15 -0.35 0.0 0.0105 0.03 0.244 0.26415785764623 0.544200230387845 0.1267 0.1951 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 J01 compound treatment 0.813 0.835 1.96 0.462 0.473 1.3 0.516 0.53615785764623 1.10455631437658 2.521 0.9695 3117610 ChemDiv3_000199 N/N=C(\C(=O)O)/c1ccccc1N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 J02 compound treatment 1.571 1.59 2.95 2.038 2.05 3.78 2.071 2.09115785764623 2.86101770527665 5.5337 0.9917 3019869 ChemDiv3_000200 O=C(C[n+]1ccc(C#N)cc1)c2ccc(NC(=O)c3ccccc3)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 J03 compound treatment 0.464 0.486 1.14 0.08 0.0905 0.25 -0.167 -0.14684214235377 -0.302514293580421 0.6286 0.5205 3117612 ChemDiv3_000201 O=C(/C=C/c1c[nH]c2ccccc12)N3CCCCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 J04 compound treatment 0.808 0.83 1.95 0.565 0.576 1.58 1.138 1.15815785764623 2.23809808428524 3.332 0.9904 1170304 ChemDiv3_000202 OC(=O)CCNc1cc(Cl)ccc1Oc2ccc(Cl)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 J05 compound treatment 0.129 0.151 0.35 0.636 0.647 1.78 0.424 0.44415785764623 0.915024109498034 1.7586 0.8665 3019870 ChemDiv3_000203 O=C(C[n+]1cccc(NC(=O)c2ccccc2)c1)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 J06 compound treatment 0.81 0.832 1.96 -0.036 -0.0255 -0.07 -0.069 -0.0488421423537703 -0.10062129273154 1.0311 0.526 1618034 ChemDiv3_000204 COc1ccc(cc1)N2C(=O)C3CC=CC(C)C3C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 J07 compound treatment 0.091 0.113 0.27 0.0 0.0105 0.03 -0.033 -0.0128421423537703 -0.026456516909502 0.1545 0.5766 3117613 ChemDiv3_000205 CCn1c(C)[n+](CC)c2cc(ccc12)S(=O)(=O)NC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 J08 compound treatment 0.8 0.822 1.93 0.292 0.303 0.83 1.0 1.02015785764623 2.10166052265064 2.8093 0.9447 1082227 ChemDiv3_000206 C(CSc1nc2ccccc2[nH]1)Sc3nc4ccccc4[nH]3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 J09 compound treatment 0.609 0.631 1.48 0.739 0.75 2.06 0.758 0.77815785764623 1.60310841851361 2.9712 0.9897 3019871 ChemDiv3_000207 Cc1ccc(cc1C)C(=O)c2ccc(C)c(C)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 J10 compound treatment 0.409 0.431 1.01 0.182 0.193 0.53 0.833 0.85315785764623 1.75761836814285 1.9051 0.9087 1921766 ChemDiv3_000208 CC(/N=C/c1ccccc1O)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 J11 compound treatment 0.556 0.578 1.36 0.708 0.719 1.97 0.667 0.68715785764623 1.41563634629679 2.7418 0.985 1340958 ChemDiv3_000209 CCN(CC)CCSc1nnc2c3ccccc3n(CC(=O)N)c2n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 J12 compound treatment 1.094 1.12 2.51 1.192 1.2 3.03 -0.11 -0.0898421423537703 -0.185086731862194 3.0904 0.7849 1421356 ChemDiv3_000210 O=C(Nc1nc(cs1)c2ccccc2)c3ccc(cc3)S(=O)(=O)N4CCCCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 J13 compound treatment 4.065 4.09 3.97 0.68 0.691 1.9 2.034 2.05415785764623 2.84297710669355 5.0289 0.96 3019898 ChemDiv3_000211 Oc1ccccc1/C=N/c2cccc(\N=C\c3ccccc3O)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 J14 compound treatment 0.308 0.33 0.78 0.667 0.678 1.86 0.289 0.30915785764623 0.636906200165392 1.8903 0.8938 3117614 ChemDiv3_000212 Clc1ccc2[nH]c(=O)nc(c3ccccc3)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 J15 compound treatment 0.345 0.367 0.86 0.458 0.469 1.29 0.559 0.57915785764623 1.19314201883068 1.9302 0.9869 1122932 ChemDiv3_000213 Oc1cc(cc(c1)C2CCCCC2)C3CCCCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 J16 compound treatment 0.32 0.342 0.8 0.042 0.0525 0.14 0.154 0.17415785764623 0.35878829083275 0.7545 0.846 3117615 ChemDiv3_000214 CC(=O)NC1=NN(C(=O)C)C(C)(CS(=O)(=O)c2ccc(C)cc2)S1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 J17 compound treatment -0.043 -0.0213 -0.05 -0.095 -0.0845 -0.23 -0.077 -0.0568421423537703 -0.117102354025326 -0.2306 -0.871 1730515 ChemDiv3_000215 CNc1ccc2cccc(Oc3ccc4cccc(O)c4n3)c2n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 J18 compound treatment 1.0 1.02 2.4 0.64 0.651 1.79 0.857 0.87715785764623 1.80706155202421 3.4629 0.9899 1591676 ChemDiv3_000216 Nc1cccc(NC(=O)CCC(=O)O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 J19 compound treatment 0.286 0.308 0.72 0.143 0.154 0.42 0.61 0.63015785764623 1.29820878457856 1.411 0.9132 3117616 ChemDiv3_000217 CC1(C)CC(CC(C)(C)N1)/N=C/c2ccco2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 J20 compound treatment 0.192 0.214 0.5 0.36 0.371 1.02 0.194 0.21415785764623 0.441193597301681 1.1327 0.9299 1528923 ChemDiv3_000218 CC(C)OC(=O)c1cccc(n1)C(=O)OC(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 J21 compound treatment 1.864 1.89 3.15 1.476 1.49 3.33 1.171 1.19115785764623 2.26835835108707 5.0498 0.9876 1320476 ChemDiv3_000219 OC(=O)CC(N1C(=O)c2ccccc2C1=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 J22 compound treatment 0.136 0.158 0.37 -0.273 -0.262 -0.72 -0.308 -0.28784214235377 -0.592992998883403 -0.5446 -0.5421 1009844 ChemDiv3_000220 Nc1cc(ccc1O)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 J23 mock treatment 0.0 0.0217 0.05 -0.174 -0.163 -0.45 -0.182 -0.16184214235377 -0.33341628350627 -0.4224 -0.752 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 J24 mock treatment -0.167 -0.145 -0.34 0.0 0.0105 0.03 0.021 0.0411578576462297 0.0847906468235548 -0.1317 -0.3727 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 K01 compound treatment -0.063 -0.0413 -0.1 0.185 0.196 0.54 -0.091 -0.0708421423537703 -0.145944211289452 0.1698 0.3004 1273679 ChemDiv3_000221 CCN(CC)CCOc1ccc2nc(sc2c1)N(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 K02 compound treatment 0.333 0.355 0.83 0.167 0.178 0.49 0.742 0.76215785764623 1.57014629592604 1.6699 0.9057 1202625 ChemDiv3_000222 OCCC1(CC2CC3CC(C2)C1)C3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 K03 compound treatment 0.28 0.302 0.71 0.577 0.588 1.61 0.563 0.58315785764623 1.20138254947757 2.0354 0.9539 1450413 ChemDiv3_000223 CS(=O)(=O)CS(=O)(=O)C1=C(C2CCN1CC2)N3CCOCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 K04 compound treatment 0.25 0.272 0.64 0.375 0.386 1.06 0.1 0.12015785764623 0.247541127099694 1.1235 0.8905 1353143 ChemDiv3_000224 CC(C)N(C(C)C)C(=O)Cn1ccc(=N)c2ccccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 K05 compound treatment 0.64 0.662 1.56 0.48 0.491 1.35 0.533 0.55315785764623 1.13957856962587 2.3348 0.9921 3117617 ChemDiv3_000225 CCCCc1ccc(CC(=O)O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 K06 compound treatment -0.036 -0.0143 -0.03 0.0 0.0105 0.03 0.548 0.56815785764623 1.17048055955172 0.673 0.5746 3019901 ChemDiv3_000226 CC[n+]1cccc(c1)c2nc3ccccc3o2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 K07 compound treatment -0.886 -0.864 -2.03 -0.607 -0.596 -1.64 -0.658 -0.63784214235377 -1.31403943048655 -2.8788 -0.9847 1058991 ChemDiv3_000227 CCc1ccc(CC(=S)N2CCOCC2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 K08 compound treatment 0.167 0.189 0.44 0.167 0.178 0.49 -0.121 -0.10084214235377 -0.20774819114115 0.4179 0.6044 1049850 ChemDiv3_000228 C(N1CCN(CC1)c2ccccc2)N3CCN(CC3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 K09 compound treatment 1.222 1.24 2.64 0.852 0.863 2.37 0.553 0.57315785764623 1.18078122286034 3.5771 0.9558 1529951 ChemDiv3_000229 COc1ccc2N(C)C(=O)C(C)(CC#N)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 K10 compound treatment 0.129 0.151 0.35 0.0 0.0105 0.03 0.306 0.32615785764623 0.671928455414688 0.6093 0.8015 3117618 ChemDiv3_000230 NC(=O)c1cc[n+](CC(=O)N(CC=C)CC=C)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 K11 compound treatment -0.156 -0.134 -0.32 -0.152 -0.141 -0.39 -0.167 -0.14684214235377 -0.302514293580421 -0.5815 -0.9937 1049796 ChemDiv3_000231 C[n+]1ccc(cc1)c2cc[n+](C)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 K12 compound treatment 0.833 0.855 2.01 0.677 0.688 1.89 0.25 0.27015785764623 0.556561026358185 2.5728 0.9142 3117619 ChemDiv3_000232 O/N=C/c1ccc[n+](C/C=C/c2ccccc2)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 K13 compound treatment 0.485 0.507 1.19 0.615 0.626 1.72 0.484 0.50415785764623 1.03863206920143 2.2802 0.9764 1377603 ChemDiv3_000233 Cc1cccc(NC(=O)c2cccc(c2)C(=O)Nc3cccc(C)c3)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 K14 compound treatment 0.115 0.137 0.32 0.438 0.449 1.23 0.621 0.64115785764623 1.32087024385752 1.6598 0.9045 3117620 ChemDiv3_000234 NC(=O)NC(=O)C[n+]1ccc(/C=N/O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 K15 compound treatment 0.348 0.37 0.87 0.615 0.626 1.72 -0.018 0.0021578576462297 0.00444547301634711 1.497 0.7771 1086380 ChemDiv3_000235 Brc1ccc(cc1)S(=O)(=O)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 K16 compound treatment 0.231 0.253 0.59 0.64 0.651 1.79 0.406 0.42615785764623 0.877941721587016 1.8821 0.9056 3117621 ChemDiv3_000236 OC(=O)CN(CCc1ccccc1)CC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 K17 compound treatment 0.6 0.622 1.46 0.16 0.171 0.47 0.389 0.40915785764623 0.84291946633772 1.6015 0.9142 1677145 ChemDiv3_000237 O=C1C(C(C2C(=O)c3ccccc3C2=O)c4ccccc4)C(=O)c5ccccc15 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 K18 compound treatment 0.462 0.484 1.14 0.364 0.375 1.03 -0.078 -0.0578421423537703 -0.119162486687049 1.1823 0.7683 1190677 ChemDiv3_000238 CCN(CC)c1ccc2cc(C(=O)Nc3ccccc3)c(=N)oc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 K19 compound treatment 0.457 0.479 1.13 0.333 0.344 0.94 0.7 0.72015785764623 1.48362072413366 2.0517 0.9826 3019902 ChemDiv3_000239 CCC(=O)c1ccc2cc(OC)ccc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 K20 compound treatment 1.321 1.34 2.74 0.971 0.982 2.7 1.139 1.15915785764623 2.23902763439655 4.4312 0.9961 1231229 ChemDiv3_000240 CCCCC(N1C(=O)c2ccccc2C1=O)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 K21 compound treatment -0.462 -0.44 -1.04 -0.538 -0.527 -1.45 -0.24 -0.21984214235377 -0.45290397788622 -1.6963 -0.9229 1111942 ChemDiv3_000241 CN(C)CCC(=O)c1ccc(Br)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 K22 compound treatment 0.103 0.125 0.29 0.25 0.261 0.72 0.421 0.44115785764623 0.908843711512865 1.1074 0.9278 3019922 ChemDiv3_000242 Cc1cc(NC(=O)c2ccc(N)cc2)c(N)cc1N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 K23 mock treatment 0.121 0.143 0.34 -0.185 -0.174 -0.48 0.222 0.24215785764623 0.498877311829933 0.205 0.2666 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 K24 mock treatment 0.195 0.217 0.51 0.103 0.114 0.31 -0.014 0.0061578576462297 0.0126860036632402 0.4817 0.8059 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 L01 compound treatment 0.857 0.879 2.07 0.636 0.647 1.78 0.153 0.17315785764623 0.356728158171027 2.425 0.8822 3117622 ChemDiv3_000243 CC(=O)Nc1ccc(NC(=O)/C=N/O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 L02 compound treatment 1.148 1.17 2.57 0.63 0.641 1.76 0.297 0.31715785764623 0.653387261459178 2.8769 0.904 3117623 ChemDiv3_000244 O=C(C[n+]1cccc(c1)C(=O)Nc2ccccc2)c3ccc(cc3)N4C(=O)c5ccccc5C4=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 L03 compound treatment -0.037 -0.0153 -0.04 0.077 0.0875 0.24 -0.133 -0.11284214235377 -0.232469783081829 -0.0162 -0.0481 3019923 ChemDiv3_000245 CC1(C)CC(CC(C)(C)N1)NC(=O)/C=C/C(=O)NC2CC(C)(C)NC(C)(C)C2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 L04 compound treatment 0.139 0.161 0.38 0.462 0.473 1.3 0.308 0.32815785764623 0.676048720738135 1.3582 0.8983 1260714 ChemDiv3_000246 CC(C)(C)c1ccc(O)c(CN2CCN(CC2)c3ccccc3)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 L05 compound treatment 0.375 0.397 0.93 0.0 0.0105 0.03 0.462 0.48215785764623 0.993309150643519 1.1289 0.8282 3019924 ChemDiv3_000247 CC(C)N1C(=O)N(C(=CC1(C)C)C)c2ccc(C)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 L06 compound treatment 1.208 1.23 2.63 0.826 0.837 2.3 0.929 0.94915785764623 1.95539110366829 3.9751 0.9929 1635573 ChemDiv3_000248 COc1ccc(cc1CN2CCOCC2)C(=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 L07 compound treatment 0.074 0.0957 0.23 0.464 0.475 1.3 -0.104 -0.0838421423537703 -0.172725935891855 0.783 0.5868 1417227 ChemDiv3_000249 C1CN(CCO1)c2ccc(Nc3ccnc4cc5ccccc5cc34)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 L08 compound treatment 0.774 0.796 1.87 0.5 0.511 1.4 0.469 0.48915785764623 1.00773007927558 2.4724 0.9707 3019925 ChemDiv3_000250 Brc1ccc(cc1)N(CN2C(=O)c3ccccc3C2=O)C(=O)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 L09 compound treatment 0.429 0.451 1.06 0.821 0.832 2.28 0.771 0.79115785764623 1.62989014311601 2.8723 0.9574 1196316 ChemDiv3_000251 COc1ccc(cc1)C(=O)Nc2ccc(cc2)S(=O)(=O)Nc3nccnc3OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 L10 compound treatment 0.625 0.647 1.52 0.731 0.742 2.04 -0.063 -0.0428421423537703 -0.0882604967612002 2.0037 0.7875 1401655 ChemDiv3_000252 CCSC1=C(C#N)C(C(=C(C)N1)C(=O)Nc2ccccc2)c3cccs3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 L11 compound treatment -0.364 -0.342 -0.81 -0.429 -0.418 -1.15 -0.268 -0.24784214235377 -0.510587692414472 -1.4236 -0.953 1010418 ChemDiv3_000253 Oc1ccc(cc1)S(=O)(=O)c2ccc(O)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 L12 compound treatment 0.78 0.802 1.89 0.921 0.932 2.56 0.619 0.63915785764623 1.31674997853407 3.3268 0.9668 1538510 ChemDiv3_000254 CCOC(=O)n1c(=O)oc2cc(Cl)ccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 L13 compound treatment 0.633 0.655 1.54 0.212 0.223 0.61 0.344 0.36415785764623 0.750213496560172 1.6753 0.9211 1642025 ChemDiv3_000255 CCOC(=O)Nc1cc(=O)c2ccccc2o1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 L14 compound treatment 0.519 0.541 1.27 0.889 0.9 2.47 0.452 0.47215785764623 0.972707824026286 2.7229 0.9246 1641183 ChemDiv3_000256 O=C(COC(=O)c1cc2ccccc2oc1=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 L15 compound treatment 0.074 0.0957 0.23 0.037 0.0475 0.13 -0.033 -0.0128421423537703 -0.026456516909502 0.1901 0.7267 3019926 ChemDiv3_000257 O/N=C(\c1ccccc1)/C2(CC3CC4CC(C3)C2)C4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 L16 compound treatment 0.068 0.0897 0.21 0.5 0.511 1.4 0.462 0.48215785764623 0.993309150643519 1.5052 0.8691 3117624 ChemDiv3_000258 CC[n+]1c(/C=C\2/CC(C)(C)CC(=C2)C)oc3ccccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 L17 compound treatment -0.348 -0.326 -0.77 -0.227 -0.216 -0.59 -0.032 -0.0118421423537703 -0.0243963842477787 -0.8007 -0.8242 1920076 ChemDiv3_000259 Cc1cc(C)c2ccc(/C=N/O)nc2c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 L18 compound treatment 0.682 0.704 1.66 0.522 0.533 1.46 0.654 0.67415785764623 1.38885462169439 2.6024 0.9972 3117625 ChemDiv3_000260 CC[n+]1c(/C=C/2\CC(C)CC(=C2)C)sc3ccccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 L19 compound treatment 0.345 0.367 0.86 0.1 0.111 0.3 0.3 0.32015785764623 0.659567659444348 1.0542 0.9349 1315100 ChemDiv3_000261 CSc1nc2ccccc2n1CN(C)Cc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 L20 compound treatment 0.579 0.601 1.41 0.074 0.0845 0.23 0.306 0.32615785764623 0.671928455414688 1.3379 0.8458 1305784 ChemDiv3_000262 COC(=O)c1cccc(n1)C(=O)Oc2ccc(OC(=O)c3cccc(n3)C(=O)OC)c(Cl)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 L21 compound treatment 0.172 0.194 0.46 -0.1 -0.0895 -0.25 0.182 0.20215785764623 0.416472005361002 0.3616 0.5442 1433025 ChemDiv3_000263 Cc1cc(cc(C)c1N)C2(CCCCC2)c3cc(C)c(N)c(C)c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 L22 compound treatment 0.414 0.436 1.02 0.593 0.604 1.66 0.179 0.19915785764623 0.410291607375832 1.7861 0.8965 1464584 ChemDiv3_000264 CN(C)c1ccc(cc1)C(O)C(=O)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 L23 mock treatment 0.031 0.0527 0.12 -0.03 -0.0195 -0.05 -0.413 -0.39284214235377 -0.809306928364346 -0.4266 -0.5199 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 L24 mock treatment 0.0 0.0217 0.05 -0.135 -0.124 -0.34 0.025 0.0451578576462297 0.0930311774704479 -0.1143 -0.3193 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 M01 compound treatment 1.655 1.68 3.01 0.609 0.62 1.7 0.517 0.53715785764623 1.1066164470383 3.3588 0.9254 1660133 ChemDiv3_000265 CC1=CC(=O)OC1Cc2ccc3ccccc3n2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 M02 compound treatment 0.48 0.502 1.18 0.087 0.0975 0.27 0.267 0.28715785764623 0.59158328160748 1.1776 0.8742 1710588 ChemDiv3_000266 CC(=O)Nc1nc(cs1)C2(CC3CC4CC(C3)C2)C4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 M03 compound treatment 0.769 0.791 1.86 0.667 0.678 1.86 0.63 0.65015785764623 1.33941143781303 2.922 0.9896 3117626 ChemDiv3_000267 C/N=C\1/S/C(=C\c2cn(CC(=O)O)c3ccccc23)/C(=O)N1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 M04 compound treatment 0.029 0.0507 0.12 0.391 0.402 1.1 0.407 0.42715785764623 0.880001854248739 1.2139 0.8571 3019928 ChemDiv3_000268 CC(C)(C)NC(=O)C[n+]1cccc(/C=N/O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 M05 compound treatment 0.542 0.564 1.33 1.045 1.06 2.84 0.089 0.10915785764623 0.224879667820737 2.5345 0.8068 3117629 ChemDiv3_000269 CC(=O)OC1CCC(CC1)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 M06 compound treatment -0.762 -0.74 -1.74 -0.474 -0.463 -1.27 -0.621 -0.60084214235377 -1.23781452200279 -2.4554 -0.9871 3019929 ChemDiv3_000270 CC(=O)Nc1sc2CCCCc2c1SC#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 M07 compound treatment -0.208 -0.186 -0.44 0.0 0.0105 0.03 0.192 0.21215785764623 0.437073331978235 0.016 0.0258 3117630 ChemDiv3_000271 CCC1(CC)C(=[N+](C)c2ccccc21)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 M08 compound treatment -0.417 -0.395 -0.93 -0.261 -0.25 -0.69 -0.467 -0.44684214235377 -0.920554092097403 -1.4658 -0.9914 1692026 ChemDiv3_000272 CC1(C)CC(CC(C)(C)N1)NC(=O)c2ccccc2C(=O)NC3CC(C)(C)NC(C)(C)C3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 M09 compound treatment 0.435 0.457 1.07 0.476 0.487 1.34 0.5 0.52015785764623 1.071594191789 2.0108 0.9943 3019876 ChemDiv3_000273 CC[n+]1c(C)sc(c1c2ccccc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 M10 compound treatment 1.923 1.94 3.18 2.227 2.24 3.9 2.0 2.02015785764623 2.82604773894042 5.7189 0.9911 3117631 ChemDiv3_000274 NC(=O)c1ccc[n+](CC(=O)N2CCCCC2)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 M11 compound treatment 1.125 1.15 2.55 1.318 1.33 3.17 1.636 1.65615785764623 2.62040807780932 4.8122 0.995 1141301 ChemDiv3_000275 COC(=O)Nc1ccc(cc1)S(=O)(=O)N(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 M12 compound treatment 1.464 1.49 2.86 1.12 1.13 2.94 1.1 1.12015785764623 2.20217387514633 4.6202 0.9924 3117632 ChemDiv3_000276 O/N=C/c1cc[n+](CCC(=O)NCc2ccccc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 M13 compound treatment 0.919 0.941 2.21 0.885 0.896 2.46 0.757 0.77715785764623 1.60104828585188 3.6227 0.9854 3019878 ChemDiv3_000277 Cc1cccc(NC(=O)/C=C/c2ccccc2)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 M14 compound treatment 0.037 0.0587 0.14 0.077 0.0875 0.24 -0.209 -0.18884214235377 -0.389039865372798 -0.0061 -0.0127 3117633 ChemDiv3_000278 OC(=O)c1ccccc1NC(=O)C[n+]2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 M15 compound treatment 0.32 0.342 0.8 0.348 0.359 0.99 0.467 0.48715785764623 1.00360981395214 1.6123 0.9953 1048436 ChemDiv3_000279 O=C(Nc1ccccc1)C2CCCCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 M16 compound treatment 0.52 0.542 1.27 0.632 0.643 1.77 0.035 0.0551578576462297 0.113632504087681 1.8206 0.835 1410422 ChemDiv3_000280 CCNc1c(N)c(=O)oc2ccccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 M17 compound treatment 0.286 0.308 0.72 0.238 0.249 0.68 0.071 0.0911578576462297 0.187797279909719 0.9206 0.9091 3019903 ChemDiv3_000281 Nc1nonc1c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 M18 compound treatment -0.045 -0.0233 -0.05 0.238 0.249 0.68 0.28 0.30015785764623 0.618365006209883 0.7196 0.7797 3019904 ChemDiv3_000282 CC(C)C1=CCC(C)/C(=C\c2ccc(Cl)cc2)/C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 M19 compound treatment 0.783 0.805 1.89 0.217 0.228 0.63 1.857 1.87715785764623 2.75089682959282 3.0421 0.8954 1010017 ChemDiv3_000283 O=C1C=CC(=O)N1c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 M20 compound treatment 0.318 0.34 0.8 0.286 0.297 0.81 0.233 0.25315785764623 0.521538771108889 1.2329 0.9826 1922526 ChemDiv3_000284 Brc1ccccc1c2nc3ccccc3c4nc5ccccc5n24 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 M21 compound treatment 1.043 1.06 2.45 0.955 0.966 2.65 1.947 1.96715785764623 2.79895953974855 4.5645 0.9986 1409537 ChemDiv3_000285 Nc1ccc(cc1)C(=O)CC(=O)Nc2ccc(Cl)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 M22 compound treatment 0.211 0.233 0.55 0.304 0.315 0.86 0.771 0.79115785764623 1.62989014311601 1.756 0.9125 1104285 ChemDiv3_000286 OC(=O)c1cc2ccc3cccc4ccc(c1)c2c34 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 M23 mock treatment 0.087 0.109 0.26 -0.045 -0.0345 -0.09 0.059 0.0791578576462297 0.163075687969039 0.1871 0.5889 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 M24 mock treatment 0.048 0.0697 0.16 0.0 0.0105 0.03 0.028 0.0481578576462297 0.0992115754556177 0.1686 0.8703 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 N01 compound treatment 0.645 0.667 1.57 0.08 0.0905 0.25 0.586 0.60615785764623 1.2487656006972 1.7701 0.8762 3019905 ChemDiv3_000287 C/C(=C/C(=O)O)/C=C/c1ccccc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 N02 compound treatment 0.875 0.897 2.11 1.0 1.01 2.78 1.658 1.67815785764623 2.63427440525147 4.3419 0.9935 1113098 ChemDiv3_000288 O=C(Oc1ccccc1OC(=O)c2ccccc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 N03 compound treatment 0.321 0.343 0.81 0.56 0.571 1.57 0.571 0.59115785764623 1.21786361077136 2.0736 0.9678 1455237 ChemDiv3_000289 S=C1NCN(CN1)C2CCCCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 N04 compound treatment 0.833 0.855 2.01 0.913 0.924 2.54 0.542 0.56215785764623 1.15811976358138 3.2945 0.9581 1652365 ChemDiv3_000290 CC(C)c1cc(CN2CCN(CC2)c3ccccc3)c(O)c(CN4CCN(CC4)c5ccccc5)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 N05 compound treatment 0.25 0.272 0.64 0.364 0.375 1.03 0.333 0.35315785764623 0.727552037281216 1.3832 0.9788 3019907 ChemDiv3_000291 CN(C)C/C(=N/O)/C(=O)Nc1ccc(C)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 N06 compound treatment 0.826 0.848 1.99 0.478 0.489 1.34 0.583 0.60315785764623 1.24258520271204 2.6437 0.977 1498499 ChemDiv3_000292 COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3)cc2)nc(OC)n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 N07 compound treatment 0.217 0.239 0.56 0.429 0.44 1.21 0.313 0.33315785764623 0.686349384046751 1.4177 0.9462 1034347 ChemDiv3_000293 N#CCCn1nnc2ccccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 N08 compound treatment 0.346 0.368 0.86 0.018 0.0285 0.08 0.362 0.38215785764623 0.787295884471191 0.9992 0.8524 3117634 ChemDiv3_000294 CC(=O)N(CN1C(=O)c2ccccc2C1=O)c3ccc4ccccc4c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 N09 compound treatment 0.3 0.322 0.76 0.087 0.0975 0.27 -0.079 -0.0588421423537703 -0.121222619348773 0.5216 0.6425 1051930 ChemDiv3_000295 C(c1ccccc1)n2ccc3ccccc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 N10 compound treatment 0.68 0.702 1.65 0.542 0.553 1.52 0.919 0.93915785764623 1.93478977705106 2.9466 0.9948 1022496 ChemDiv3_000296 OC(=O)CCCc1ccc2ccc3cccc4ccc1c2c34 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 N11 compound treatment 0.692 0.714 1.68 0.739 0.75 2.06 0.829 0.84915785764623 1.74937783749596 3.1684 0.9959 1579194 ChemDiv3_000297 CN(C)C(=O)c1ccc(Oc2ccc(cc2)C(=O)N(C)C)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 N12 compound treatment 0.077 0.0987 0.23 -0.348 -0.337 -0.93 -0.467 -0.44684214235377 -0.920554092097403 -0.9328 -0.7029 1676465 ChemDiv3_000298 Clc1ccc(cc1)C(=O)n2c(=O)oc3cc(Cl)ccc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 N13 compound treatment 0.207 0.229 0.54 0.091 0.102 0.28 0.16 0.18015785764623 0.37114908680309 0.6859 0.9653 1542255 ChemDiv3_000299 CCOC(=O)c1c(O)cc(C)cc1Nc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 N14 compound treatment 0.259 0.281 0.66 0.52 0.531 1.46 0.065 0.0851578576462297 0.175436483939379 1.3241 0.8225 3117635 ChemDiv3_000300 O=C(C[n+]1ccccc1)c2cc3ccccc3oc2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 N15 compound treatment 0.44 0.462 1.09 0.591 0.602 1.65 0.167 0.18715785764623 0.385570015435153 1.8039 0.8953 1382153 ChemDiv3_000301 O=C1N(CC2(CC3CC4CC(C3)C2)C4)C(=O)c5ccccc15 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 N16 compound treatment 1.538 1.56 2.92 2.13 2.14 3.84 2.077 2.09715785764623 2.86390653334162 5.5549 0.9905 1667966 ChemDiv3_000302 O=C(Nc1ccc(cc1)c2nc3cc(NC(=O)C4CCCCC4)ccc3o2)C5CCCCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 N17 compound treatment 0.043 0.0647 0.15 -0.087 -0.0765 -0.21 0.0 0.0201578576462297 0.0415278609273661 -0.0095 -0.0362 3019932 ChemDiv3_000303 COC(=O)c1cc2cc(Br)ccc2oc1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 N18 compound treatment -0.826 -0.804 -1.89 -0.591 -0.58 -1.59 -0.5 -0.47984214235377 -0.988538469934271 -2.584 -0.9697 1508788 ChemDiv3_000304 CC(=O)Nc1ccc2oc3ccccc3c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 N19 compound treatment -0.143 -0.121 -0.29 -0.3 -0.289 -0.8 -0.032 -0.0118421423537703 -0.0243963842477787 -0.6381 -0.7548 3019933 ChemDiv3_000305 NC(=O)CSc1nc2ccccc2s1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 N20 compound treatment 0.077 0.0987 0.23 0.037 0.0475 0.13 0.031 0.0511578576462297 0.105391973440788 0.2703 0.9436 1682374 ChemDiv3_000306 COC(=O)c1cccc(n1)C(=O)Nc2ccc(F)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 N21 compound treatment 0.682 0.704 1.66 0.25 0.261 0.72 0.625 0.64515785764623 1.32911077450441 2.1364 0.9536 1467868 ChemDiv3_000307 Cc1ccc(NC(=O)C2(CC3CC4CC(C3)C2)C4)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 N22 compound treatment -0.095 -0.0733 -0.17 0.235 0.246 0.67 -0.059 -0.0388421423537703 -0.0800199661143071 0.2437 0.3477 3019936 ChemDiv3_000308 O=C/1OC(=N\C1=C/c2ccco2)c3ccc(cc3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 N23 mock treatment 0.0 0.0217 0.05 0.0 0.0105 0.03 0.0 0.0201578576462297 0.0415278609273661 0.0701 0.9762 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 N24 mock treatment -0.241 -0.219 -0.52 -0.083 -0.0725 -0.2 -0.077 -0.0568421423537703 -0.117102354025326 -0.4805 -0.8499 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 O01 compound treatment 7.824 7.85 4.5 5.5 5.51 4.93 6.278 6.29815785764623 3.79763510930244 7.6384 0.9944 3117636 ChemDiv3_000309 NNc1nc(cc(n1)c2ccccc2O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 O02 compound treatment 0.56 0.582 1.37 0.481 0.492 1.35 0.627 0.64715785764623 1.33323103982786 2.3395 0.9999 3019937 ChemDiv3_000310 CCCc1[nH]c(Br)nc1c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 O03 compound treatment 0.217 0.239 0.56 0.037 0.0475 0.13 0.0 0.0201578576462297 0.0415278609273661 0.4235 0.7329 1573334 ChemDiv3_000311 COc1nsnc1N2CCOCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 O04 compound treatment -0.04 -0.0183 -0.04 -0.069 -0.0585 -0.16 0.061 0.0811578576462297 0.167195953292486 -0.0211 -0.0896 3117637 ChemDiv3_000312 CN(C)C(=O)C[n+]1cccc(/C=N/O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 O05 compound treatment 1.12 1.14 2.54 0.5 0.511 1.4 0.545 0.56515785764623 1.16430016156655 2.9485 0.9431 1280359 ChemDiv3_000313 CCCCC1CCC(CC1)c2ccc(cc2)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 O06 compound treatment 0.154 0.176 0.41 0.08 0.0905 0.25 -0.022 -0.0018421423537703 -0.00379505763054598 0.38 0.7879 3019939 ChemDiv3_000314 C[n+]1ccccc1c2nc3ccccc3s2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 O07 compound treatment 0.097 0.119 0.28 0.318 0.329 0.9 1.588 1.60815785764623 2.58941482262905 2.1774 0.7899 1372721 ChemDiv3_000315 CCCCC1CCC(CC1)C(=O)Oc2ccc(OCC)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 O08 compound treatment 0.357 0.379 0.89 0.353 0.364 1.0 6.596 6.61615785764623 3.83053162516676 3.3026 0.8139 1559693 ChemDiv3_000316 CCOC(=O)c1[nH]c2ccc(OCC)cc2c1CCCN3C(=O)c4ccccc4C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 O09 compound treatment 0.615 0.637 1.5 0.24 0.251 0.69 0.511 0.53115785764623 1.09425565106796 1.8939 0.9573 1672292 ChemDiv3_000317 COC(=O)c1ccc2n(CCO)c(C)nc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 O10 compound treatment 0.37 0.392 0.92 0.481 0.492 1.35 0.077 0.0971578576462297 0.200158075880058 1.4273 0.8665 3117638 ChemDiv3_000318 CC(C)(C)CC[n+]1ccc(cc1)C(=O)N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 O11 compound treatment -0.656 -0.634 -1.49 -0.56 -0.549 -1.51 -0.123 -0.10284214235377 -0.211868456464597 -1.8555 -0.8698 3019783 ChemDiv3_000319 CN1C(N(C)c2ccccc12)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 O12 compound treatment 2.863 2.88 3.62 1.513 1.52 3.36 0.219 0.23915785764623 0.492696913844763 4.3196 0.8692 3019784 ChemDiv3_000320 CC(C)(C)CC[n+]1ccc(/C=N/O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 O13 compound treatment 1.848 1.87 3.14 0.04 0.0505 0.14 1.133 1.15315785764623 2.23343834395965 3.1814 0.8254 1564111 ChemDiv3_000321 Cc1ccc(cc1)C(=O)c2ccc(Oc3ccccc3)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 O14 compound treatment 0.385 0.407 0.96 0.4 0.411 1.13 0.436 0.45615785764623 0.939745701438714 1.7462 0.9965 1011033 ChemDiv3_000322 Cc1nc(N)c(nc1C)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 O15 compound treatment -0.417 -0.395 -0.93 -0.208 -0.197 -0.54 -0.139 -0.11884214235377 -0.244830579052169 -0.9916 -0.898 1628748 ChemDiv3_000323 CN(CC(=O)C1=C(C(=O)c2ccccc2C1=O)c3ccc(Br)cc3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 O16 compound treatment -0.2 -0.178 -0.42 -0.095 -0.0845 -0.23 0.25 0.27015785764623 0.556561026358185 -0.0549 -0.0747 1540210 ChemDiv3_000324 Nc1c(N2CCOCC2)c3ccccc3oc1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 O17 compound treatment 0.273 0.295 0.69 0.565 0.576 1.58 0.133 0.15315785764623 0.315525504936562 1.4954 0.852 1072203 ChemDiv3_000325 CCCn1c2ccccc2c3ccccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 O18 compound treatment -0.143 -0.121 -0.29 0.0 0.0105 0.03 -0.31 -0.28984214235377 -0.597113264206849 -0.4928 -0.7439 3019785 ChemDiv3_000326 COc1ccc(/C=C/2\C(C)CC=C(C(C)C)C2=O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 O19 compound treatment -0.045 -0.0233 -0.05 0.417 0.428 1.17 0.129 0.14915785764623 0.307284974289669 0.824 0.6779 1084080 ChemDiv3_000327 CC[n+]1ccc(C)c2ccccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 O20 compound treatment 0.222 0.244 0.57 0.37 0.381 1.05 0.472 0.49215785764623 1.01391047726075 1.52 0.9711 1594899 ChemDiv3_000328 COC(=O)CNC(=O)c1cc(OC)c(OC)c(OC)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 O21 compound treatment 1.818 1.84 3.12 1.261 1.27 3.11 1.297 1.31715785764623 2.37655077181215 4.9664 0.9928 1181132 ChemDiv3_000329 O=C(NCC1(CC2CC3CC(C2)C1)C3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 O22 compound treatment 0.767 0.789 1.86 0.815 0.826 2.27 0.524 0.54415785764623 1.12103737567036 3.028 0.9651 1124218 ChemDiv3_000330 CCc1nc(C)ccc1OCC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 O23 mock treatment 0.0 0.0217 0.05 -0.083 -0.0725 -0.2 -0.051 -0.0308421423537703 -0.0635389048205209 -0.1222 -0.5682 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 O24 mock treatment 0.074 0.0957 0.23 0.125 0.136 0.37 0.125 0.14515785764623 0.299044443642775 0.5176 0.9803 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 P01 compound treatment 0.144 0.166 0.39 0.618 0.629 1.73 0.743 0.76315785764623 1.57220642858776 2.1298 0.8995 1003174 ChemDiv3_000331 CC(O)c1ccc(Oc2ccc(cc2)C(C)O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 P02 compound treatment 0.31 0.332 0.78 0.067 0.0775 0.21 0.516 0.53615785764623 1.10455631437658 1.2112 0.8847 3019787 ChemDiv3_000332 CN(C)c1ccc(/C=N/c2ccccc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 P03 compound treatment 1.286 1.31 2.71 1.233 1.24 3.07 1.767 1.78715785764623 2.70002811514769 4.8966 0.9981 1340347 ChemDiv3_000333 CC(C)(C)c1cc(CN2CCN(CCC#N)CC2)cc(c1O)C(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 P04 compound treatment 0.519 0.541 1.27 0.462 0.473 1.3 0.37 0.39015785764623 0.803776945764978 1.948 0.9802 3019803 ChemDiv3_000334 COc1cccc2s/c(=N/C(=O)CC3(CC4CC5CC(C4)C3)C5)/n(C)c12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 P05 compound treatment 0.0 0.0217 0.05 0.174 0.185 0.51 -0.014 0.0061578576462297 0.0126860036632402 0.3295 0.6463 1922875 ChemDiv3_000335 CCN(CC)C(=O)C1(CC2CC3C1)CC(C2)CC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 P06 compound treatment 0.667 0.689 1.62 0.545 0.556 1.53 0.654 0.67415785764623 1.38885462169439 2.6185 0.998 3117639 ChemDiv3_000336 O/N=C/c1cccc[n+]1CC=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 P07 compound treatment 0.786 0.808 1.9 0.333 0.344 0.94 0.951 0.97115785764623 2.0007140222262 2.7971 0.9592 1035295 ChemDiv3_000337 CC(C)(C)N1C(=O)c2ccccc2C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 P08 compound treatment -0.037 -0.0153 -0.04 0.12 0.131 0.36 0.0 0.0201578576462297 0.0415278609273661 0.2102 0.5793 1005478 ChemDiv3_000338 Nc1ccc(Oc2ccccc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 P09 compound treatment 0.281 0.303 0.71 0.03 0.0405 0.11 0.262 0.28215785764623 0.581282618298864 0.811 0.8759 1734538 ChemDiv3_000339 OC(=O)CCNC(=O)c1ccco1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 P10 compound treatment -1.231 -1.21 -2.84 -1.071 -1.06 -2.91 -0.972 -0.95184214235377 -1.96092108626766 -4.457 -0.9861 3117642 ChemDiv3_000340 CN(C)c1ccc(/C=C/2\CCC/C(=C\c3ccccc3)/C2=O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 P11 compound treatment 0.027 0.0487 0.11 -0.207 -0.196 -0.54 0.184 0.20415785764623 0.420592270684449 -0.0027 -0.004 1511725 ChemDiv3_000341 COC(=O)c1ccc2C(=O)N(C(=O)c2c1)c3cccc(c3)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 P12 compound treatment 1.354 1.38 2.77 1.156 1.17 2.98 1.261 1.28115785764623 2.34676433146326 4.6755 0.9952 1287341 ChemDiv3_000342 O=S(=O)(N1CCOCC1)c2cccc(c2)S(=O)(=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 P13 compound treatment 1.484 1.51 2.88 0.458 0.469 1.29 0.615 0.63515785764623 1.30850944788718 3.1608 0.9258 1166133 ChemDiv3_000343 CN(C)CCOC(=O)c1ccc2n(CCN(C)C)c(C)c(C)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 P14 compound treatment 0.5 0.522 1.23 0.4 0.411 1.13 0.794 0.81415785764623 1.67727319433565 2.3282 0.9846 1920545 ChemDiv3_000344 O=c1cc([nH]c(=S)[nH]1)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 P15 compound treatment 0.125 0.147 0.34 0.417 0.428 1.17 0.03 0.0501578576462297 0.103331840779064 0.9371 0.7627 3117643 ChemDiv3_000345 Oc1ccc(Br)cc1/C=N\CC2(CC3CC4CC(C3)CC2)C4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 P16 compound treatment 0.742 0.764 1.8 0.606 0.617 1.69 1.032 1.05215785764623 2.13481476996367 3.2478 0.995 1350693 ChemDiv3_000346 Nc1ccc(CCc2nc3ccccc3[nH]2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 P17 compound treatment 0.261 0.283 0.66 0.0 0.0105 0.03 -0.029 -0.0088421423537703 -0.0182159862626089 0.3901 0.5859 1509469 ChemDiv3_000347 CCN(CC)C(=O)c1cc(nc2ccccc12)c3cc(C(=O)N(CC)CC)c4ccccc4n3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 P18 compound treatment 0.75 0.772 1.82 0.417 0.428 1.17 0.382 0.40215785764623 0.828498537705657 2.2046 0.9521 3019852 ChemDiv3_000348 O/N=C(\Cn1cncn1)/c2ccc(Cl)cc2Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 P19 compound treatment 0.815 0.837 1.97 0.565 0.576 1.58 -0.035 -0.0148421423537703 -0.0305767822329486 2.0317 0.8046 1127886 ChemDiv3_000349 C(Cc1nc2ccccc2o1)Cc3nc4ccccc4o3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 P20 compound treatment 0.875 0.897 2.11 0.185 0.196 0.54 0.867 0.88715785764623 1.82766287864145 2.5832 0.9089 1524725 ChemDiv3_000350 COC(=O)c1cccc(n1)C(=O)Nc2cnc3ccccc3c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 P21 compound treatment 0.852 0.874 2.06 0.667 0.678 1.86 1.184 1.20415785764623 2.28004880252313 3.5778 0.9966 1740437 ChemDiv3_000351 OC(CNCc1ccccc1)C2(CC3CC4CC(C3)C2)C4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 P22 compound treatment 1.379 1.4 2.79 1.435 1.45 3.29 -0.067 -0.0468421423537703 -0.0965010274080934 3.4551 0.8006 3019853 ChemDiv3_000352 Brc1ccc(cc1)S(=O)(=O)/N=C(\Oc2ccccc2)/c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 P23 mock treatment 0.407 0.429 1.01 -0.111 -0.1 -0.28 -0.062 -0.0418421423537703 -0.086200364099477 0.3731 0.3556 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2001 P24 mock treatment 0.19 0.212 0.5 0.5 0.511 1.4 0.341 0.36115785764623 0.744033098575003 1.527 0.9176 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 A01 compound treatment 0.971 0.993 2.34 0.654 0.665 1.83 1.346 1.36615785764623 2.41575061669413 3.7972 0.993 3117644 ChemDiv3_000353 Brc1ccc(cc1)S(=O)(=O)NC(=O)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 A02 compound treatment 0.519 0.541 1.27 0.44 0.451 1.24 0.41 0.43015785764623 0.886182252233909 1.9607 0.9883 1625003 ChemDiv3_000354 NS(=O)(=O)c1ccc(cc1)C2(CC3CC4CC(C3)C2)C4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 A03 compound treatment 0.792 0.814 1.91 0.636 0.647 1.78 0.444 0.46415785764623 0.9562267627325 2.6829 0.9647 1914243 ChemDiv3_000355 O=C(Oc1ccc2ccccc2c1)/C=C/c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 A04 compound treatment 0.6 0.622 1.46 0.444 0.455 1.25 0.021 0.0411578576462297 0.0847906468235548 1.6144 0.8386 1922486 ChemDiv3_000356 O=C/1NC(=S)S\C1=C\Nc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 A05 compound treatment -0.043 -0.0213 -0.05 0.2 0.211 0.58 0.154 0.17415785764623 0.35878829083275 0.5122 0.7503 1148913 ChemDiv3_000357 CC(C)(C)NC(=O)c1ccc2C(=O)c3ccccc3-c4onc1c42 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 A06 compound treatment 1.292 1.31 2.71 1.304 1.31 3.15 1.258 1.27815785764623 2.34424299043269 4.7405 0.9928 1082370 ChemDiv3_000358 NCCSC1(CC2CC3CC(C2)C1)C3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 A07 compound treatment 0.273 0.295 0.69 0.364 0.375 1.03 -0.019 0.0011578576462297 0.00238534035462384 0.9958 0.8025 1561720 ChemDiv3_000359 Cc1ccc2nc(cc(C(=O)Nc3ccccc3)c2c1)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 A08 compound treatment 0.0 0.0217 0.05 0.0 0.0105 0.03 0.31 0.33015785764623 0.680168986061581 0.4388 0.6428 1739494 ChemDiv3_000360 CC(=O)Nc1c(N)c2ccccc2oc1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 A09 compound treatment 0.038 0.0597 0.14 0.0 0.0105 0.03 0.25 0.27015785764623 0.556561026358185 0.4191 0.7292 1726014 ChemDiv3_000361 C(CN1CCN(CC1)C(c2ccccc2)c3ccccc3)Cc4c[nH]c5ccccc45 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 A10 compound treatment 0.5 0.522 1.23 0.667 0.678 1.86 0.639 0.65915785764623 1.35795263176854 2.5674 0.9834 1003179 ChemDiv3_000362 COc1ccc(cc1)C(=O)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 A11 compound treatment 0.409 0.431 1.01 0.455 0.466 1.28 0.368 0.38815785764623 0.799656680441531 1.7851 0.9824 1574213 ChemDiv3_000363 COc1ccc(cc1)S(=O)(=O)NC2CCCCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 A12 compound treatment 0.85 0.872 2.05 0.783 0.794 2.18 1.316 1.33615785764623 2.39193027526388 3.8237 0.998 3117645 ChemDiv3_000364 COc1ccc(/C=N/c2ccc(cc2)C(=O)N)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 A13 compound treatment 0.875 0.897 2.11 0.64 0.651 1.79 0.375 0.39515785764623 0.814077609073594 2.7199 0.9437 3019887 ChemDiv3_000365 O/N=C(/c1ccccc1)\c2ccccn2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 A14 compound treatment 0.429 0.451 1.06 0.577 0.588 1.61 0.27 0.29015785764623 0.59776367959265 1.8893 0.9345 1478079 ChemDiv3_000366 Fc1ccc(NC(=O)c2cc3ccccc3oc2=N)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 A15 compound treatment 0.25 0.272 0.64 0.381 0.392 1.08 0.333 0.35315785764623 0.727552037281216 1.4102 0.9742 3117646 ChemDiv3_000367 Cn1c2ccc(/N=C/c3ccccc3O)cc2c4nc5ccccc5nc14 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 A16 compound treatment 0.56 0.582 1.37 0.5 0.511 1.4 0.133 0.15315785764623 0.315525504936562 1.7821 0.8978 1190781 ChemDiv3_000368 Cc1c(N=c2c(=O)c3ccccc3c2=O)c(=O)n(c4ccccc4)n1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 A17 compound treatment 0.0 0.0217 0.05 0.0 0.0105 0.03 -0.12 -0.0998421423537703 -0.205688058479427 -0.0726 -0.3395 3019890 ChemDiv3_000369 CCOC(=O)n1c(=S)oc2ccccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 A18 compound treatment 0.261 0.283 0.66 0.261 0.272 0.75 0.452 0.47215785764623 0.972707824026286 1.3763 0.9868 1644186 ChemDiv3_000370 CCOC(=O)COc1ccc(cc1)C2(CC3CC4CC(C3)C2)C4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 A19 compound treatment 0.375 0.397 0.93 0.545 0.556 1.53 0.455 0.47515785764623 0.978888222011456 1.9852 0.9734 3117647 ChemDiv3_000371 COc1cccc(/C=N/c2cccc(NC(=O)c3ccc(F)cc3)c2)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 A20 compound treatment -0.087 -0.0653 -0.15 0.05 0.0605 0.17 -0.032 -0.0118421423537703 -0.0243963842477787 -0.0068 -0.0298 1428551 ChemDiv3_000372 CCCC1(CCC2(CC1)c3ccc(C#N)cc3)CC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 A21 compound treatment 0.4 0.422 0.99 0.7 0.711 1.95 0.5 0.52015785764623 1.071594191789 2.3186 0.951 3019912 ChemDiv3_000373 CC(C(=O)c1ccccc1)[n+]2ccc3ccccc3c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 A22 compound treatment 1.957 1.98 3.2 1.636 1.65 3.47 2.531 2.55115785764623 3.05679807308972 5.6211 0.9986 3117648 ChemDiv3_000374 Cc1cccc(NC(=O)CN2C(=O)/C(=N\N)/c3ccccc23)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 A23 mock treatment -0.136 -0.114 -0.27 -0.036 -0.0255 -0.07 0.0 0.0201578576462297 0.0415278609273661 -0.1717 -0.611 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 A24 mock treatment -0.048 -0.0263 -0.06 -0.227 -0.216 -0.59 0.179 0.19915785764623 0.410291607375832 -0.1423 -0.1962 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 B01 compound treatment 1.8 1.82 3.11 0.5 0.511 1.4 1.179 1.19915785764623 2.27556759667254 3.9178 0.9558 3117649 ChemDiv3_000375 CCOC(=O)c1ccc(/N=C/c2ccc3OCOc3c2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 B02 compound treatment 0.577 0.599 1.41 0.636 0.647 1.78 0.8 0.82015785764623 1.68963399030599 2.8143 0.9954 1617961 ChemDiv3_000376 CC(C)OC(=O)CN1C(=O)c2ccc(cc2C1=O)C(=O)OC(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 B03 compound treatment 0.778 0.8 1.88 1.04 1.05 2.83 0.839 0.85915785764623 1.76997916411319 3.7432 0.9765 1656957 ChemDiv3_000377 CC1(CN2CN3C1)C(=O)C(C2)(C3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 B04 compound treatment 0.185 0.207 0.49 0.238 0.249 0.68 0.36 0.38015785764623 0.783175619147745 1.1271 0.9825 3117650 ChemDiv3_000378 COc1ccc(/C=C/2\C(C)CCC(C)(C(C)C)C2=O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 B05 compound treatment -0.042 -0.0203 -0.05 -0.143 -0.132 -0.36 -0.036 -0.0158421423537703 -0.0326369148946718 -0.2566 -0.6963 1688345 ChemDiv3_000379 Oc1nc2SCCCn2c(=O)c1Cc3cc(Cl)cc(Cl)c3O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 B06 compound treatment 1.08 1.1 2.5 1.75 1.76 3.57 0.806 0.82615785764623 1.70199478627633 4.4839 0.959 3020471 ChemDiv3_000380 COc1ccc(cc1)c2c(C)s/c(=N\c3ccc(C)cc3)/n2CC=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 B07 compound treatment 0.667 0.689 1.62 0.35 0.361 0.99 0.3 0.32015785764623 0.659567659444348 1.8881 0.9392 1735047 ChemDiv3_000381 CC(=O)Oc1ccc(cc1)N(C(=O)C)S(=O)(=O)c2ccc3ccccc3c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 B08 compound treatment 0.714 0.736 1.73 0.5 0.511 1.4 0.848 0.86815785764623 1.7885203580687 2.8417 0.9947 3020472 ChemDiv3_000382 COc1ccc(/N=C/c2cn(nc2c3ccccc3)c4ccccc4)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 B09 compound treatment 0.667 0.689 1.62 0.476 0.487 1.34 0.688 0.70815785764623 1.45889913219298 2.5495 0.9969 3020473 ChemDiv3_000383 CN(C)c1ccc(/C=N/c2cc(Br)c3OCCOc3c2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 B10 compound treatment 0.296 0.318 0.75 0.15 0.161 0.44 0.0 0.0201578576462297 0.0415278609273661 0.7101 0.8174 3020474 ChemDiv3_000384 O=C1NC(=O)C(=Cc2ccc(o2)c3ccccc3)C(=O)N1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 B11 compound treatment 1.167 1.19 2.59 0.81 0.821 2.25 1.853 1.87315785764623 2.74869745451951 4.3836 0.9967 3117651 ChemDiv3_000385 C(CSc1nc2ccccc2n1CCOc3ccccc3)Oc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 B12 compound treatment -0.032 -0.0103 -0.02 0.125 0.136 0.37 -0.588 -0.56784214235377 -1.16983014416592 -0.4744 -0.3864 3020475 ChemDiv3_000386 Clc1ccc(/C=C/2\SC(=S)N(CCC(=O)Nc3ccccc3)C2=O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 B13 compound treatment -0.536 -0.514 -1.21 0.182 0.193 0.53 -0.259 -0.23884214235377 -0.492046498458962 -0.6772 -0.4805 3117652 ChemDiv3_000387 CN1/C(=C\2/SC(=S)N(C2=O)c3ccccc3)/Sc4ccccc14 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 B14 compound treatment 0.48 0.502 1.18 0.381 0.392 1.08 0.448 0.46815785764623 0.964467293379393 1.8593 0.9967 1709090 ChemDiv3_000388 CC(C)(C)NC(=S)NC(=O)C1(CC2(C)CC3(C)CC(C)(C2)C1)C3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 B15 compound treatment 0.214 0.236 0.55 0.379 0.39 1.07 -0.133 -0.11284214235377 -0.232469783081829 0.8038 0.6548 1222580 ChemDiv3_000389 C(n1ccc2ccccc12)C3(OCCO3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 B16 compound treatment -0.37 -0.348 -0.82 -0.292 -0.281 -0.77 -0.208 -0.18784214235377 -0.386979732711075 -1.143 -0.9594 3020476 ChemDiv3_000390 Cn1c[n+](C)cc1C(O)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 B17 compound treatment -0.136 -0.114 -0.27 0.0 0.0105 0.03 -0.103 -0.0828421423537703 -0.170665803230131 -0.2371 -0.7412 3117653 ChemDiv3_000391 C(=N/c1ccc2ccccc2c1)\c3ccncc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 B18 compound treatment 0.682 0.704 1.66 0.8 0.811 2.23 0.769 0.78915785764623 1.62576987779256 3.1802 0.9888 3117654 ChemDiv3_000392 CC1(C)Cc2ccccc2/C(=N/c3nc(cs3)c4ccccc4)/N1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 B19 compound treatment 0.04 0.0617 0.15 0.15 0.161 0.44 0.0 0.0201578576462297 0.0415278609273661 0.3624 0.7773 1338386 ChemDiv3_000393 CCC1(CC2CC3(O)CC(O)(C2)C1)C3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 B20 compound treatment 0.143 0.165 0.39 0.0 0.0105 0.03 -0.161 -0.14084214235377 -0.290153497610081 0.0728 0.1502 1917487 ChemDiv3_000394 CC(/N=C/c1c(O)ccc2ccccc12)C3(CC4CC5CC(C4)C3)C5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 B21 compound treatment -0.417 -0.395 -0.93 -0.455 -0.444 -1.22 -0.469 -0.44884214235377 -0.92467435742085 -1.7759 -0.991 3117655 ChemDiv3_000395 S=C/1OC(=C\C1=C/N2CCCCC2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 B22 compound treatment 1.85 1.87 3.14 1.4 1.41 3.26 1.71 1.73015785764623 2.66623903133928 5.2313 0.9965 3020477 ChemDiv3_000396 Cc1c(/N=C/2\SCC(=O)N2/N=C\c3ccc(Br)cc3)c(=O)n(c4ccccc4)n1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 B23 mock treatment -0.136 -0.114 -0.27 -0.158 -0.147 -0.41 -0.141 -0.12084214235377 -0.248950844375616 -0.533 -0.9755 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 B24 mock treatment 0.12 0.142 0.33 0.043 0.0535 0.15 0.283 0.30315785764623 0.624545404195053 0.6379 0.8823 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 C01 compound treatment 1.59 1.61 2.96 0.175 0.186 0.51 1.281 1.30115785764623 2.3634183560263 3.3685 0.8812 3117656 ChemDiv3_000397 O/N=C\1/C(=O)N(CC(=O)Nc2ccccc2)c3ccccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 C02 compound treatment 0.5 0.522 1.23 0.542 0.553 1.52 1.051 1.07115785764623 2.15404902701994 2.8287 0.9731 1329935 ChemDiv3_000398 O=C1N(CCC2(CC3CC4CC(C3)C2)C4)C(=O)c5ccccc15 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 C03 compound treatment 0.259 0.281 0.66 0.385 0.396 1.09 0.125 0.14515785764623 0.299044443642775 1.1813 0.9043 3020478 ChemDiv3_000399 Cc1cc(=O)oc(C)c1C(=O)OCC(=O)c2ccc(Cl)c(Cl)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 C04 compound treatment 0.4 0.422 0.99 0.455 0.466 1.28 0.625 0.64515785764623 1.32911077450441 2.0786 0.9924 3117657 ChemDiv3_000400 Cc1cc(C)c2nc(NC(=O)c3ccc(C#N)cc3)sc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 C05 compound treatment 0.6 0.622 1.46 0.391 0.402 1.1 0.429 0.44915785764623 0.925324772806651 2.0156 0.9821 1721945 ChemDiv3_000401 Cc1ccc2c(=O)c(coc2c1)C(=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 C06 compound treatment 0.645 0.667 1.57 0.44 0.451 1.24 0.645 0.66515785764623 1.37031342773888 2.4113 0.9953 1169311 ChemDiv3_000402 OC(=O)CSC1(CC2CC3CC(C2)C1)C3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 C07 compound treatment 0.833 0.855 2.01 0.6 0.611 1.68 0.771 0.79115785764623 1.62989014311601 3.0704 0.9955 3117658 ChemDiv3_000403 COc1ccc(/C=C/2\CCCC3=C2NC(=S)NC3c4ccc(OC)cc4)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 C08 compound treatment 0.63 0.652 1.53 0.385 0.396 1.09 0.289 0.30915785764623 0.636906200165392 1.8803 0.9476 1345307 ChemDiv3_000404 Cc1cc2nc(SCCN3CCCC3)[nH]c2cc1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 C09 compound treatment -0.227 -0.205 -0.48 -0.217 -0.206 -0.57 -0.31 -0.28984214235377 -0.597113264206849 -0.9512 -0.9962 3117659 ChemDiv3_000405 Cc1sc(/N=C/c2ccccc2O)c(C#N)c1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 C10 compound treatment 0.759 0.781 1.84 0.4 0.411 1.13 0.476 0.49615785764623 1.02215100790764 2.3017 0.9649 1625198 ChemDiv3_000406 COc1ccc(cc1OC)c2cnn(c2N)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 C11 compound treatment 0.8 0.822 1.93 0.304 0.315 0.86 0.886 0.90615785764623 1.86680539921419 2.6928 0.9539 1460903 ChemDiv3_000407 Cc1ccc(NS(=O)(=O)c2cccc(c2)C(=O)Nc3ccccc3)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 C12 compound treatment 0.194 0.216 0.51 0.25 0.261 0.72 0.326 0.34615785764623 0.713131108649154 1.118 0.9887 3020479 ChemDiv3_000408 Fc1ccccc1/C=N/c2cccc3ccccc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 C13 compound treatment 0.946 0.968 2.28 0.412 0.423 1.16 0.806 0.82615785764623 1.70199478627633 2.9672 0.9664 1489098 ChemDiv3_000409 CN1C2CCC1CC(C2)OC(=O)CCN3CCOCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 C14 compound treatment 0.407 0.429 1.01 0.522 0.533 1.46 0.865 0.88515785764623 1.823542613318 2.4799 0.9739 3117660 ChemDiv3_000410 CC(=O)NC1C(O)C(O)C(CO)OC1OCCOc2ccc(Cl)cc2C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 C15 compound treatment 0.057 0.0787 0.19 0.25 0.261 0.72 -0.359 -0.33884214235377 -0.698059764631289 0.1171 0.1152 3020480 ChemDiv3_000411 Fc1ccccc1/C=C\2/SC(=O)N(CN3CCCCC3)C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 C16 compound treatment 0.92 0.942 2.22 1.32 1.33 3.17 0.962 0.98215785764623 2.02337548150516 4.2783 0.9799 3117661 ChemDiv3_000412 Cc1cs/c(=N\c2ccccc2)/n1CC(=O)c3ccc(C)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 C17 compound treatment 0.375 0.397 0.93 0.348 0.359 0.99 0.075 0.0951578576462297 0.196037810556612 1.2207 0.8904 1338722 ChemDiv3_000413 O=c1oc2ccccc2n1CNc3ccccn3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 C18 compound treatment 0.533 0.555 1.3 0.24 0.251 0.69 0.517 0.53715785764623 1.1066164470383 1.7897 0.9705 3117662 ChemDiv3_000414 CCOc1ccc(cc1)[n+]2c(cn3CCCc32)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 C19 compound treatment 1.565 1.59 2.94 1.182 1.19 3.01 0.973 0.99315785764623 2.04603694078411 4.6203 0.9866 3117663 ChemDiv3_000415 CC(C)C1(C)N=C(NC1=O)c2ncccc2C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 C20 compound treatment 0.276 0.298 0.7 0.16 0.171 0.47 0.405 0.42515785764623 0.875881588925292 1.1805 0.9713 3020481 ChemDiv3_000416 CC(=C)C(=O)Nc1ccc(O)c(c1)c2nc3ccccc3[nH]2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 C21 compound treatment 0.455 0.477 1.12 0.348 0.359 0.99 0.469 0.48915785764623 1.00773007927558 1.798 0.9984 3117664 ChemDiv3_000417 CC(C(=O)c1ccccc1)[n+]2cccc(C)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 C22 compound treatment 0.8 0.822 1.93 0.577 0.588 1.61 0.694 0.71415785764623 1.47125992816332 2.8975 0.9934 3020482 ChemDiv3_000418 N/C(=N\O)/C[n+]1ccccc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 C23 mock treatment 0.133 0.155 0.36 -0.125 -0.114 -0.31 -0.024 -0.0038421423537703 -0.00791532295399254 0.0239 0.0497 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 C24 mock treatment -0.118 -0.0963 -0.23 0.042 0.0525 0.14 0.214 0.23415785764623 0.482396250536147 0.231 0.4184 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 D01 compound treatment 0.966 0.988 2.32 0.44 0.451 1.24 0.34 0.36015785764623 0.741972965913279 2.4846 0.9084 3117665 ChemDiv3_000419 Brc1ccc(/C=N\C2C3CC4CC(C3)CC2C4)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 D02 compound treatment 0.833 0.855 2.01 1.148 1.16 2.97 0.938 0.95815785764623 1.9739322976238 4.0168 0.9807 1642252 ChemDiv3_000420 CC(C(CC(=O)O)C(=O)O)c1ccccc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 D03 compound treatment 0.16 0.182 0.43 0.148 0.159 0.44 0.114 0.13415785764623 0.276382984363819 0.6578 0.9819 1348263 ChemDiv3_000421 CC(C)Oc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 D04 compound treatment 0.37 0.392 0.92 0.042 0.0525 0.14 0.259 0.27915785764623 0.575102220313694 0.9473 0.8646 1509351 ChemDiv3_000422 COc1ccc(cc1OC)C(=O)Nc2ccc3C(=O)N(C)C(=O)c3c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 D05 compound treatment 1.923 1.94 3.18 0.154 0.165 0.45 0.405 0.42515785764623 0.875881588925292 2.6051 0.7815 3020483 ChemDiv3_000423 CCN1C(=O)C(=Cc2ccc(cc2)N(C)C)C(=O)N(CC)C1=S 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 D06 compound treatment 0.462 0.484 1.14 0.04 0.0505 0.14 0.414 0.43415785764623 0.894422782880802 1.2535 0.8621 3117666 ChemDiv3_000424 CCOC(=O)C1=C(C)NC(=S)NC1c2ccc(o2)c3ccccc3Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 D07 compound treatment 0.214 0.236 0.55 -0.154 -0.143 -0.39 -0.111 -0.0908421423537703 -0.187146864523917 -0.0156 -0.0221 1529711 ChemDiv3_000425 Oc1cc2ccccc2cc1C(=O)Nc3ccccc3Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 D08 compound treatment 1.308 1.33 2.73 1.333 1.34 3.19 0.865 0.88515785764623 1.823542613318 4.4665 0.9768 3117667 ChemDiv3_000426 CN(C)c1ccc(cc1)c2cccc([o+]2)c3ccc(cc3)N(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 D09 compound treatment 0.733 0.755 1.78 0.833 0.844 2.32 0.238 0.25815785764623 0.531839434417505 2.6702 0.8998 3020484 ChemDiv3_000427 Nc1nc2ccc(cc2s1)c3nc4ccccc4o3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 D10 compound treatment -0.003 0.0187 0.04 0.667 0.678 1.86 0.459 0.47915785764623 0.987128752658349 1.6701 0.7924 3117668 ChemDiv3_000428 Cn1c(c(/C=C\2/C(=O)Oc3ccccc3C2=O)c4ccccc14)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 D11 compound treatment 0.926 0.948 2.23 0.269 0.28 0.77 0.667 0.68715785764623 1.41563634629679 2.5479 0.9264 3020485 ChemDiv3_000429 CCC1SC2=NCN(CN2C1=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 D12 compound treatment 0.591 0.613 1.44 0.226 0.237 0.65 -0.036 -0.0158421423537703 -0.0326369148946718 1.1885 0.7516 1918348 ChemDiv3_000430 COc1ccc(/C=C/2\SC(=S)N(CC(=O)Nc3ccccc3)C2=O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 D13 compound treatment -1.067 -1.05 -2.46 -0.958 -0.947 -2.6 -1.107 -1.08684214235377 -2.2390389956003 -4.2155 -0.9981 3117669 ChemDiv3_000431 CCN1/C(=C\2/SC(=S)NC2=O)/Sc3ccccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 D14 compound treatment -0.167 -0.145 -0.34 -0.259 -0.248 -0.68 -0.865 -0.84484214235377 -1.74048689146327 -1.5964 -0.84 1556840 ChemDiv3_000432 Cc1ccc(NC(=S)NC(=O)C2(CC3CC4C2)CC(C3)CC4)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 D15 compound treatment 0.286 0.308 0.72 0.097 0.108 0.3 -0.056 -0.0358421423537703 -0.0738395681291373 0.5458 0.6951 1257795 ChemDiv3_000433 O=C1CSC(N1CCc2ccccc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 D16 compound treatment 0.25 0.272 0.64 -0.04 -0.0295 -0.08 -0.034 -0.0138421423537703 -0.0285166495712253 0.3058 0.4742 3020486 ChemDiv3_000434 C[n+]1cc(ccc1/C=N/O)C(=O)NCCC[N+]2(C)CCCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 D17 compound treatment 0.522 0.544 1.28 0.308 0.319 0.88 0.406 0.42615785764623 0.877941721587016 1.7506 0.9828 1486295 ChemDiv3_000435 C1CCc2c(C1)c(nc3ccc4ccccc4c23)c5cccnc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 D18 compound treatment 0.92 0.942 2.22 -0.042 -0.0315 -0.09 0.178 0.19815785764623 0.408231474714109 1.4647 0.6498 3117670 ChemDiv3_000436 Cc1cc2CC(C)(C)N/C(=N\c3ccccc3)/c2cc1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 D19 compound treatment 0.156 0.178 0.42 -0.091 -0.0805 -0.22 0.281 0.30115785764623 0.620425138871606 0.4719 0.6049 1377733 ChemDiv3_000437 OC(=O)C1(CC2CC3C1)CC(C2)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 D20 compound treatment 0.4 0.422 0.99 0.536 0.547 1.5 0.724 0.74415785764623 1.53306390801502 2.3248 0.9833 1712241 ChemDiv3_000438 CCOc1ccc(Nc2nc3cc(C)ccc3cc2C)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 D21 compound treatment -0.926 -0.904 -2.13 -0.719 -0.708 -1.95 -1.0 -0.97984214235377 -2.01860480079591 -3.5176 -0.9993 3020487 ChemDiv3_000439 N/C=C/1\C=C(OC1=S)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 D22 compound treatment 1.115 1.14 2.53 1.0 1.01 2.78 0.857 0.87715785764623 1.80706155202421 4.1096 0.9853 3117671 ChemDiv3_000440 Cc1cccc(Nc2nc3ccccn3c(=O)c2/C=N/c4cccc(C)c4)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 D23 mock treatment -0.5 -0.478 -1.13 0.269 0.28 0.77 -0.441 -0.42084214235377 -0.866990642892598 -0.7068 -0.4377 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 D24 mock treatment 0.262 0.284 0.67 -0.118 -0.107 -0.3 -0.158 -0.13784214235377 -0.283973099624911 0.0508 0.0649 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 E01 compound treatment -1.29 -1.27 -2.98 -1.083 -1.07 -2.95 -1.129 -1.10884214235377 -2.28436191415821 -4.7429 -0.9932 3020488 ChemDiv3_000441 O=C/1NC(=S)N\C1=C/c2ccco2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 E02 compound treatment 0.931 0.953 2.24 0.593 0.604 1.66 0.857 0.87715785764623 1.80706155202421 3.2947 0.9917 1159657 ChemDiv3_000442 CC1SC(=NC1(O)C2(CC3CC4CC(C3)C2)C4)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 E03 compound treatment 0.76 0.782 1.84 0.81 0.821 2.25 0.767 0.78715785764623 1.62164961246912 3.2996 0.9906 1407431 ChemDiv3_000443 Cc1ccc(NC(=O)c2cccc(Oc3ccc(C#N)cc3)c2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 E04 compound treatment 0.52 0.542 1.27 0.684 0.695 1.91 -0.055 -0.0348421423537703 -0.071779435467414 1.7961 0.7823 1509204 ChemDiv3_000444 COC(=O)C(C)Nc1cccc(Br)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 E05 compound treatment 2.125 2.15 3.3 4.211 4.22 4.66 1.9 1.92015785764623 2.77419486401215 6.198 0.9761 3117672 ChemDiv3_000445 O=C(/C=C/c1ccco1)/C=C/c2ccco2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 E06 compound treatment 1.25 1.27 2.67 0.7 0.711 1.95 0.56 0.58015785764623 1.1952021514924 3.3601 0.9549 1168228 ChemDiv3_000446 CNC1(CC2CC3CC(S)(C2)C1)C3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 E07 compound treatment -0.667 -0.645 -1.52 -0.522 -0.511 -1.41 -0.148 -0.12784214235377 -0.263371773007679 -1.8399 -0.8823 3117673 ChemDiv3_000447 OC(=O)CCC(=O)N1N=C/2C(CCC\C2=C/c3ccc(F)cc3)C1c4ccc(F)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 E08 compound treatment 1.292 1.31 2.71 1.095 1.11 2.91 1.857 1.87715785764623 2.75089682959282 4.8316 0.9996 1139169 ChemDiv3_000448 C1CCN(CC1)Sc2nc3ccccc3[nH]2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 E09 compound treatment 0.25 0.272 0.64 0.6 0.611 1.68 0.567 0.58715785764623 1.20962308012446 2.0359 0.9405 1916119 ChemDiv3_000449 Brc1ccc(cc1)C(=O)COC(=O)c2ccc(Br)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 E10 compound treatment 0.318 0.34 0.8 0.333 0.344 0.94 0.133 0.15315785764623 0.315525504936562 1.1885 0.9312 3020489 ChemDiv3_000450 Oc1ccc(Br)cc1/C=N/c2cc3OCCOc3cc2Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 E11 compound treatment 0.64 0.662 1.56 0.5 0.511 1.4 0.677 0.69715785764623 1.43623767291402 2.5378 0.999 3117674 ChemDiv3_000451 NC(=S)NC(=O)/C=C/c1ccccc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 E12 compound treatment 0.045 0.0667 0.16 0.333 0.344 0.94 0.4 0.42015785764623 0.865580925616676 1.1353 0.8798 3020490 ChemDiv3_000452 Fc1ccc(/N=C/c2ccccc2F)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 E13 compound treatment 0.167 0.189 0.44 -0.12 -0.109 -0.3 -0.057 -0.0368421423537703 -0.0758997007908606 0.0388 0.0716 1516214 ChemDiv3_000453 CN(Cc1ccccc1)C(=O)CN2CCCC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 E14 compound treatment 0.179 0.201 0.47 0.222 0.233 0.64 0.436 0.45615785764623 0.939745701438714 1.184 0.9622 1022614 ChemDiv3_000454 OCCNC(=O)COc1ccc(Cl)cc1Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 E15 compound treatment 0.259 0.281 0.66 0.542 0.553 1.52 0.875 0.89515785764623 1.84414393993523 2.3225 0.9371 3117675 ChemDiv3_000455 Cc1ccc(cc1)c2cs/c(=N/C(=O)Nc3ccccc3)/[nH]2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 E16 compound treatment 0.586 0.608 1.43 0.5 0.511 1.4 -0.09 -0.0698421423537703 -0.143884078627729 1.5522 0.773 3020491 ChemDiv3_000456 Clc1ccc(cc1Cl)c2cnc3CCCn23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 E17 compound treatment -0.261 -0.239 -0.56 0.5 0.511 1.4 -0.161 -0.14084214235377 -0.290153497610081 0.3173 0.2062 3117676 ChemDiv3_000457 CCSc1nnc(NC(=O)/C=C/c2ccccc2)s1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 E18 compound treatment -0.292 -0.27 -0.64 -0.35 -0.339 -0.93 -0.407 -0.38684214235377 -0.796946132394007 -1.3658 -0.9884 1523604 ChemDiv3_000458 CC(C)C1CCC(C)CC1OCC(O)C[N+]2(C)CCCCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 E19 compound treatment -0.615 -0.593 -1.4 -0.435 -0.424 -1.17 -0.219 -0.19884214235377 -0.409641191990031 -1.7157 -0.9202 3020492 ChemDiv3_000459 O=C(/C=C\1/Nc2ccccc2NC1=O)c3cccc4ccccc34 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 E20 compound treatment 0.76 0.782 1.84 0.571 0.582 1.6 0.69 0.71015785764623 1.46301939751643 2.8289 0.9955 3117677 ChemDiv3_000460 c1ccc2[nH]c(nc2c1)c3nc4ccccc4s3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 E21 compound treatment 1.292 1.31 2.71 1.5 1.51 3.35 2.517 2.53715785764623 3.05151632850039 5.2634 0.9963 3020493 ChemDiv3_000461 O=C1N(C(=O)C(=Cc2ccccc2)C(=O)N1c3ccccc3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 E22 compound treatment 0.5 0.522 1.23 0.238 0.249 0.68 0.448 0.46815785764623 0.964467293379393 1.6596 0.9741 1013141 ChemDiv3_000462 C[n+]1cccc(c1)C(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 E23 mock treatment 0.13 0.152 0.36 0.0 0.0105 0.03 -0.206 -0.18584214235377 -0.382859467387628 0.0017 0.0032 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 E24 mock treatment -0.091 -0.0693 -0.16 0.13 0.141 0.39 0.094 0.11415785764623 0.235180331129354 0.2646 0.5504 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 F01 compound treatment 0.071 0.0927 0.22 0.273 0.284 0.78 -0.037 -0.0168421423537703 -0.0346970475563951 0.5556 0.6862 1512742 ChemDiv3_000463 CN(C)CCNC(=O)C1(CC2(C)CC3(C)CC(C)(C2)C1)C3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 F02 compound treatment 0.565 0.587 1.38 0.375 0.386 1.06 0.828 0.84815785764623 1.74731770483424 2.4172 0.9803 1734477 ChemDiv3_000464 O=c1n(Cc2ccccc2)c3ccccc3n1Cc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 F03 compound treatment 0.207 0.229 0.54 0.577 0.588 1.61 0.353 0.37315785764623 0.768754690515682 1.6865 0.9032 3117678 ChemDiv3_000465 CCN(CC)C(=S)Sc1ncnc2sc3CCCCc3c12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 F04 compound treatment 0.704 0.726 1.71 0.609 0.62 1.7 0.448 0.46815785764623 0.964467293379393 2.5253 0.9725 3020494 ChemDiv3_000466 COC(=O)C1=C(C)N(Cc2ccccc2)C(=O)NC1c3ccccc3F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 F05 compound treatment 0.174 0.196 0.46 0.381 0.392 1.08 0.29 0.31015785764623 0.638966332827116 1.2558 0.9419 3020545 ChemDiv3_000467 C=CCN1C(=O)NC(=O)/C(=C/c2ccco2)/C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 F06 compound treatment 0.909 0.931 2.19 0.762 0.773 2.12 0.92 0.94015785764623 1.93684990971278 3.6078 0.9987 1529101 ChemDiv3_000468 Clc1ccc(NC(NC(=O)c2ccccc2)C(=O)c3ccccc3)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 F07 compound treatment -0.364 -0.342 -0.81 -0.05 -0.0395 -0.11 -0.655 -0.63484214235377 -1.30785903250138 -1.2827 -0.833 1408295 ChemDiv3_000469 Clc1ccc(OCC(=O)CC(=O)c2ccc(Cl)cc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 F08 compound treatment 0.31 0.332 0.78 0.28 0.291 0.8 0.353 0.37315785764623 0.768754690515682 1.3552 0.9999 1428920 ChemDiv3_000470 Cc1cc(C)c(OCC(O)CNC(C)(C)C)c(C)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 F09 compound treatment 2.174 2.2 3.32 1.875 1.89 3.66 2.235 2.25515785764623 2.93651366069104 5.7298 0.996 1291361 ChemDiv3_000471 Nc1ccc(cc1)C(=O)OCc2nc3cc4ccccc4cc3[nH]2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 F10 compound treatment -0.19 -0.168 -0.4 -0.2 -0.189 -0.52 0.097 0.11715785764623 0.241360729114524 -0.3898 -0.5592 1234670 ChemDiv3_000472 CCOC(=O)c1oc2ccccc2c1CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 F11 compound treatment 0.762 0.784 1.84 0.45 0.461 1.27 0.171 0.19115785764623 0.393810546082046 2.0223 0.8907 1627155 ChemDiv3_000473 CN1C(=O)C(O)N(C1=O)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 F12 compound treatment 0.154 0.176 0.41 -0.125 -0.114 -0.31 0.426 0.44615785764623 0.919144374821481 0.5877 0.5567 3020546 ChemDiv3_000474 COc1ccc(/C=C/2\SC(=S)N(CCCC(=O)O)C2=O)cc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 F13 compound treatment -1.786 -1.76 -4.15 -0.348 -0.337 -0.93 -1.036 -1.01584214235377 -2.09276957661795 -4.1399 -0.8734 3117679 ChemDiv3_000475 CCN1/C(=C\2/SC(=S)N(CC=C)C2=O)/Sc3ccccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 F14 compound treatment 1.292 1.31 2.71 1.04 1.05 2.83 1.967 1.98715785764623 2.8092836021557 4.8231 0.9998 3117681 ChemDiv3_000476 Cc1ccc(cc1)C2(CC3CC4CC(C3)(C2)C(=O)NC5=NCCS5)C4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 F15 compound treatment 0.111 0.133 0.31 0.083 0.0935 0.26 0.226 0.24615785764623 0.507117842476826 0.6214 0.9581 1673178 ChemDiv3_000477 COc1cc(cc(OC)c1OC)C2SC(C)C(=O)N2CCc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 F16 compound treatment 0.179 0.201 0.47 0.591 0.602 1.65 0.379 0.39915785764623 0.822318139720487 1.7016 0.893 3117682 ChemDiv3_000478 COC(=O)/C=C/S(=O)(=O)c1ccc(NC(=O)C)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 F17 compound treatment 0.762 0.784 1.84 1.1 1.11 2.91 0.792 0.81215785764623 1.6731529290122 3.7116 0.9688 1500308 ChemDiv3_000479 Cc1ccc2c(=O)cc(oc2c1)c3ccc(F)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 F18 compound treatment 0.947 0.969 2.28 0.684 0.695 1.91 0.481 0.50115785764623 1.03245167121626 3.0135 0.9577 3020547 ChemDiv3_000480 CC(=C1C(=NN(C1=O)c2ccccc2)C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 F19 compound treatment -0.143 -0.121 -0.29 0.095 0.106 0.29 0.222 0.24215785764623 0.498877311829933 0.2907 0.4515 1047176 ChemDiv3_000481 CCOC(=O)c1cc[nH]c1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 F20 compound treatment 0.04 0.0617 0.15 0.12 0.131 0.36 0.03 0.0501578576462297 0.103331840779064 0.3505 0.8752 3117683 ChemDiv3_000482 O=C1NC(=O)C(=Cc2cn(Cc3ccccc3)c4ccccc24)C(=O)N1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 F21 compound treatment -0.591 -0.569 -1.34 -0.364 -0.353 -0.97 -0.613 -0.59284214235377 -1.221333460709 -2.0391 -0.9916 3020548 ChemDiv3_000483 c1cc2cc(oc2s1)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 F22 compound treatment 0.571 0.593 1.39 0.737 0.748 2.05 1.188 1.20815785764623 2.28362025999414 3.3093 0.9811 1488230 ChemDiv3_000484 COc1ccc(NC(=O)c2cc3cc(OC)ccc3oc2=N)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 F23 mock treatment -0.174 -0.152 -0.36 -0.158 -0.147 -0.41 0.0 0.0201578576462297 0.0415278609273661 -0.4169 -0.7684 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 F24 mock treatment 0.065 0.0867 0.2 -0.231 -0.22 -0.61 -0.058 -0.0378421423537703 -0.0779598334525839 -0.277 -0.4303 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 G01 compound treatment 1.143 1.16 2.56 0.308 0.319 0.88 1.194 1.21415785764623 2.28895508299442 3.3074 0.9324 1360606 ChemDiv3_000485 CC(C)C(=O)Oc1cc(OC(=O)C(C)C)c2ccccc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 G02 compound treatment -0.074 -0.0523 -0.12 0.13 0.141 0.39 0.667 0.68715785764623 1.41563634629679 0.9692 0.6582 1922577 ChemDiv3_000486 Cc1[nH]c(=S)[nH]c1C2(CC3CC4CC(C3)C2)C4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 G03 compound treatment 0.161 0.183 0.43 0.423 0.434 1.19 0.592 0.61215785764623 1.26112639666754 1.664 0.931 1463550 ChemDiv3_000487 Fc1ccc(cc1)c2nc3ccc4ccccc4c3c5CCCc52 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 G04 compound treatment 0.458 0.48 1.13 1.231 1.24 3.07 0.69 0.71015785764623 1.46301939751643 3.2699 0.9121 3020549 ChemDiv3_000488 COc1ccc(/C=C\2/SC(=S)N(C)C2=O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 G05 compound treatment 0.208 0.23 0.54 0.318 0.329 0.9 0.545 0.56515785764623 1.16430016156655 1.5053 0.9593 3117684 ChemDiv3_000489 O=C/1/C(=C/c2ccccn2)/CC\C1=C/c3ccccn3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 G06 compound treatment 0.235 0.257 0.6 -0.087 -0.0765 -0.21 0.4 0.42015785764623 0.865580925616676 0.727 0.6757 1021484 ChemDiv3_000490 O=C1CSC(N1Cc2ccccc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 G07 compound treatment -0.76 -0.738 -1.74 -0.455 -0.444 -1.22 -0.194 -0.17384214235377 -0.358137875446949 -1.9147 -0.8892 1308794 ChemDiv3_000491 Nc1ncc(s1)c2cc3ccccc3oc2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 G08 compound treatment -0.036 -0.0143 -0.03 0.038 0.0485 0.13 -0.361 -0.34084214235377 -0.702180029954736 -0.3479 -0.4862 1604550 ChemDiv3_000492 CCN1CCCC1CNC(=O)c2cc(NC(=O)C)c(cc2OC)N(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 G09 compound treatment -0.136 -0.114 -0.27 -0.042 -0.0315 -0.09 -0.031 -0.0108421423537703 -0.0223362515860555 -0.2181 -0.7695 3020550 ChemDiv3_000493 Cn/1cccc\c1=N\c2cccc[n+]2C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 G10 compound treatment -0.2 -0.178 -0.42 -0.32 -0.309 -0.85 -0.375 -0.35484214235377 -0.731021887218862 -1.1552 -0.9649 3020551 ChemDiv3_000494 Cc1ccc(/C=N/c2cccc(Cl)c2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 G11 compound treatment 0.259 0.281 0.66 -0.174 -0.163 -0.45 0.324 0.34415785764623 0.709010843325707 0.5312 0.4975 1452502 ChemDiv3_000495 Cc1cc(Nc2ccc(Cl)cc2)n3c4ccccc4nc3c1C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 G12 compound treatment 0.265 0.287 0.67 0.083 0.0935 0.26 0.159 0.17915785764623 0.369088954141367 0.7508 0.9263 1609352 ChemDiv3_000496 Nc1ccc2[nH]c(nc2c1)c3ccccc3c4nc5cc(N)ccc5[nH]4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 G13 compound treatment 1.816 1.84 3.12 0.96 0.971 2.67 1.514 1.53415785764623 2.53953788452924 4.8059 0.996 3117685 ChemDiv3_000497 Cc1ccc(NS(=O)(=O)c2cc(ccc2Br)C(=O)O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 G14 compound treatment 0.296 0.318 0.75 0.818 0.829 2.28 1.194 1.21415785764623 2.28895508299442 3.0674 0.9257 1253750 ChemDiv3_000498 COc1ccc(cc1)N(C2SC(=O)N(C2=O)c3ccccc3)C(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 G15 compound treatment 0.36 0.382 0.9 0.308 0.319 0.88 0.435 0.45515785764623 0.93768556877699 1.5651 0.9996 3020552 ChemDiv3_000499 Cc1nc2ccc3nc(NC(=O)c4ccccc4C)sc3c2s1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 G16 compound treatment 0.32 0.342 0.8 0.417 0.428 1.17 0.395 0.41515785764623 0.855280262308059 1.6361 0.9852 3117686 ChemDiv3_000500 CCOc1ccc(cc1)[n+]2c(cn3CCCCCc32)c4ccc(OC)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 G17 compound treatment 0.656 0.678 1.59 1.0 1.01 2.78 0.75 0.77015785764623 1.58662735721982 3.4396 0.9626 1162912 ChemDiv3_000501 CCc1ccc(cc1)c2nc3ccccc3c(=O)o2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 G18 compound treatment 0.394 0.416 0.98 0.087 0.0975 0.27 0.2 0.22015785764623 0.453554393272021 0.9811 0.8834 1671355 ChemDiv3_000502 O=C(Oc1ccc2cc(OC(=O)c3ccccc3)ccc2c1)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 G19 compound treatment 0.654 0.676 1.59 0.273 0.284 0.78 0.677 0.69715785764623 1.43623767291402 2.1967 0.9637 1168078 ChemDiv3_000503 COC(=O)C1=C(C)NC(=O)NC1c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 G20 compound treatment 1.857 1.88 3.14 1.346 1.36 3.2 0.881 0.90115785764623 1.85650473590557 4.7341 0.9752 1591511 ChemDiv3_000504 CCN(CC)S(=O)(=O)c1cccc(c1)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 G21 compound treatment 1.25 1.27 2.67 1.2 1.21 3.04 0.419 0.43915785764623 0.904723446189418 3.818 0.9212 1660119 ChemDiv3_000505 CCOC(=O)c1c(NC(=O)c2ccccc2C(=O)O)sc3CCCCc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 G22 compound treatment 0.346 0.368 0.86 0.6 0.611 1.68 0.814 0.83415785764623 1.71847584757011 2.4601 0.9638 1447109 ChemDiv3_000506 CC(NS(=O)(=O)c1ccc(cc1)C(C)(C)C)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 G23 mock treatment -0.2 -0.178 -0.42 -0.217 -0.206 -0.57 -0.243 -0.22284214235377 -0.45908437587139 -0.8348 -0.9917 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 G24 mock treatment -0.273 -0.251 -0.59 -0.231 -0.22 -0.61 0.143 0.16315785764623 0.336126831553794 -0.497 -0.5457 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 H01 compound treatment 1.296 1.32 2.72 0.346 0.357 0.98 1.154 1.17415785764623 2.25287587335365 3.4344 0.9378 1421806 ChemDiv3_000507 Nc1sc(c(Cc2ccccc2)c1C(=O)O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 H02 compound treatment 0.12 0.142 0.33 0.269 0.28 0.77 0.161 0.18115785764623 0.373209219464813 0.8513 0.9287 3020553 ChemDiv3_000508 Cc1ccc2n(CC=C)c(=O)n(CC=C)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 H03 compound treatment 3.643 3.66 3.87 3.643 3.65 4.5 1.509 1.52915785764623 2.53607168562106 6.2959 0.9755 3117687 ChemDiv3_000509 Clc1ccccc1/C=C/C=N/c2ccc(cc2)N3CCOCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 H04 compound treatment 0.536 0.558 1.31 0.24 0.251 0.69 0.37 0.39015785764623 0.803776945764978 1.6189 0.9605 1282292 ChemDiv3_000510 CC(C)CNP(=O)(OC1CC(C)CCC1C(C)C)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 H05 compound treatment -0.115 -0.0933 -0.22 0.125 0.136 0.37 0.081 0.10115785764623 0.208398606526951 0.2086 0.4345 3020554 ChemDiv3_000511 CN1C(=O)N(C)C(=O)C(=CNC2(CC3CC4CC(C3)C2)C4)C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 H06 compound treatment 0.625 0.647 1.52 0.333 0.344 0.94 0.486 0.50615785764623 1.04275233452488 2.0253 0.9775 1916294 ChemDiv3_000512 O=C(NC(Sc1ncccn1)C(=O)c2ccccc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 H07 compound treatment 0.677 0.699 1.64 0.5 0.511 1.4 5.265 5.28515785764623 3.67435887443443 3.8802 0.9103 1433778 ChemDiv3_000513 OC(=O)CSc1nc2ccccc2o1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 H08 compound treatment 0.839 0.861 2.02 0.889 0.9 2.47 0.829 0.84915785764623 1.74937783749596 3.606 0.9899 1920143 ChemDiv3_000514 Sc1n[n+]2c(cc(nc2s1)c3ccccc3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 H09 compound treatment 0.25 0.272 0.64 -0.03 -0.0195 -0.05 0.108 0.12815785764623 0.26402218839348 0.4905 0.7073 3020555 ChemDiv3_000515 Nc1cc(N)cc(c1)C(=O)OCN2C(=O)c3ccccc3C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 H10 compound treatment 0.731 0.753 1.77 0.538 0.549 1.51 0.806 0.82615785764623 1.70199478627633 2.8751 0.9978 3117688 ChemDiv3_000516 O=C(NCc1ccccc1)/C(=C\c2ccccc2)/NC(=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 H11 compound treatment -1.032 -1.01 -2.38 -0.346 -0.335 -0.92 -0.306 -0.28584214235377 -0.588872733559956 -2.2444 -0.8578 3117689 ChemDiv3_000517 CCN1/C(=C\2/N(C(=S)N(C)C2=O)c3ccccc3)/C=Cc4ccccc14 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 H12 compound treatment 1.667 1.69 3.02 0.8 0.811 2.23 1.029 1.04915785764623 2.1317474852111 4.2586 0.9872 1591023 ChemDiv3_000518 CC(=O)Nc1ccc(NS(=O)(=O)C)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 H13 compound treatment 0.115 0.137 0.32 0.217 0.228 0.63 0.226 0.24615785764623 0.507117842476826 0.8394 0.9683 3020556 ChemDiv3_000519 CC/C(=C\c1sc2ccc(OC)cc2[n+]1CC)/SCC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 H14 compound treatment 0.074 0.0957 0.23 0.542 0.553 1.52 0.303 0.32315785764623 0.665748057429518 1.3908 0.8313 1680898 ChemDiv3_000520 S=C(NC1CCCCC1)C2(CC3CC4CC(C3)CC2)C4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 H15 compound treatment 0.462 0.484 1.14 0.36 0.371 1.02 0.093 0.11315785764623 0.233120198467631 1.3793 0.893 1183680 ChemDiv3_000521 Clc1ccccc1NC(=O)c2cc3ccccc3oc2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 H16 compound treatment -0.192 -0.17 -0.4 1.0 1.01 2.78 -0.088 -0.0678421423537703 -0.139763813304282 1.2911 0.4596 1868581 ChemDiv3_000522 Nc1cc(=O)[nH]c(SCC=C)n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 H17 compound treatment 0.333 0.355 0.83 0.333 0.344 0.94 0.049 0.0691578576462297 0.142474361351806 1.1089 0.8747 1530765 ChemDiv3_000523 CC(C)(O)C1(CC2CC3C1)CC(C2)(C3)C(C)(C)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 H18 compound treatment 0.154 0.176 0.41 0.435 0.446 1.22 0.2 0.22015785764623 0.453554393272021 1.2072 0.8816 1142850 ChemDiv3_000524 CC1(C)CC(C)(O)P(=O)(O1)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 H19 compound treatment 0.387 0.409 0.96 0.308 0.319 0.88 0.0 0.0201578576462297 0.0415278609273661 1.0843 0.8336 1258965 ChemDiv3_000525 COC(OC)(C(=O)c1ccccc1)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 H20 compound treatment 2.355 2.38 3.41 2.036 2.05 3.78 1.968 1.98815785764623 2.8097965232722 5.7729 0.9929 1712075 ChemDiv3_000526 Nc1ccc(cc1)C(=O)Nc2ccc(O)c(c2)c3nc4ccccc4o3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 H21 compound treatment 1.724 1.75 3.06 1.308 1.32 3.16 1.389 1.40915785764623 2.44894094468044 5.0024 0.9942 3020557 ChemDiv3_000527 CC(C)(C)N/C=C\1/C=C(SC1=S)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 H22 compound treatment 0.621 0.643 1.51 1.0 1.01 2.78 1.543 1.56315785764623 2.55939779269871 3.9537 0.972 1374190 ChemDiv3_000528 COc1ccc(CC(CC(=O)O)C(=O)Nc2ccccc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 H23 mock treatment 0.0 0.0217 0.05 0.769 0.78 2.14 0.211 0.23115785764623 0.476215852550977 1.541 0.7021 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 H24 mock treatment 0.119 0.141 0.33 0.184 0.195 0.53 0.278 0.29815785764623 0.614244740886436 0.8543 0.972 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 I01 compound treatment 0.929 0.951 2.24 0.52 0.531 1.46 1.132 1.15215785764623 2.2325039903181 3.4218 0.9833 1677573 ChemDiv3_000529 CN1C(=O)c2ccc(NC(=O)c3cccc4ccccc34)cc2C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 I02 compound treatment -0.107 -0.0853 -0.2 0.111 0.122 0.33 0.054 0.0741578576462297 0.152775024660423 0.1651 0.3945 1561089 ChemDiv3_000530 C1C2CC3CC1CC(C2)(C3)c4coc(n4)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 I03 compound treatment 1.308 1.33 2.73 1.238 1.25 3.08 0.844 0.86415785764623 1.78027982742181 4.3807 0.9773 1284188 ChemDiv3_000531 CN(C)c1ccc(cc1)c2nc3ccc4ccccc4c3c5CCCc52 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 I04 compound treatment 0.517 0.539 1.27 0.417 0.428 1.17 -0.027 -0.0068421423537703 -0.0140957209391624 1.4017 0.8112 3020558 ChemDiv3_000532 O=C/1N(CNc2ccccc2)C(=S)S\C1=C\c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 I05 compound treatment -0.304 -0.282 -0.66 -0.238 -0.227 -0.62 0.233 0.25315785764623 0.521538771108889 -0.4432 -0.4219 3117690 ChemDiv3_000533 O=C/1/C(=C/c2cc3ccccc3o2)/CC\C1=C/c4cc5ccccc5o4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 I06 compound treatment 0.24 0.262 0.62 0.4 0.411 1.13 0.929 0.94915785764623 1.95539110366829 2.1356 0.9127 1740048 ChemDiv3_000534 Cc1ccc(cc1C)C2(CC3CC4CC(CN)(C3)C2)C4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 I07 compound treatment 0.308 0.33 0.78 0.261 0.272 0.75 0.483 0.50315785764623 1.03657193653971 1.477 0.9885 3117691 ChemDiv3_000535 CC(C)C1CCC(C)/C(=C\c2ccc(N)cc2)/C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 I08 compound treatment 0.0 0.0217 0.05 0.286 0.297 0.81 0.097 0.11715785764623 0.241360729114524 0.6392 0.7508 3020559 ChemDiv3_000536 Cc1cccc(/N=C/c2c(C)c(C#N)c3nc4ccccc4n3c2O)c1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 I09 compound treatment -0.08 -0.0583 -0.14 0.211 0.222 0.61 0.214 0.23415785764623 0.482396250536147 0.5507 0.6982 3117692 ChemDiv3_000537 Cn1c(c2ccc3ccccc3n2)[n+](C)c4ccccc14 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 I10 compound treatment -0.192 -0.17 -0.4 0.273 0.284 0.78 0.0 0.0201578576462297 0.0415278609273661 0.2424 0.2764 3020560 ChemDiv3_000538 Cc1ccc(/C=N/c2cccc3ccccc23)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 I11 compound treatment 1.167 1.19 2.59 1.045 1.06 2.84 1.97 1.99015785764623 2.81082143470654 4.7569 0.9992 3117694 ChemDiv3_000539 CC(C)c1c(C#N)c(N)nc(SCC(=O)c2ccc(Cl)c(Cl)c2)c1C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 I12 compound treatment 0.5 0.522 1.23 0.542 0.553 1.52 0.541 0.56115785764623 1.15605963091966 2.2525 0.9928 1294664 ChemDiv3_000540 O=S(=O)(N1CCCc2ccccc12)c3ccc4ccccc4c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 I13 compound treatment 1.069 1.09 2.48 0.826 0.837 2.3 -0.036 -0.0158421423537703 -0.0326369148946718 2.7422 0.8103 3020561 ChemDiv3_000541 CCOc1c(NC(=O)c2ccc(N)cc2)cc(NC(=O)c3ccc(N)cc3)cc1C(=O)N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 I14 compound treatment 0.185 0.207 0.49 0.115 0.126 0.34 -0.056 -0.0358421423537703 -0.0738395681291373 0.4372 0.7279 1029333 ChemDiv3_000542 COc1ccc(cc1)S(=O)(=O)c2ccc(OC)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 I15 compound treatment 0.44 0.462 1.09 0.455 0.466 1.28 0.462 0.48215785764623 0.993309150643519 1.939 0.9944 3117695 ChemDiv3_000543 Cc1ccc(cc1)N(CCCCN2C(=O)c3ccccc3C2=O)C(=O)c4cccc(Cl)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 I16 compound treatment 0.067 0.0887 0.21 -0.087 -0.0765 -0.21 -0.206 -0.18584214235377 -0.382859467387628 -0.2219 -0.4586 3020562 ChemDiv3_000544 COc1ccc(cc1)C(=O)C[n+]2cc(c3ccc(OC)cc3)n4CCCCCc42 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 I17 compound treatment -0.091 -0.0693 -0.16 -0.182 -0.171 -0.47 -0.267 -0.24684214235377 -0.508527559752748 -0.6598 -0.9265 1434553 ChemDiv3_000545 CCc1ccc(cc1)C(=O)Nc2ccc(Br)cn2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 I18 compound treatment 0.692 0.714 1.68 0.85 0.861 2.36 0.71 0.73015785764623 1.50422205075089 3.2029 0.9804 3117696 ChemDiv3_000546 OC1=C(C(N(C1=O)c2ccccc2)c3ccccc3)C(=O)/C=C/c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 I19 compound treatment 0.36 0.382 0.9 0.476 0.487 1.34 0.536 0.55615785764623 1.14575896761104 1.9517 0.9875 1267294 ChemDiv3_000547 COc1ccc(cc1)N(CN2C(=O)c3ccccc3C2=O)C(=O)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 I20 compound treatment 0.417 0.439 1.03 0.318 0.329 0.9 0.906 0.92615785764623 1.90800805244865 2.2186 0.9443 1626144 ChemDiv3_000548 CC(C)C1CCC(=C(Cc2ccc(OC(=O)c3ccccc3)cc2)C1=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 I21 compound treatment 0.577 0.599 1.41 0.75 0.761 2.09 0.625 0.64515785764623 1.32911077450441 2.787 0.9782 3020563 ChemDiv3_000549 Cc1sc(NC(=O)/C=C/C(=O)O)c(C#N)c1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 I22 compound treatment 0.423 0.445 1.05 0.81 0.821 2.25 0.935 0.95515785764623 1.96775189963863 3.0417 0.9595 1738105 ChemDiv3_000550 CNC(=O)C1OC(C)(OC1C(=O)NC)C(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 I23 mock treatment -0.28 -0.258 -0.61 -0.1 -0.0895 -0.25 0.125 0.14515785764623 0.299044443642775 -0.3201 -0.4443 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 I24 mock treatment -0.042 -0.0203 -0.05 -0.087 -0.0765 -0.21 0.2 0.22015785764623 0.453554393272021 0.1129 0.2249 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 J01 compound treatment 3.129 3.15 3.72 1.25 1.26 3.09 1.862 1.88215785764623 2.75363826375607 5.5214 0.9923 3020564 ChemDiv3_000551 COc1ccccc1NC(=O)c2c(/N=C/c3c(O)ccc4ccccc34)cnn2C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 J02 compound treatment -0.083 -0.0613 -0.14 0.136 0.147 0.4 0.258 0.27815785764623 0.573042087651971 0.48 0.6713 3117697 ChemDiv3_000552 FC(F)(F)c1nc2cc(Cl)ccc2[nH]1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 J03 compound treatment 0.923 0.945 2.22 1.48 1.49 3.33 1.033 1.05315785764623 2.13583534625227 4.441 0.9781 1921072 ChemDiv3_000553 Clc1cccc(/C=N/c2ccc(cc2)N3CCOCC3)c1Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 J04 compound treatment 0.69 0.712 1.67 0.591 0.602 1.65 0.379 0.39915785764623 0.822318139720487 2.3956 0.9613 1215794 ChemDiv3_000554 Cc1cc(C)n2c(Br)c(CSc3nc4ccccc4o3)nc2n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 J05 compound treatment 0.364 0.386 0.91 0.435 0.446 1.22 0.0 0.0201578576462297 0.0415278609273661 1.2546 0.823 3020627 ChemDiv3_000555 CCN(CC)c1ccc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 J06 compound treatment 0.7 0.722 1.7 0.429 0.44 1.21 0.6 0.62015785764623 1.27760745796133 2.4151 0.9882 1612444 ChemDiv3_000556 O=C(NCn1ccc(=O)[nH]c1=S)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 J07 compound treatment 0.636 0.658 1.55 0.542 0.553 1.52 0.615 0.63515785764623 1.30850944788718 2.5253 0.9974 1318279 ChemDiv3_000557 S=C(N1CCOCC1)c2nc3ccccc3[nH]2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 J08 compound treatment 0.417 0.439 1.03 0.375 0.386 1.06 0.188 0.20815785764623 0.428832801331342 1.455 0.9449 1916211 ChemDiv3_000558 CC(=O)N[N+]1=C(N)c2ccccc2C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 J09 compound treatment 0.318 0.34 0.8 0.429 0.44 1.21 0.375 0.39515785764623 0.814077609073594 1.6286 0.9803 3020628 ChemDiv3_000559 Cc1c(/C=C/2\SC(=NC2=O)c3ccccc3)c(=O)n(c4ccccc4)n1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 J10 compound treatment 1.053 1.07 2.47 0.889 0.9 2.47 0.412 0.43215785764623 0.890302517557355 3.3645 0.9338 1181384 ChemDiv3_000560 CCN(CC)Cn1c(=S)oc2ccccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 J11 compound treatment -0.217 -0.195 -0.46 -0.95 -0.939 -2.58 -0.102 -0.0818421423537703 -0.168605670568408 -1.853 -0.7053 1918939 ChemDiv3_000561 CCn1c(C)nc2cc(ccc12)S(=O)(=O)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 J12 compound treatment 0.214 0.236 0.55 0.038 0.0485 0.13 0.222 0.24215785764623 0.498877311829933 0.6851 0.9043 1013703 ChemDiv3_000562 OC(=O)CNc1ccc(cc1)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 J13 compound treatment 0.75 0.772 1.82 0.261 0.272 0.75 0.333 0.35315785764623 0.727552037281216 1.8989 0.9072 3117698 ChemDiv3_000563 COc1ccc2cc(C(=O)NC(=O)C)/c(=N/c3ccccc3)/oc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 J14 compound treatment 0.087 0.109 0.26 0.227 0.238 0.65 0.355 0.37515785764623 0.772874955839128 0.9706 0.9303 1005380 ChemDiv3_000564 O=C(Oc1cccc2ccccc12)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 J15 compound treatment 0.407 0.429 1.01 0.63 0.641 1.76 1.103 1.12315785764623 2.20505330578096 2.8714 0.9584 1320959 ChemDiv3_000565 Cc1ccccc1NC(=O)CN2C(=O)c3ccccc3C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 J16 compound treatment 1.222 1.24 2.64 1.24 1.25 3.08 0.963 0.98315785764623 2.02543561416688 4.4762 0.9862 3117699 ChemDiv3_000566 Cc1cccc(/C=N/c2ccc(cc2)c3nc4cc(C)c(C)cc4o3)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 J17 compound treatment 0.318 0.34 0.8 0.273 0.284 0.78 0.484 0.50415785764623 1.03863206920143 1.5108 0.991 1212050 ChemDiv3_000567 OC1(C2CC3CC(C2)CC1C3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 J18 compound treatment 0.913 0.935 2.2 0.545 0.556 1.53 0.0 0.0201578576462297 0.0415278609273661 2.1747 0.8124 1521008 ChemDiv3_000568 CCN(CC)P1(=O)OC(C)(C)CC1(C)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 J19 compound treatment -0.238 -0.216 -0.51 -0.083 -0.0725 -0.2 -0.3 -0.27984214235377 -0.576511937589616 -0.7416 -0.9336 1778430 ChemDiv3_000569 CCN1C(=O)/C(=C\2/C=Cc3ccccc3N2CC)/SC1=S 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 J20 compound treatment 0.28 0.302 0.71 0.0 0.0105 0.03 0.088 0.10815785764623 0.222819535159014 0.5551 0.7457 1147350 ChemDiv3_000570 Clc1cccc(NCN2C(=O)CCC2=O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 J21 compound treatment 0.957 0.979 2.3 0.957 0.968 2.66 1.5 1.52015785764623 2.52980082687242 4.3247 0.9983 3020629 ChemDiv3_000571 CN(C)/C=C\1/C=C(SC1=S)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 J22 compound treatment 0.6 0.622 1.46 0.4 0.411 1.13 0.512 0.53215785764623 1.09631578372968 2.1286 0.991 3117701 ChemDiv3_000572 CC(CC(=O)Nc1ccccc1I)Cc2cc(C)cc(C)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 J23 mock treatment 0.045 0.0667 0.16 0.0 0.0105 0.03 -0.385 -0.36484214235377 -0.751623213836095 -0.3267 -0.4252 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 J24 mock treatment 0.032 0.0537 0.13 0.08 0.0905 0.25 -0.302 -0.28184214235377 -0.580632202913063 -0.1187 -0.1843 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 K01 compound treatment 3.444 3.47 3.81 1.13 1.14 2.95 1.813 1.83315785764623 2.72639418000787 5.4781 0.9892 3020630 ChemDiv3_000573 Brc1ccc(/C=N/c2nnc(NC(=O)/C=C/c3ccccc3)s2)s1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 K02 compound treatment 0.346 0.368 0.86 -0.259 -0.248 -0.68 -0.333 -0.31284214235377 -0.644496315426484 -0.2669 -0.2091 1679209 ChemDiv3_000574 O=C(CSC#N)C1(CC2CC3CC(C2)C1)C3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 K03 compound treatment 0.0 0.0217 0.05 0.167 0.178 0.49 0.049 0.0691578576462297 0.142474361351806 0.3933 0.7701 1307245 ChemDiv3_000575 CCN(CC)c1ccc(cc1)C2C3=C(CC(C)(C)CC3=O)OC4=C2C(=O)CC(C)(C)C4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 K04 compound treatment 0.5 0.522 1.23 0.625 0.636 1.75 0.176 0.19615785764623 0.404111209390662 1.9501 0.8977 3020631 ChemDiv3_000576 FC(F)(F)C(=O)N(CN1C(=O)c2ccccc2C1=O)c3ccc(Cl)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 K05 compound treatment 1.75 1.77 3.07 1.261 1.27 3.11 1.152 1.17215785764623 2.25103966971675 4.8682 0.9902 3117702 ChemDiv3_000577 COC(=O)CNC(c1ccccc1)c2cc(Br)ccc2/N=C/c3ccccc3O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 K06 compound treatment 0.763 0.785 1.85 0.375 0.386 1.06 0.786 0.80615785764623 1.66079213304186 2.6362 0.9765 3020632 ChemDiv3_000578 CC(=C)C(=O)Nc1ccc2C(=O)NC(=O)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 K07 compound treatment 0.036 0.0577 0.14 0.174 0.185 0.51 0.273 0.29315785764623 0.60394407757782 0.7198 0.8995 3117703 ChemDiv3_000579 CC(C)C1CCC(C)/C(=C\c2ccc(cc2)N(C)C)/C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 K08 compound treatment 0.259 0.281 0.66 0.261 0.272 0.75 0.395 0.41515785764623 0.855280262308059 1.3058 0.9944 3020633 ChemDiv3_000580 COc1ccc(/C=C/2\Cc3ccccc3C2=O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 K09 compound treatment 0.409 0.431 1.01 0.0 0.0105 0.03 0.126 0.14615785764623 0.301104576304499 0.7755 0.7335 3020634 ChemDiv3_000581 C[n+]1cc(cc2ccccc12)c3ccc4ccccc4n3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 K10 compound treatment 0.714 0.736 1.73 0.615 0.626 1.72 0.282 0.30215785764623 0.622485271533329 2.3509 0.9339 3117704 ChemDiv3_000582 CC(=O)Nc1ccc(/N=C/c2ccc(C)cc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 K11 compound treatment 0.867 0.889 2.09 0.5 0.511 1.4 0.976 0.99615785764623 2.05221733876928 3.2017 0.9857 1317973 ChemDiv3_000583 CC(=O)NS(=O)(=O)c1ccc(Br)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 K12 compound treatment 0.367 0.389 0.91 -0.25 -0.239 -0.66 -0.082 -0.0618421423537703 -0.127403017333942 0.0744 0.0657 1685696 ChemDiv3_000584 COCc1cc(C)nc(N2CCOCC2)c1C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 K13 compound treatment 0.939 0.961 2.26 0.355 0.366 1.0 0.313 0.33315785764623 0.686349384046751 2.2809 0.8887 1680270 ChemDiv3_000585 CCCCN1CCN(CC1)c2nc(c3ccccc3)c4cc(C)ccc4n2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 K14 compound treatment -0.423 -0.401 -0.94 -0.414 -0.403 -1.11 -0.288 -0.26784214235377 -0.551790345648937 -1.5037 -0.9657 3020635 ChemDiv3_000586 COC(=O)Oc1cc2oc(=O)sc2cc1Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 K15 compound treatment 0.458 0.48 1.13 0.739 0.75 2.06 0.667 0.68715785764623 1.41563634629679 2.6579 0.9693 3117705 ChemDiv3_000587 COc1ccc(cc1)C(=O)N(CCCCN2C(=O)c3ccccc3C2=O)c4ccc(C)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 K16 compound treatment -0.292 -0.27 -0.64 -0.125 -0.114 -0.31 -0.025 -0.0048421423537703 -0.00997545561571581 -0.5545 -0.7815 1915086 ChemDiv3_000588 OCCNC(=S)Nc1ccccc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 K17 compound treatment 0.458 0.48 1.13 0.476 0.487 1.34 0.357 0.37715785764623 0.776995221162575 1.8719 0.9779 3020636 ChemDiv3_000589 CCc1ccc(cc1)C(=O)Nc2nccs2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 K18 compound treatment 0.31 0.332 0.78 0.269 0.28 0.77 0.367 0.38715785764623 0.797596547779808 1.3544 0.9999 1362496 ChemDiv3_000590 O=C(Nn1cnc2ccccc2c1=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 K19 compound treatment -0.094 -0.0723 -0.17 0.091 0.102 0.28 0.243 0.26315785764623 0.542140097726122 0.3758 0.5937 3117706 ChemDiv3_000591 NC(=O)C[n+]1cccc2ccccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 K20 compound treatment 2.139 2.16 3.31 1.0 1.01 2.78 0.881 0.90115785764623 1.85650473590557 4.5837 0.9753 3117707 ChemDiv3_000592 C/C(=N\N)/c1c(c2ccccc2)c3cc(Br)ccc3[nH]c1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 K21 compound treatment 0.348 0.37 0.87 -0.333 -0.322 -0.89 0.243 0.26315785764623 0.542140097726122 0.3035 0.2241 1318329 ChemDiv3_000593 OCC1(CC2CC3C1)CC(CO)(C2)C3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 K22 compound treatment 2.382 2.4 3.43 1.964 1.97 3.73 2.7 2.72015785764623 3.11774588689391 5.9298 0.9974 1110839 ChemDiv3_000594 OC(=O)c1ccccc1C(=O)OCc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 K23 mock treatment -0.077 -0.0553 -0.13 -0.042 -0.0315 -0.09 -0.205 -0.18484214235377 -0.380799334725905 -0.3449 -0.838 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 K24 mock treatment -0.091 -0.0693 -0.16 -0.115 -0.104 -0.29 0.074 0.0941578576462297 0.193977677894888 -0.1479 -0.3863 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 L01 compound treatment 0.571 0.593 1.39 1.0 1.01 2.78 -0.342 -0.32184214235377 -0.663037509381994 2.0253 0.6375 1272387 ChemDiv3_000595 CC(=O)Nc1ccc(NC(=O)c2ccnn2C)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 L02 compound treatment 0.231 0.253 0.59 0.269 0.28 0.77 0.219 0.23915785764623 0.492696913844763 1.0711 0.9835 3020637 ChemDiv3_000596 C(Sc1nnc(o1)c2ccccc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 L03 compound treatment 1.68 1.7 3.03 2.24 2.25 3.9 0.833 0.85315785764623 1.75761836814285 5.0153 0.9567 3117708 ChemDiv3_000597 COC(=O)c1ccc(/C=N/c2ccc3oc(nc3c2)c4cccc(OC)c4)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 L04 compound treatment -0.04 -0.0183 -0.04 0.16 0.171 0.47 -0.029 -0.0088421423537703 -0.0182159862626089 0.2351 0.4992 3020638 ChemDiv3_000598 Cc1csc2nc(CSc3ccc(Cl)cc3)c(Br)n12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 L05 compound treatment 0.125 0.147 0.34 0.13 0.141 0.39 0.343 0.36315785764623 0.748153363898449 0.8541 0.9387 3117709 ChemDiv3_000599 CC(=O)NC(=O)c/1cc2ccccc2o\c1=N/c3ccc(cc3)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 L06 compound treatment -0.059 -0.0373 -0.09 -0.182 -0.171 -0.47 -0.237 -0.21684214235377 -0.44672357990105 -0.5806 -0.8863 3020639 ChemDiv3_000600 S=c1cc[nH]c(=S)n1c2nc(sc2c3ccccc3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 L07 compound treatment 0.032 0.0537 0.13 -0.083 -0.0725 -0.2 0.095 0.11515785764623 0.237240463791077 0.0949 0.2838 3117710 ChemDiv3_000601 CC(=O)N1CCc2cc(/N=C/c3ccc(Cl)cc3)ccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 L08 compound treatment 0.219 0.241 0.57 0.0 0.0105 0.03 -0.038 -0.0178421423537703 -0.0367571802181184 0.3224 0.5675 3020640 ChemDiv3_000602 Cc1nc2ccc(/N=C/c3ccc(Br)cc3)cc2s1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 L09 compound treatment 1.839 1.86 3.13 1.367 1.38 3.22 1.722 1.74215785764623 2.67345864437961 5.2119 0.9968 3117711 ChemDiv3_000603 Cc1n[nH]c(C)c1Sc2ccccc2/N=C/c3ccc(C)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 L10 compound treatment 0.182 0.204 0.48 0.6 0.611 1.68 0.583 0.60315785764623 1.24258520271204 1.9626 0.9163 1663127 ChemDiv3_000604 CC(C)OC(=O)C1=C(C)NC(=S)NC1c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 L11 compound treatment 0.552 0.574 1.35 -0.071 -0.0605 -0.17 0.033 0.0531578576462297 0.109512238764234 0.7465 0.5472 1238798 ChemDiv3_000605 CC[N+]1=C(C)C(C)(C)c2cc(ccc12)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 L12 compound treatment 0.438 0.46 1.08 0.286 0.297 0.81 0.581 0.60115785764623 1.23846493738859 1.8098 0.9863 3117713 ChemDiv3_000606 Brc1cccc(NC(=O)c2cccc3-c4ccccc4C(=O)c32)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 L13 compound treatment 0.115 0.137 0.32 -0.063 -0.0525 -0.14 -0.088 -0.0678421423537703 -0.139763813304282 0.0217 0.0572 1507618 ChemDiv3_000607 COc1ccc2oc(=N)c(cc2c1)c3nc4ccccc4[nH]3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 L14 compound treatment 0.24 0.262 0.62 0.154 0.165 0.45 0.107 0.12715785764623 0.261962055731756 0.7677 0.9508 3020641 ChemDiv3_000608 CNc1ncnc(S)c1N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 L15 compound treatment 0.231 0.253 0.59 0.12 0.131 0.36 -0.118 -0.0978421423537703 -0.20156779315598 0.4339 0.6002 1703537 ChemDiv3_000609 O=C(CN1C(=O)c2ccccc2C1=O)Nc3nccs3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 L16 compound treatment 0.29 0.312 0.73 0.148 0.159 0.44 0.143 0.16315785764623 0.336126831553794 0.8689 0.9479 3117714 ChemDiv3_000610 Oc1ccc(Cl)cc1/C=N/c2ccc3oc(Cc4ccc(Cl)cc4)nc3c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 L17 compound treatment 0.16 0.182 0.43 0.182 0.193 0.53 0.0 0.0201578576462297 0.0415278609273661 0.5762 0.8456 1529335 ChemDiv3_000611 OC(=O)C=C1C2CC3CC(C2)CC1C3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 L18 compound treatment 0.458 0.48 1.13 0.077 0.0875 0.24 0.278 0.29815785764623 0.614244740886436 1.145 0.876 3117715 ChemDiv3_000612 Clc1ccccc1/C=C\2/SC(=O)N(C2=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 L19 compound treatment 0.759 0.781 1.84 0.739 0.75 2.06 0.367 0.38715785764623 0.797596547779808 2.7099 0.9434 3117716 ChemDiv3_000613 CCOc1ccc(/C=C(\NC(=O)c2ccccc2)/C(=O)NC)c3ccccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 L20 compound treatment 0.278 0.3 0.7 0.296 0.307 0.84 -0.077 -0.0568421423537703 -0.117102354025326 0.8257 0.7475 3020642 ChemDiv3_000614 COc1cccc2ccc(Cl)nc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 L21 compound treatment 0.686 0.708 1.66 0.296 0.307 0.84 0.26 0.28015785764623 0.577162352975417 1.7807 0.9118 3020643 ChemDiv3_000615 CN/C=C\1/C=C(SC1=S)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 L22 compound treatment 0.0 0.0217 0.05 0.111 0.122 0.33 0.27 0.29015785764623 0.59776367959265 0.5673 0.8263 3117717 ChemDiv3_000616 N#CCC(c1ccccc1)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 L23 mock treatment 0.242 0.264 0.62 0.034 0.0445 0.12 -0.048 -0.0278421423537703 -0.0573585068353511 0.3956 0.6233 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 L24 mock treatment 0.135 0.157 0.37 -0.125 -0.114 -0.31 -0.068 -0.0478421423537703 -0.0985611600698166 -0.0257 -0.052 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 M01 compound treatment 0.185 0.207 0.49 -0.13 -0.119 -0.33 -0.206 -0.18584214235377 -0.382859467387628 -0.1299 -0.1854 1490670 ChemDiv3_000617 O=C(Oc1ccccc1)Oc2ccc3oc(=O)sc3c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 M02 compound treatment 0.222 0.244 0.57 0.2 0.211 0.58 0.019 0.0391578576462297 0.0806703815001083 0.7115 0.8694 3117718 ChemDiv3_000618 Cc1ccc(Oc2ccc(C)c(C)c2)cc1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 M03 compound treatment 0.077 0.0987 0.23 0.381 0.392 1.08 0.4 0.42015785764623 0.865580925616676 1.2549 0.8962 1380597 ChemDiv3_000619 COc1ccc(cc1)c2nc3ccc4ccccc4c3c5CCCc52 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 M04 compound treatment 0.071 0.0927 0.22 0.07 0.0805 0.22 -0.129 -0.10884214235377 -0.224229252434936 0.1242 0.3241 3020644 ChemDiv3_000620 FC(F)(F)C(=O)N(CN1C(=O)CCC1=O)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 M05 compound treatment 0.182 0.204 0.48 0.048 0.0585 0.16 0.067 0.0871578576462297 0.179556749262825 0.4731 0.8822 1629777 ChemDiv3_000621 Nc1ccc(Br)cc1C(O)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 M06 compound treatment 0.636 0.658 1.55 0.143 0.154 0.42 0.111 0.13115785764623 0.27020258637865 1.2928 0.795 3117719 ChemDiv3_000622 CNc1cc(NC)c2ncnc3-c4ccccc4C(=O)c1c32 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 M07 compound treatment 0.8 0.822 1.93 0.905 0.916 2.52 0.931 0.95115785764623 1.95951136899173 3.6997 0.9922 3020645 ChemDiv3_000623 CC(C)C1CCC(C)/C(=C/c2ccc(NC(=O)CCC(=O)O)cc2)/C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 M08 compound treatment 0.2 0.222 0.52 0.619 0.63 1.73 0.407 0.42715785764623 0.880001854248739 1.8078 0.8996 1472960 ChemDiv3_000624 COc1ccc2CN(C(=O)c2c1OC)c3nnc[nH]3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 M09 compound treatment 0.565 0.587 1.38 0.571 0.582 1.6 1.182 1.20215785764623 2.27825857736929 3.0347 0.977 3020646 ChemDiv3_000625 CC(=O)n1c2ccccc2c3cc(Br)ccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 M10 compound treatment 0.103 0.125 0.29 0.167 0.178 0.49 0.419 0.43915785764623 0.904723446189418 0.9733 0.9106 3117720 ChemDiv3_000626 COc1ccc(/C=N/c2cccc(Cl)c2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 M11 compound treatment 2.52 2.54 3.49 2.136 2.15 3.84 0.879 0.89915785764623 1.85238447058212 5.3001 0.9622 1922766 ChemDiv3_000627 Oc1ccccc1/C=N/c2ccc(cc2)c3nc4ccccc4s3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 M12 compound treatment -0.44 -0.418 -0.98 -0.4 -0.389 -1.07 -0.425 -0.40484214235377 -0.834028520305026 -1.6676 -0.9949 3020648 ChemDiv3_000628 CCN1C(=C(C#N)C#N)C=Cc2ccccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 M13 compound treatment 0.519 0.541 1.27 0.391 0.402 1.1 0.344 0.36415785764623 0.750213496560172 1.8045 0.9789 1708776 ChemDiv3_000629 C1CC[N+]2(C1)CCN(CC2)c3ncccn3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 M14 compound treatment 0.038 0.0597 0.14 0.08 0.0905 0.25 -0.081 -0.0608421423537703 -0.125342884672219 0.1523 0.4882 1728722 ChemDiv3_000630 COc1ccc(cc1)N2C(=O)c3ccc(Oc4ccccc4)cc3C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 M15 compound treatment 1.16 1.18 2.58 0.413 0.424 1.16 1.111 1.13115785764623 2.2126950407219 3.4402 0.9572 3020649 ChemDiv3_000631 COc1cccc(/N=C\c2c[nH]c3ccccc23)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 M16 compound treatment 0.5 0.522 1.23 0.65 0.661 1.82 0.006 0.0261578576462297 0.0538886568977057 1.7875 0.8156 3117721 ChemDiv3_000632 Brc1ccc2NC(=O)CN(C(c3ccccc3)c2c1)C(=O)/C=C/c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 M17 compound treatment 0.0 0.0217 0.05 0.048 0.0585 0.16 0.074 0.0941578576462297 0.193977677894888 0.2343 0.9112 1294702 ChemDiv3_000633 C1CCCN(CC1)c2nc(nc(n2)N3CCCCCC3)N4CCCCCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 M18 compound treatment 0.333 0.355 0.83 0.316 0.327 0.9 0.321 0.34115785764623 0.702830445340537 1.4055 0.9951 3117722 ChemDiv3_000634 Brc1ccc(NC(=O)Nc2ccccc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 M19 compound treatment 0.391 0.413 0.97 0.455 0.466 1.28 0.296 0.31615785764623 0.651327128797455 1.6751 0.9666 1311944 ChemDiv3_000635 c1c(nc2ccccn12)c3ccc(cc3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 M20 compound treatment 0.478 0.5 1.18 0.045 0.0555 0.15 2.645 2.66515785764623 3.09846162669653 2.5556 0.7704 1216291 ChemDiv3_000636 OCCNC(=S)NC1(CC2CC3CC(C2)C1)C3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 M21 compound treatment 1.44 1.46 2.84 1.545 1.56 3.39 2.281 2.30115785764623 2.956473920764 5.308 0.997 1664260 ChemDiv3_000637 OC(=O)c1cc(ccc1O)C2(CC3CC4CC(C3)C2)C4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 M22 compound treatment 0.179 0.201 0.47 0.133 0.144 0.39 0.2 0.22015785764623 0.453554393272021 0.7621 0.9972 3020650 ChemDiv3_000638 Fc1ccccc1C(=O)Nc2cc(ccc2Br)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 M23 mock treatment 0.2 0.222 0.52 -0.19 -0.179 -0.49 -0.086 -0.0658421423537703 -0.135643547980836 -0.062 -0.0848 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 M24 mock treatment 0.0 0.0217 0.05 -0.258 -0.247 -0.68 -0.413 -0.39284214235377 -0.809306928364346 -0.8304 -0.7847 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 N01 compound treatment 0.862 0.884 2.08 0.5 0.511 1.4 0.481 0.50115785764623 1.03245167121626 2.6062 0.961 3020651 ChemDiv3_000639 Cn1nccc1C(=O)Nc2ccc(Cl)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 N02 compound treatment 0.417 0.439 1.03 0.391 0.402 1.1 0.281 0.30115785764623 0.620425138871606 1.591 0.9742 3117723 ChemDiv3_000640 COC(=O)CSc1nnc(o1)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 N03 compound treatment 0.407 0.429 1.01 0.545 0.556 1.53 -0.393 -0.37284214235377 -0.768104275129881 1.0201 0.5141 3117724 ChemDiv3_000641 COc1cc(Br)cc(/C=N/c2cccc(c2)c3nc4ccccc4o3)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 N04 compound treatment 0.185 0.207 0.49 0.609 0.62 1.7 0.103 0.12315785764623 0.253721525084863 1.41 0.7884 1628862 ChemDiv3_000642 CCOC(=O)c1csc(NC(=O)c2ccc(cc2)S(=O)(=O)N(CC)CC)n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 N05 compound treatment 0.348 0.37 0.87 0.4 0.411 1.13 0.333 0.35315785764623 0.727552037281216 1.5734 0.9837 1290427 ChemDiv3_000643 CC(=O)Oc1ccccc1N(C(=O)C)S(=O)(=O)c2ccc(C)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 N06 compound treatment -0.125 -0.103 -0.24 0.143 0.154 0.42 -0.269 -0.24884214235377 -0.512647825076195 -0.1928 -0.2726 1570356 ChemDiv3_000644 CC(C)(C)C(=O)Nc1c(Cl)sc2nccc(=O)n12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 N07 compound treatment 0.045 0.0667 0.16 0.3 0.311 0.85 0.138 0.15815785764623 0.325826168245178 0.7713 0.8323 3020698 ChemDiv3_000645 CC(=O)N1CCc2cc(/N=C/c3ccc(O)cc3)ccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 N08 compound treatment -0.28 -0.258 -0.61 0.846 0.857 2.35 0.086 0.10615785764623 0.218699269835568 1.1342 0.4647 3020699 ChemDiv3_000646 CN(C)/C=C/c1cc(=S)c2ccccc2s1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 N09 compound treatment 0.217 0.239 0.56 0.375 0.386 1.06 0.436 0.45615785764623 0.939745701438714 1.4783 0.9704 1598396 ChemDiv3_000647 CSc1nnc-2c(OC(Nc3ccccc32)C4CCC(=CC4)C)n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 N10 compound treatment 1.238 1.26 2.66 0.762 0.773 2.12 1.349 1.36915785764623 2.41810212865657 4.1578 0.9958 3020700 ChemDiv3_000648 Oc1ccc(/C=C/2\SC(=S)N(CCc3ccccc3)C2=O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 N11 compound treatment 0.346 0.368 0.86 0.13 0.141 0.39 0.418 0.43815785764623 0.902663313527695 1.2435 0.9503 3020701 ChemDiv3_000649 CN1/C(=C/C=C/c2oc3ccccc3[n+]2C)/Oc4ccccc14 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 N12 compound treatment 0.281 0.303 0.71 0.32 0.331 0.91 0.617 0.63715785764623 1.31262971321063 1.6933 0.9688 3117725 ChemDiv3_000650 Clc1ccc(/C=N/C(=O)CC#N)c(Cl)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 N13 compound treatment 0.867 0.889 2.09 0.208 0.219 0.6 0.407 0.42715785764623 0.880001854248739 2.0617 0.8787 1340722 ChemDiv3_000651 N=c1oc2ccc3ccccc3c2cc1C(=O)Nc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 N14 compound treatment -0.591 -0.569 -1.34 -0.522 -0.511 -1.41 -0.2 -0.17984214235377 -0.370498671417289 -1.7986 -0.91 3117726 ChemDiv3_000652 COc1cc(/C=C\2/SC(=S)N(CC=C)C2=O)ccc1OC(=O)c3ccco3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 N15 compound treatment 0.64 0.662 1.56 0.762 0.773 2.12 0.844 0.86415785764623 1.78027982742181 3.1521 0.9919 3020702 ChemDiv3_000653 CC1=N/C(=C/c2cccnc2)/C(=O)O1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 N16 compound treatment -0.286 -0.264 -0.62 -0.4 -0.389 -1.07 0.179 0.19915785764623 0.410291607375832 -0.74 -0.5675 3117727 ChemDiv3_000654 CCN1/C(=C/c2ccc3ccccc3[n+]2CC)/Sc4cc(NC(=O)C)ccc14 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 N17 compound treatment 1.455 1.48 2.86 1.667 1.68 3.5 1.565 1.58515785764623 2.57419203970688 5.1559 0.9916 1208186 ChemDiv3_000655 OC(=O)c1cc(nc2ccc(Br)cc12)C3(CC4CC5CC(C4)C3)C5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 N18 compound treatment 0.238 0.26 0.61 0.182 0.193 0.53 0.222 0.24215785764623 0.498877311829933 0.9461 0.9963 3020703 ChemDiv3_000656 CCN1C(=O)/C(=C\C(=C\c2ccccc2)\C)/SC1=S 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 N19 compound treatment -0.048 -0.0263 -0.06 -0.105 -0.0945 -0.26 0.0 0.0201578576462297 0.0415278609273661 -0.1617 -0.5986 3020704 ChemDiv3_000657 CN1C(=O)/C(=C\Nc2ccccc2)/C=C1c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 N20 compound treatment 0.48 0.502 1.18 0.538 0.549 1.51 0.618 0.63815785764623 1.31468984587235 2.3106 0.995 3117728 ChemDiv3_000658 Cc1cccc(c1)N2C(=O)/C(=C\3/C(=O)Nc4ccccc34)/SC2=S 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 N21 compound treatment 0.625 0.647 1.52 0.435 0.446 1.22 0.45 0.47015785764623 0.96858755870284 2.1443 0.9838 1544837 ChemDiv3_000659 Cc1cc(=O)nc(SCc2nc3ccccc3[nH]2)[nH]1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 N22 compound treatment 1.273 1.29 2.69 1.409 1.42 3.26 0.523 0.54315785764623 1.11897724300864 4.0863 0.9334 1021435 ChemDiv3_000660 Nc1ccc(NS(=O)(=O)c2ccccc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 N23 mock treatment -0.192 -0.17 -0.4 -0.217 -0.206 -0.57 0.179 0.19915785764623 0.410291607375832 -0.322 -0.3992 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 N24 mock treatment -0.091 -0.0693 -0.16 -0.238 -0.227 -0.62 -0.362 -0.34184214235377 -0.704240162616459 -0.8616 -0.9016 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 O01 compound treatment 1.118 1.14 2.54 0.258 0.269 0.74 0.697 0.71715785764623 1.47744032614849 2.7441 0.9063 1913320 ChemDiv3_000661 O=C(Oc1ccccc1)/C=C/c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 O02 compound treatment 0.833 0.855 2.01 1.043 1.05 2.84 1.378 1.39815785764623 2.44055448859081 4.2074 0.9905 3020705 ChemDiv3_000662 Cc1cc(C)c(NC(=S)NC(=O)c2ccccc2)c(C)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 O03 compound treatment 0.44 0.462 1.09 0.583 0.594 1.63 0.528 0.54815785764623 1.12927790631726 2.2206 0.9819 3117729 ChemDiv3_000663 CCOc1ccc(N/C=N/c2ccc(OCC)cc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 O04 compound treatment 0.522 0.544 1.28 0.565 0.576 1.58 0.379 0.39915785764623 0.822318139720487 2.1262 0.9692 1253491 ChemDiv3_000664 N#CCCN(Cn1c2ccccc2c3ccccc13)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 O05 compound treatment 1.24 1.26 2.66 0.739 0.75 2.06 0.241 0.26115785764623 0.538019832402675 3.037 0.8909 1678987 ChemDiv3_000665 Cc1ccc2nc(cc(C(=O)NCc3ccccc3)c2c1)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 O06 compound treatment 0.762 0.784 1.84 0.154 0.165 0.45 0.194 0.21415785764623 0.441193597301681 1.5801 0.8108 1464157 ChemDiv3_000666 Cc1cc(C)c(cc1C(=O)c2ccccc2)C(=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 O07 compound treatment 1.469 1.49 2.87 0.619 0.63 1.73 0.531 0.55115785764623 1.13545830430242 3.3093 0.9361 1645442 ChemDiv3_000667 CCOC(=O)c1ccc(NC(=O)CCc2c[nH]c3ccccc23)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 O08 compound treatment 1.222 1.24 2.64 1.16 1.17 2.99 -0.061 -0.0408421423537703 -0.0841402314377537 3.2034 0.8026 1026640 ChemDiv3_000668 Nc1ccccc1CC(c2c[nH]c3ccccc23)c4c[nH]c5ccccc45 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 O09 compound treatment 0.833 0.855 2.01 1.13 1.14 2.95 0.892 0.91215785764623 1.87916619518453 3.9491 0.9788 1267081 ChemDiv3_000669 CCN(CC)S(=O)(=O)c1cc(ccc1C)C(=O)Nc2ccccc2C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 O10 compound treatment 0.429 0.451 1.06 0.346 0.357 0.98 0.288 0.30815785764623 0.634846067503669 1.5442 0.9793 3117730 ChemDiv3_000670 CCOc1ccc(/C=N/c2ccc3sc(C)nc3c2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 O11 compound treatment 1.148 1.17 2.57 0.818 0.829 2.28 1.372 1.39215785764623 2.43595021281565 4.2043 0.9988 3020706 ChemDiv3_000671 CC(C)(C)c1cc(c2OCN(CC(=O)O)Cc2c1)C(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 O12 compound treatment 0.512 0.534 1.26 0.269 0.28 0.77 0.608 0.62815785764623 1.29408851925512 1.9154 0.9774 3117731 ChemDiv3_000672 CCN(CC)c1ccc2cc(C(=O)N)/c(=N/c3ccc(F)cc3)/oc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 O13 compound treatment 0.563 0.585 1.38 0.2 0.211 0.58 0.71 0.73015785764623 1.50422205075089 1.9965 0.9423 3020707 ChemDiv3_000673 Clc1ccc2nc(Cl)cc(c3ccccc3)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 O14 compound treatment 0.4 0.422 0.99 0.391 0.402 1.1 0.292 0.31215785764623 0.643086598150562 1.581 0.9777 3117732 ChemDiv3_000674 Cc1cccc(C)c1OC(=O)Cc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 O15 compound treatment 0.25 0.272 0.64 0.105 0.116 0.32 0.464 0.48415785764623 0.997429415966965 1.1281 0.9199 3020708 ChemDiv3_000675 C(=N/c1cccc2ccccc12)/c3c[nH]c4ccccc34 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 O16 compound treatment 0.6 0.622 1.46 1.043 1.05 2.84 0.706 0.72615785764623 1.495981520104 3.3456 0.9493 1675948 ChemDiv3_000676 OC(=O)C(NC(=O)c1ccc(F)cc1)C2(CC3CC4CC(C3)C2)C4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 O17 compound treatment -0.217 -0.195 -0.46 -0.158 -0.147 -0.41 0.222 0.24215785764623 0.498877311829933 -0.2112 -0.2673 1019063 ChemDiv3_000677 CC(C)(C)c1ccc(O)c(N)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 O18 compound treatment 1.308 1.33 2.73 0.52 0.531 1.46 0.742 0.76215785764623 1.57014629592604 3.3226 0.9581 1676074 ChemDiv3_000678 OC(=O)C1CCC(CC1)c2ccc(cc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 O19 compound treatment 0.774 0.796 1.87 0.391 0.402 1.1 0.533 0.55315785764623 1.13957856962587 2.3756 0.9683 3020709 ChemDiv3_000679 CC(C(=O)c1ccccc1)[n+]2cccc(Br)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 O20 compound treatment 1.038 1.06 2.45 0.68 0.691 1.9 0.387 0.40715785764623 0.838799201014273 2.9932 0.9328 1276194 ChemDiv3_000680 CC1(CC2CC3C1)CC(C2)(C3)NC(=O)c4ccc(Cl)cc4Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 O21 compound treatment 0.004 0.0257 0.06 0.417 0.428 1.17 0.667 0.68715785764623 1.41563634629679 1.5304 0.8315 1695393 ChemDiv3_000681 O=C(N1CCOCC1)C2(CC3CC4C2)CC(C3)(C4)C(=O)N5CCOCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 O22 compound treatment 2.68 2.7 3.55 1.88 1.89 3.67 0.736 0.75615785764623 1.5577854999557 5.0686 0.9493 1315761 ChemDiv3_000682 CCN(CC)S(=O)(=O)c1cccc2cc(C(=O)O)c(O)cc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 O23 mock treatment -0.037 -0.0153 -0.04 0.217 0.228 0.63 0.222 0.24215785764623 0.498877311829933 0.6282 0.7845 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 O24 mock treatment -0.056 -0.0343 -0.08 -0.083 -0.0725 -0.2 -0.347 -0.32684214235377 -0.67333817269061 -0.5503 -0.7787 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 P01 compound treatment 0.536 0.558 1.31 0.167 0.178 0.49 0.25 0.27015785764623 0.556561026358185 1.3604 0.9032 1316678 ChemDiv3_000683 O=C(c1ccccc1)C2(CN3CN4CN(C3)C2)C4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 P02 compound treatment 0.231 0.253 0.59 0.148 0.159 0.44 0.2 0.22015785764623 0.453554393272021 0.8565 0.9899 3117733 ChemDiv3_000684 CC(C)OC(=O)CSc1nnc(o1)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 P03 compound treatment 0.893 0.915 2.15 1.28 1.29 3.13 1.171 1.19115785764623 2.26835835108707 4.3578 0.9854 1919584 ChemDiv3_000685 Oc1ccccc1/C=N/c2ccc3oc(nc3c2)c4cccc(I)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 P04 compound treatment 0.467 0.489 1.15 0.44 0.451 1.24 0.273 0.29315785764623 0.60394407757782 1.7271 0.9627 3020710 ChemDiv3_000686 OCCNC(=O)c1cc[n+](CC(=O)c2cccs2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 P05 compound treatment 0.32 0.342 0.8 0.455 0.466 1.28 0.207 0.22715785764623 0.467975321904084 1.4728 0.9312 1512305 ChemDiv3_000687 O=C(Oc1ccccc1N(C(=O)c2ccccc2)S(=O)(=O)c3ccccc3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 P06 compound treatment 0.308 0.33 0.78 0.0 0.0105 0.03 0.081 0.10115785764623 0.208398606526951 0.5848 0.7278 3020711 ChemDiv3_000688 Cc1ccc(/N=C/c2cn(nc2c3ccccc3)c4ccccc4)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 P07 compound treatment -0.034 -0.0123 -0.03 0.08 0.0905 0.25 0.061 0.0811578576462297 0.167195953292486 0.2234 0.7418 1010956 ChemDiv3_000689 FC(F)(F)C(=O)Nc1ccccc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 P08 compound treatment 0.621 0.643 1.51 0.433 0.444 1.22 -0.075 -0.0548421423537703 -0.11298208870188 1.5113 0.7769 3117734 ChemDiv3_000690 CC(C)C1CCC(C)CC1OC(=O)Cn2c[n+](C)c3ccccc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 P09 compound treatment 0.485 0.507 1.19 0.533 0.544 1.49 0.59 0.61015785764623 1.2570061313441 2.2762 0.9952 3020712 ChemDiv3_000691 OC(=O)CCn1c(SCCOc2ccccc2)nc3ccccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 P10 compound treatment 0.581 0.603 1.42 0.533 0.544 1.49 0.697 0.71715785764623 1.47744032614849 2.5338 0.9998 3117735 ChemDiv3_000692 Cc1ccc(NC(=O)CN2C(=O)/C(=C\c3ccccc3)/SC2=S)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 P11 compound treatment -0.118 -0.0963 -0.23 -0.194 -0.183 -0.5 -0.194 -0.17384214235377 -0.358137875446949 -0.6287 -0.9546 3020713 ChemDiv3_000693 COc1cc2sc(C)nc2c3ccccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 P12 compound treatment 0.27 0.292 0.69 0.237 0.248 0.68 0.033 0.0531578576462297 0.109512238764234 0.8521 0.8763 3117736 ChemDiv3_000694 CC1(CCC2(CC(=O)c3ccccc3)CC1)CC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 P13 compound treatment 1.643 1.66 3.0 0.84 0.851 2.34 0.026 0.0461578576462297 0.0950913101321712 3.1363 0.8244 3020714 ChemDiv3_000695 Nc1c(C#N)c(C(=O)c2ccc(Br)cc2)n3ccccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 P14 compound treatment 0.4 0.422 0.99 0.346 0.357 0.98 0.056 0.0761578576462297 0.156895289983869 1.2289 0.8759 3117737 ChemDiv3_000696 CCNc1nc(F)cc(=O)[nH]1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 P15 compound treatment 0.731 0.753 1.77 0.429 0.44 1.21 0.815 0.83515785764623 1.72053598023183 2.7129 0.9871 1476541 ChemDiv3_000697 OC(=O)c1ccc(NS(=O)(=O)c2ccc3NC(=O)c4cccc2c34)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 P16 compound treatment 0.4 0.422 0.99 0.708 0.719 1.97 0.35 0.37015785764623 0.762574292530512 2.1529 0.921 1722951 ChemDiv3_000698 C1CCC2(C1)Cc3ccccc3-c4nnc(c5ccccc5)n42 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 P17 compound treatment 0.2 0.222 0.52 0.174 0.185 0.51 0.097 0.11715785764623 0.241360729114524 0.7332 0.9567 3117738 ChemDiv3_000699 CCC(O)(CC)C1(CC2CC3CC(C2)C1)C3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 P18 compound treatment 0.269 0.291 0.68 0.357 0.368 1.01 0.237 0.25715785764623 0.529779301755782 1.2837 0.9654 1912570 ChemDiv3_000700 Cc1ccc(CCS(=O)(=O)c2ccc(cc2)C(C)(C)C)c[n+]1CC(=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 P19 compound treatment 0.154 0.176 0.41 -0.087 -0.0765 -0.21 -0.323 -0.30284214235377 -0.623894988809252 -0.2429 -0.3125 3020715 ChemDiv3_000701 CN/C=C\1/C=C(N(C)C1=S)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 P20 compound treatment 1.0 1.02 2.4 0.077 0.0875 0.24 0.452 0.47215785764623 0.972707824026286 2.0881 0.8019 3117739 ChemDiv3_000702 COc1ccc(/C=C\2/SC(=S)N(CCC(=O)Nc3ccccc3)C2=O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 P21 compound treatment 0.679 0.701 1.65 0.714 0.725 1.99 0.806 0.82615785764623 1.70199478627633 3.0837 0.9964 3020716 ChemDiv3_000703 COc1ccc(OCCSc2ncnc3[nH]cnc23)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 P22 compound treatment 0.311 0.333 0.78 0.345 0.356 0.98 0.688 0.70815785764623 1.45889913219298 1.8581 0.9666 1343334 ChemDiv3_000704 COC(=O)C1=C(C)NC2=C(C1c3ccncc3)C(=O)CC(C)(C)C2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 P23 mock treatment -0.024 -0.00235 -0.01 0.167 0.178 0.49 0.114 0.13415785764623 0.276382984363819 0.438 0.7812 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2002 P24 mock treatment -0.054 -0.0323 -0.08 -0.051 -0.0405 -0.11 0.033 0.0531578576462297 0.109512238764234 -0.0449 -0.2585 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 A01 compound treatment 1.258 1.28 2.68 0.5 0.511 1.4 0.559 0.57915785764623 1.19314201883068 3.0461 0.9367 1702421 ChemDiv3_001057 CCc1nccn1C(=O)CCCC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 A02 compound treatment 0.148 0.17 0.4 0.12 0.131 0.36 -0.005 0.0151578576462297 0.0312271976187497 0.4555 0.8475 1479194 ChemDiv3_001058 Clc1ccc(cc1)C(=O)Nc2cc3ccccc3oc2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 A03 compound treatment 0.167 0.189 0.44 1.158 1.17 2.99 0.682 0.70215785764623 1.44653833622264 2.8149 0.8411 1673755 ChemDiv3_001059 Cc1ccc(cc1NC(=O)c2ccccc2)c3nc4ccccc4s3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 A04 compound treatment 0.5 0.522 1.23 0.381 0.392 1.08 0.741 0.76115785764623 1.56808616326431 2.235 0.9875 3118598 ChemDiv3_001060 CC1=Nc2ccc(cc2C1(C)C)C(F)(F)F.[O-][N+](=O)c1cc([N+](=O)[O-])c([O-])c(c1)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 A05 compound treatment -0.087 -0.0653 -0.15 -0.13 -0.119 -0.33 -0.031 -0.0108421423537703 -0.0223362515860555 -0.2912 -0.8018 1545532 ChemDiv3_001061 Cc1ccccc1NC(=O)CCC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 A06 compound treatment 0.476 0.498 1.17 0.6 0.611 1.68 0.68 0.70015785764623 1.44241807089919 2.4773 0.9897 1235446 ChemDiv3_001062 COC(=O)c1c(C)oc2ccc(cc12)N(C(=O)Oc3ccccc3)S(=O)(=O)c4ccc(C)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 A07 compound treatment 0.25 0.272 0.64 0.043 0.0535 0.15 0.448 0.46815785764623 0.964467293379393 1.0107 0.8666 3118599 ChemDiv3_001063 CC1C(Cc2ccc(C)cc2)C(=O)N(C1=O)c3cccc(c3)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 A08 compound treatment 0.125 0.147 0.34 0.13 0.141 0.39 -0.097 -0.0768421423537703 -0.158305007259792 0.3307 0.6108 1351878 ChemDiv3_001064 CC(C)(C)c1cc(c(O)c(c1)C(C)(C)C)n2nc3ccccc3n2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 A09 compound treatment 0.625 0.647 1.52 0.591 0.602 1.65 0.833 0.85315785764623 1.75761836814285 2.8473 0.9983 1662979 ChemDiv3_001065 CCCc1cc2c(=O)c(c(C)oc2cc1OC(=O)C)c3ccc4OCOc4c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 A10 compound treatment 0.344 0.366 0.86 0.143 0.154 0.42 0.209 0.22915785764623 0.47209558722753 1.0128 0.9482 1457143 ChemDiv3_001066 Cc1ccc(cc1)S(=O)(=O)N2C(C3CC2C=C3)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 A11 compound treatment 0.28 0.302 0.71 0.6 0.611 1.68 0.862 0.88215785764623 1.81736221533283 2.4275 0.9434 3020384 ChemDiv3_001067 O=C/1OC(=N\C1=C/C=C/c2ccccc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 A12 compound treatment 1.0 1.02 2.4 0.583 0.594 1.63 1.9 1.92015785764623 2.77419486401215 3.9309 0.9787 3118600 ChemDiv3_001068 Clc1ccc(/C=C/2\C(=O)NC(=O)N(C2=O)c3ccc(Cl)cc3)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 A13 compound treatment 0.517 0.539 1.27 0.522 0.533 1.46 0.091 0.11115785764623 0.228999933144184 1.7086 0.8766 3020385 ChemDiv3_001069 CC(C)n1c(nc2ccccc12)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 A14 compound treatment -0.071 -0.0493 -0.12 0.125 0.136 0.37 0.375 0.39515785764623 0.814077609073594 0.618 0.6846 1226119 ChemDiv3_001070 Brc1ccc(NC(=O)C2(CC3CC4CC(C3)C2)C4)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 A15 compound treatment 0.318 0.34 0.8 0.5 0.511 1.4 0.217 0.23715785764623 0.488576648521317 1.5533 0.9209 3020386 ChemDiv3_001071 N#Cc1c(/N=C/c2ccccc2)sc3CCCCc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 A16 compound treatment 3.697 3.72 3.88 4.857 4.87 4.81 3.229 3.24915785764623 3.28034191935555 6.9123 0.9878 3118601 ChemDiv3_001072 CCC1=Nc2ccc(Br)cc2C(N1CC(=O)NN)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 A17 compound treatment 0.0 0.0217 0.05 -0.143 -0.132 -0.36 -0.04 -0.0198421423537703 -0.0408774455415649 -0.2043 -0.5526 1259740 ChemDiv3_001073 COc1ccc(cc1)C(=O)COC(=O)CN2C(=O)C3CC=CCC3C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 A18 compound treatment 0.04 0.0617 0.15 0.05 0.0605 0.17 -0.148 -0.12784214235377 -0.263371773007679 0.0277 0.0807 3020387 ChemDiv3_001074 CC[n+]1c(/C=C/N(C)c2ccccc2)sc3ccc(OC)cc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 A19 compound treatment -0.083 -0.0613 -0.14 0.095 0.106 0.29 0.12 0.14015785764623 0.288743780334159 0.2508 0.578 1267587 ChemDiv3_001075 CCOc1ccc2nc(ccc2c1)C3(CC4CC5CC(C4)C3)C5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 A20 compound treatment -0.304 -0.282 -0.66 -0.174 -0.163 -0.45 -0.161 -0.14084214235377 -0.290153497610081 -0.8103 -0.9503 3020388 ChemDiv3_001076 CCN1/C(=C/C2=CC(=O)CC(C)(C)C2)/Sc3ccccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 A21 compound treatment 0.045 0.0667 0.16 0.19 0.201 0.55 0.281 0.30115785764623 0.620425138871606 0.7669 0.9081 3118602 ChemDiv3_001077 Cc1n[nH]c(=S)n(/N=C/c2ccccc2)c1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 A22 compound treatment 0.943 0.965 2.27 1.034 1.04 2.82 1.0 1.02015785764623 2.10166052265064 4.1541 0.9918 1512849 ChemDiv3_001078 COc1ccccc1OC(C)C(=O)NN 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 A23 mock treatment 0.08 0.102 0.24 0.15 0.161 0.44 0.267 0.28715785764623 0.59158328160748 0.7343 0.9466 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 A24 mock treatment 0.741 0.763 1.79 0.583 0.594 1.63 1.1 1.12015785764623 2.20217387514633 3.2489 0.9919 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 B01 compound treatment 0.758 0.78 1.83 0.375 0.386 1.06 0.571 0.59115785764623 1.21786361077136 2.3737 0.9715 3118603 ChemDiv3_001079 Cc1cccn2c(=O)c(/C=N/c3ccc(Cl)cc3)c(NCCO)nc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 B02 compound treatment -0.478 -0.456 -1.07 -0.417 -0.406 -1.12 -0.312 -0.29184214235377 -0.601233529530296 -1.6117 -0.9699 1487953 ChemDiv3_001080 COC(=O)c1c(NC(=O)C(C)C)sc2CCCc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 B03 compound treatment 0.5 0.522 1.23 0.333 0.344 0.94 0.552 0.57215785764623 1.17872109019861 1.934 0.9939 1608654 ChemDiv3_001081 COC(=O)C1=C(CCS1)NC(=O)c2ccc(cc2)C(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 B04 compound treatment 0.407 0.429 1.01 0.136 0.147 0.4 -0.057 -0.0368421423537703 -0.0758997007908606 0.7709 0.7082 1203988 ChemDiv3_001082 Cc1ccc(C)n1c2cccc(N)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 B05 compound treatment 1.19 1.21 2.61 1.6 1.61 3.44 1.296 1.31615785764623 2.37573489163089 4.8684 0.987 1593401 ChemDiv3_001083 CCCCn1c(S)nc2n(C)c(=O)[nH]c(=O)c12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 B06 compound treatment 0.091 0.113 0.27 0.286 0.297 0.81 0.083 0.10315785764623 0.212518871850398 0.7461 0.8452 3020389 ChemDiv3_001084 OC(=O)c1ccc(/C=C\2/C(=O)NC(=O)N(C2=O)c3ccccc3)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 B07 compound treatment 0.333 0.355 0.83 0.368 0.379 1.04 0.2 0.22015785764623 0.453554393272021 1.3441 0.9543 1483637 ChemDiv3_001085 COc1cc(cc(OC)c1OC)C(=O)N=C2C(=CC(=O)C=C2C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 B08 compound treatment 0.0 0.0217 0.05 0.042 0.0525 0.14 -0.027 -0.0068421423537703 -0.0140957209391624 0.1046 0.6805 1211323 ChemDiv3_001086 COc1ccc(CNc2ccc(F)cc2C)c3ccccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 B09 compound treatment 1.364 1.39 2.78 1.042 1.05 2.84 0.63 0.65015785764623 1.33941143781303 4.0137 0.9582 1504008 ChemDiv3_001087 OC(=O)c1cccc(Nc2nc(c3ccccc3)c4ccccc4n2)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 B10 compound treatment 1.043 1.06 2.45 0.955 0.966 2.65 1.25 1.27015785764623 2.33748938448465 4.2981 0.9986 1495584 ChemDiv3_001088 CC1(C)Cc2c(C#N)c(NC(=O)C(c3ccccc3)c4ccccc4)sc2CO1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 B11 compound treatment 0.308 0.33 0.78 0.36 0.371 1.02 0.49 0.51015785764623 1.05099286517177 1.6424 0.9917 1679056 ChemDiv3_001089 COc1ccc(cc1)c2nc3ccc4ccccc4c3c5CCCCc25 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 B12 compound treatment -0.37 -0.348 -0.82 -0.211 -0.2 -0.55 -0.478 -0.45784214235377 -0.943215551376359 -1.3357 -0.9782 3118604 ChemDiv3_001090 CC(C)(C)/N=c\1/cccccc1NCc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 B13 compound treatment -1.625 -1.6 -3.77 -0.783 -0.772 -2.12 -1.037 -1.01684214235377 -2.09482970927967 -4.6125 -0.9593 3020431 ChemDiv3_001091 CC1=C/C(=C/c2ccco2)/C(=O)O1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 B14 compound treatment -0.24 -0.218 -0.51 0.208 0.219 0.6 0.324 0.34415785764623 0.709010843325707 0.4595 0.4328 1567047 ChemDiv3_001092 COc1cc(cc(OC)c1OC)C2NCCS2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 B15 compound treatment 1.958 1.98 3.21 2.273 2.28 3.92 1.333 1.35315785764623 2.40549705405156 5.5037 0.9815 3118605 ChemDiv3_001093 Cn1c(=O)n(C)c2ncn(C=C)c2c1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 B16 compound treatment 0.483 0.505 1.19 0.6 0.611 1.68 0.429 0.44915785764623 0.925324772806651 2.1882 0.9709 1521623 ChemDiv3_001094 Cc1ccccc1OCC(O)Cn2c3ccccc3c4ccccc24 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 B17 compound treatment 0.773 0.795 1.87 1.45 1.46 3.3 0.655 0.67515785764623 1.39091475435611 3.7904 0.9374 3020432 ChemDiv3_001095 Oc1ccccc1c2cc(cc(n2)c3ccccc3)c4ccc5OCOc5c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 B18 compound treatment 0.083 0.105 0.25 0.13 0.141 0.39 0.219 0.23915785764623 0.492696913844763 0.6496 0.9656 1643074 ChemDiv3_001096 CN(C)c1ccc(cc1)C2C(N3C(=O)c4ccccc4C3=O)C(=O)N2c5ccc(C)c(Cl)c5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 B19 compound treatment 0.625 0.647 1.52 0.25 0.261 0.72 0.378 0.39815785764623 0.820258007058764 1.7652 0.9436 1726140 ChemDiv3_001097 CC1(C)Cc2c(sc3ncn4nc(COc5ccc(Cl)cc5)nc4c23)C(C)(C)N1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 B20 compound treatment 0.174 0.196 0.46 0.261 0.272 0.75 0.313 0.33315785764623 0.686349384046751 1.0928 0.9815 1237367 ChemDiv3_001098 O=C(C1c2ccccc2Oc3ccccc13)N4CCc5ccccc45 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 B21 compound treatment 0.636 0.658 1.55 0.364 0.375 1.03 0.37 0.39015785764623 0.803776945764978 1.9515 0.9639 3020434 ChemDiv3_001099 CC(C)(C)OC(=O)NC(=N)n1cccn1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 B22 compound treatment 0.652 0.674 1.58 0.455 0.466 1.28 0.854 0.87415785764623 1.80088115403904 2.6932 0.9907 1449384 ChemDiv3_001100 COc1ccccc1NC(=O)c2cccc(c2)S(=O)(=O)N3CCCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 B23 mock treatment 0.37 0.392 0.92 0.583 0.594 1.63 0.522 0.54215785764623 1.11691711034692 2.1184 0.9713 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 B24 mock treatment -0.346 -0.324 -0.76 -0.188 -0.177 -0.49 -0.533 -0.51284214235377 -1.05652284777114 -1.332 -0.9573 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 C01 compound treatment 1.125 1.15 2.55 0.265 0.276 0.76 0.767 0.78715785764623 1.62164961246912 2.8428 0.9137 1056652 ChemDiv3_001101 CC(C)(C)NC(=O)c1ccccc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 C02 compound treatment 0.346 0.368 0.86 0.423 0.434 1.19 0.22 0.24015785764623 0.494757046506486 1.4728 0.9483 1434405 ChemDiv3_001102 O=C(COc1ccc2ccccc2c1)Oc3ccc(cc3)C(=O)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 C03 compound treatment 0.261 0.283 0.66 0.5 0.511 1.4 0.345 0.36515785764623 0.752273629221896 1.6282 0.9438 1247192 ChemDiv3_001103 CC(C)(C)c1ccc(cc1)C(=O)Nc2ccc(NC(=O)c3ccccc3F)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 C04 compound treatment 0.24 0.262 0.62 0.5 0.511 1.4 0.0 0.0201578576462297 0.0415278609273661 1.1893 0.776 3020435 ChemDiv3_001104 COc1ccc(cc1)c2cs/c(=N\c3ccccc3)/n2CCCN(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 C05 compound treatment -0.333 -0.311 -0.73 0.4 0.411 1.13 0.069 0.0891578576462297 0.183677014586272 0.3345 0.2464 1348473 ChemDiv3_001105 O=C(Nc1cccc2ccccc12)C3(CC4CC5CC(C4)C3)C5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 C06 compound treatment 0.459 0.481 1.13 0.038 0.0485 0.13 0.333 0.35315785764623 0.727552037281216 1.1499 0.851 1500590 ChemDiv3_001106 O=C(Nc1cc2c(ccc3ccccc32)oc1=O)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 C07 compound treatment 0.267 0.289 0.68 0.182 0.193 0.53 0.344 0.36415785764623 0.750213496560172 1.1306 0.9902 1484356 ChemDiv3_001107 CCN(CC)C(=S)SCc1cn2cccc(C)c2n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 C08 compound treatment 0.633 0.655 1.54 0.538 0.549 1.51 0.029 0.0491578576462297 0.101271708117341 1.8178 0.8427 3020436 ChemDiv3_001108 O=C(Nc1ccc(C#N)cc1)/C=C/c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 C09 compound treatment -0.022 -3.46E-4 0.0 0.12 0.131 0.36 0.073 0.0931578576462297 0.191917545233165 0.3174 0.7803 1425597 ChemDiv3_001109 CCOC(=O)c1ccc(o1)c2coc3cc(OC(=O)C)c(CC)cc3c2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 C10 compound treatment 0.7 0.722 1.7 0.769 0.78 2.14 0.921 0.94115785764623 1.9389100423745 3.3363 0.9956 3118606 ChemDiv3_001110 O=C(Nc1ccccc1)/C(=C/c2ccccc2)/NC(=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 C11 compound treatment 0.179 0.201 0.47 0.13 0.141 0.39 0.457 0.47715785764623 0.983008487334903 1.063 0.9189 3020437 ChemDiv3_001111 COc1ccccc1/C=C/C/2=N/C(=C\c3ccc4OCOc4c3)/C(=O)O2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 C12 compound treatment 0.571 0.593 1.39 0.48 0.491 1.35 0.136 0.15615785764623 0.321705902921731 1.7689 0.8999 3118607 ChemDiv3_001112 Cc1ccc(cc1)N2C(=O)NC(=O)/C(=C\c3ccccc3)/C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 C13 compound treatment 0.912 0.934 2.2 0.407 0.418 1.15 0.515 0.53515785764623 1.10249618171485 2.567 0.9465 1917708 ChemDiv3_001113 Sc1nc2ccccc2n1Cc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 C14 compound treatment 7.077 7.1 4.43 6.407 6.42 5.08 0.014 0.0341578576462297 0.0703697181914919 5.5271 0.8206 1591681 ChemDiv3_001114 Cc1cc(C)c2C3C=CCC3C(N4CC5CC=CC5c1c42)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 C15 compound treatment 0.074 0.0957 0.23 0.348 0.359 0.99 -0.125 -0.10484214235377 -0.215988721788043 0.574 0.5555 3118901 ChemDiv3_001115 Cc1sc(/N=C/c2cn(Cc3ccccc3)c4ccccc24)c(C#N)c1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 C16 compound treatment 0.077 0.0987 0.23 0.178 0.189 0.52 0.108 0.12815785764623 0.26402218839348 0.5855 0.9352 3118746 ChemDiv3_001116 CSc1ccc(/C=N/N(C)S(=O)(=O)c2ccc(C)cc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 C17 compound treatment 0.885 0.907 2.13 1.13 1.14 2.95 0.781 0.80115785764623 1.65049146973324 3.8877 0.9726 1358774 ChemDiv3_001117 Clc1ccc(cc1)C(=O)COC(=O)C2CC=CCC2C(=O)OCC(=O)c3ccc(Cl)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 C18 compound treatment -0.5 -0.478 -1.13 0.0 0.0105 0.03 -0.235 -0.21484214235377 -0.442603314577603 -0.8885 -0.7346 3118747 ChemDiv3_001118 CC[n+]1ccccc1/C=C/N(C(=O)C)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 C19 compound treatment -0.379 -0.357 -0.84 0.048 0.0585 0.16 -0.233 -0.21284214235377 -0.438483049254157 -0.6456 -0.6714 1915904 ChemDiv3_001119 O=C1NC(=O)/C(=C\c2ccco2)/C(=O)N1c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 C20 compound treatment -0.258 -0.236 -0.56 0.042 0.0525 0.14 -0.065 -0.0448421423537703 -0.0923807620846468 -0.291 -0.5001 3118748 ChemDiv3_001120 Cc1cc(NS(=O)(=O)c2ccc(/N=C/c3ccccc3O)cc2)no1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 C21 compound treatment 0.692 0.714 1.68 0.615 0.626 1.72 0.947 0.96715785764623 1.99247349157931 3.112 0.997 3020438 ChemDiv3_001121 Cc1n[nH]c(=S)n(/N=C/C=C/c2ccccc2)c1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 C22 compound treatment 3.545 3.57 3.84 1.0 1.01 2.78 4.956 4.97615785764623 3.62973841089313 5.9158 0.9911 1314862 ChemDiv3_001122 CC(Oc1ccc2ccccc2c1)C(=O)NN 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 C23 mock treatment 0.129 0.151 0.35 -0.038 -0.0275 -0.08 0.061 0.0811578576462297 0.167195953292486 0.2576 0.6455 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 C24 mock treatment -0.078 -0.0563 -0.13 -0.062 -0.0515 -0.14 -0.083 -0.0628421423537703 -0.129463149995666 -0.2329 -0.9993 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 D01 compound treatment -0.37 -0.348 -0.82 -0.464 -0.453 -1.25 -0.472 -0.45184214235377 -0.930854755406019 -1.7299 -0.984 3020439 ChemDiv3_001123 Clc1ccc(cc1)c2ncc3ccccn23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 D02 compound treatment 0.192 0.214 0.5 0.4 0.411 1.13 0.294 0.31415785764623 0.647206863474009 1.3151 0.9432 1146210 ChemDiv3_001124 CN(C)CCNc1cnn(c2ccccc2)c(=O)c1Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 D03 compound treatment 0.379 0.401 0.94 0.5 0.511 1.4 0.286 0.30615785764623 0.630725802180222 1.7182 0.9525 1432100 ChemDiv3_001125 COC(=O)C1=C(CCS1)NC(=O)c2ccc(cc2)S(=O)(=O)N3CCOCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 D04 compound treatment -0.455 -0.433 -1.02 -0.448 -0.437 -1.2 -0.39 -0.36984214235377 -0.761923877144711 -1.7224 -0.9839 1339626 ChemDiv3_001126 OC(=O)CCC(=O)Nc1sc2CCCCc2c1C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 D05 compound treatment 1.0 1.02 2.4 0.348 0.359 0.99 0.155 0.17515785764623 0.360848423494474 2.1647 0.8255 1228834 ChemDiv3_001127 CCCCc1c(O)nc(SCCN(C)C)n(c2ccccc2)c1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 D06 compound treatment -0.333 -0.311 -0.73 -0.304 -0.293 -0.81 -0.032 -0.0118421423537703 -0.0243963842477787 -0.9025 -0.8283 3020440 ChemDiv3_001128 OC(=O)COc1c(Cl)cc(C=C2C(=O)NC(=S)NC2=O)cc1Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 D07 compound treatment 0.222 0.244 0.57 0.273 0.284 0.78 0.5 0.52015785764623 1.071594191789 1.3994 0.9694 1175621 ChemDiv3_001129 Cc1c(Cl)c(O)c(Cl)c(C)c1N(S(=O)(=O)c2ccccc2)S(=O)(=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 D08 compound treatment 1.129 1.15 2.55 0.808 0.819 2.25 1.469 1.48915785764623 2.50788377363562 4.2184 0.9985 1419799 ChemDiv3_001130 COc1ccc(CNCc2cccc(OC)c2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 D09 compound treatment 1.125 1.15 2.55 0.84 0.851 2.34 0.969 0.98915785764623 2.03779641013722 3.9953 0.996 1117976 ChemDiv3_001131 CCOC(=O)c1cc2ccc(OCc3ccccc3)cc2oc1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 D10 compound treatment 0.781 0.803 1.89 0.387 0.398 1.09 0.795 0.81515785764623 1.67933332699737 2.6904 0.9773 1501667 ChemDiv3_001132 COC(=O)c1ccc(Oc2nc(OC)nc(n2)N(C)C)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 D11 compound treatment 1.233 1.25 2.66 0.897 0.908 2.49 1.048 1.06815785764623 2.15103387451636 4.215 0.9963 3118749 ChemDiv3_001133 COc1ccc(cc1)C(=O)N2N3ON=C(N3c4ccccc24)c5c(C)cc(C)cc5C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 D12 compound treatment 0.95 0.972 2.29 0.535 0.546 1.5 0.877 0.89715785764623 1.84826420525868 3.2522 0.9856 1634877 ChemDiv3_001134 Cc1nc(=O)c(c(C)n1c2ccc(cc2)C(=O)O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 D13 compound treatment 0.296 0.318 0.75 0.769 0.78 2.14 0.027 0.0471578576462297 0.0971514427938945 1.7242 0.7593 3118750 ChemDiv3_001135 COc1ccc(OC)c(c1)c2cc(on2)C(=O)N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 D14 compound treatment 1.037 1.06 2.45 0.903 0.914 2.51 0.963 0.98315785764623 2.02543561416688 4.0314 0.9958 1149659 ChemDiv3_001136 Cc1cc(nn1C(CC(=O)O)C(=O)O)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 D15 compound treatment 0.692 0.714 1.68 0.519 0.53 1.46 0.885 0.90515785764623 1.86474526655246 2.886 0.995 3020658 ChemDiv3_001137 Cn1c(=O)n(Cc2ccccc2)c(=O)c3n(Cc4ccccc4)c(Cl)nc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 D16 compound treatment 0.025 0.0467 0.11 0.222 0.233 0.64 0.241 0.26115785764623 0.538019832402675 0.7429 0.8818 1680766 ChemDiv3_001138 NS(=O)(=O)c1ccc(NC(=O)C2CC=CCC2C(=O)N3CCOCC3)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 D17 compound treatment 0.08 0.102 0.24 0.25 0.261 0.72 0.423 0.44315785764623 0.912963976836311 1.0785 0.9105 1707287 ChemDiv3_001139 COc1ccc(cc1)c2nc(=O)c3ccccc3o2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 D18 compound treatment 0.708 0.73 1.72 0.727 0.738 2.03 0.531 0.55115785764623 1.13545830430242 2.8166 0.9752 3118751 ChemDiv3_001140 Cc1nc2ccccc2c(=O)n1NC(=O)/C=C/c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 D19 compound treatment 0.571 0.593 1.39 0.292 0.303 0.83 0.514 0.53415785764623 1.10043604905313 1.9202 0.9792 1655686 ChemDiv3_001141 C(Oc1ccccc1)c2nc3c4c5CCCCc5sc4ncn3n2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 D20 compound treatment 0.741 0.763 1.79 0.962 0.973 2.67 0.541 0.56115785764623 1.15605963091966 3.2461 0.9492 1270051 ChemDiv3_001142 CCN(C(=O)C1c2ccccc2Oc3ccccc13)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 D21 compound treatment 0.962 0.984 2.31 0.88 0.891 2.45 1.067 1.08715785764623 2.16999382349734 4.0016 0.9988 3020662 ChemDiv3_001143 CC(C)(C)N1Sc2ccccc2NC1=S 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 D22 compound treatment 0.235 0.257 0.6 0.484 0.495 1.36 0.013 0.0331578576462297 0.0683095855297686 1.1726 0.7877 1371498 ChemDiv3_001144 Clc1ccc(NC(=O)c2cccc(c2)S(=O)(=O)N3CCCCCC3)nc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 D23 mock treatment 0.25 0.272 0.64 0.185 0.196 0.54 0.25 0.27015785764623 0.556561026358185 1.0005 0.9971 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 D24 mock treatment 1.273 1.29 2.69 0.439 0.45 1.24 0.889 0.90915785764623 1.87298579719936 3.3501 0.9555 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 E01 compound treatment 0.375 0.397 0.93 0.667 0.678 1.86 0.305 0.32515785764623 0.669868322752965 2.0003 0.9144 3020664 ChemDiv3_001145 NN(CCC#N)C1=NS(=O)(=O)c2ccccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 E02 compound treatment 1.103 1.12 2.52 1.16 1.17 2.99 0.394 0.41415785764623 0.853220129646336 3.6732 0.918 1565298 ChemDiv3_001146 Cc1ccc(OCC(=O)NC2CCS(=O)(=O)C2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 E03 compound treatment 0.0 0.0217 0.05 0.136 0.147 0.4 0.44 0.46015785764623 0.947986232085607 0.8092 0.7847 1023964 ChemDiv3_001147 O=c1cc(ss1)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 E04 compound treatment 0.71 0.732 1.72 0.6 0.611 1.68 1.033 1.05315785764623 2.13583534625227 3.1954 0.9938 1128679 ChemDiv3_001148 OC(=O)C1CCCN(C1)S(=O)(=O)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 E05 compound treatment 1.0 1.02 2.4 0.909 0.92 2.53 0.516 0.53615785764623 1.10455631437658 3.4841 0.9525 3020666 ChemDiv3_001149 NC(=O)c1cccc(/N=C/c2cccc(Cl)c2Cl)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 E06 compound treatment 0.5 0.522 1.23 0.286 0.297 0.81 0.4 0.42015785764623 0.865580925616676 1.6787 0.9825 1433984 ChemDiv3_001150 COC(=O)C1=C(C)NC2=C(C1c3ccccc3)C(=O)CC(C2)c4ccc(Cl)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 E07 compound treatment 0.348 0.37 0.87 0.364 0.375 1.03 0.464 0.48415785764623 0.997429415966965 1.6721 0.9975 1622867 ChemDiv3_001151 CCN1C(=O)c2cccc3c(ccc1c23)S(=O)(=O)Nc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 E08 compound treatment 0.346 0.368 0.86 0.208 0.219 0.6 0.1 0.12015785764623 0.247541127099694 0.989 0.9143 3118752 ChemDiv3_001152 CC(C)c1cc(C(C)C)c(N)c(c1)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 E09 compound treatment 0.682 0.704 1.66 0.619 0.63 1.73 0.828 0.84815785764623 1.74731770483424 2.9632 0.9997 3020668 ChemDiv3_001153 CC(C)OC(=O)CCN1C(=O)/C(=C/c2ccccc2)/SC1=S 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 E10 compound treatment 0.175 0.197 0.46 0.242 0.253 0.69 0.375 0.39515785764623 0.814077609073594 1.1377 0.9762 1484844 ChemDiv3_001154 CC(=O)Nc1ccc(cc1)N2C(SCC2=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 E11 compound treatment 1.261 1.28 2.68 1.316 1.33 3.17 2.0 2.02015785764623 2.82604773894042 5.0092 0.9975 1314682 ChemDiv3_001155 O=C(Nc1nccs1)c2cccc(c2)S(=O)(=O)N3CCCCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 E12 compound treatment 0.32 0.342 0.8 0.739 0.75 2.06 1.615 1.63515785764623 2.60697527474204 3.1583 0.924 3020722 ChemDiv3_001156 COc1cc(/C=C\2/S/C(=N\c3cc(C)cc(C)c3)/NC2=O)cc(Br)c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 E13 compound treatment 1.07 1.09 2.48 0.214 0.225 0.62 0.824 0.84415785764623 1.73907717418734 2.7948 0.903 1326481 ChemDiv3_001157 Sc1nnc(CCn2c3ccccc3c4ccccc24)n1CC=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 E14 compound treatment -0.143 -0.121 -0.29 0.083 0.0935 0.26 0.086 0.10615785764623 0.218699269835568 0.1099 0.2485 3020724 ChemDiv3_001158 Cc1ccc(cc1)c2nnc(SCC=C)o2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 E15 compound treatment 0.462 0.484 1.14 0.273 0.284 0.78 0.462 0.48215785764623 0.993309150643519 1.6802 0.9887 1337418 ChemDiv3_001159 O=S(=O)(N1CCCCC1)c2ccc3ccccc3c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 E16 compound treatment 0.571 0.593 1.39 0.591 0.602 1.65 0.679 0.69915785764623 1.44035793823747 2.5908 0.9972 3020725 ChemDiv3_001160 CN(/N=C/c1cccc(Br)c1)S(=O)(=O)c2ccc(C)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 E17 compound treatment 0.381 0.403 0.95 0.381 0.392 1.08 0.0 0.0201578576462297 0.0415278609273661 1.192 0.8312 1502789 ChemDiv3_001161 Cc1ccc(cc1)C(=O)Nc2cc3ccccc3oc2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 E18 compound treatment 0.542 0.564 1.33 0.455 0.466 1.28 0.129 0.14915785764623 0.307284974289669 1.6815 0.9002 1562439 ChemDiv3_001162 OCCc1c(c2ccccc2)n(Cc3ccccc3)c4ccccc14 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 E19 compound treatment 0.042 0.0637 0.15 0.091 0.102 0.28 0.172 0.19215785764623 0.395870678743769 0.4761 0.9392 1347662 ChemDiv3_001163 CC(NC(=O)COc1ccccc1C(C)(C)C)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 E20 compound treatment -0.667 -0.645 -1.52 -0.818 -0.807 -2.22 -1.056 -1.03584214235377 -2.13397222985241 -3.3895 -0.9875 3118753 ChemDiv3_001164 OC(=O)/C=C/C(=O)Nc1sc2CCCc2c1C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 E21 compound treatment 0.864 0.886 2.08 0.714 0.725 1.99 0.867 0.88715785764623 1.82766287864145 3.4075 0.9986 1411190 ChemDiv3_001165 COC(=O)C1=C(C)NC(=C(C1c2ccc(cc2)C(C)C)C(=O)OC)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 E22 compound treatment -0.007 0.0147 0.03 0.414 0.425 1.17 0.067 0.0871578576462297 0.179556749262825 0.7971 0.675 3118754 ChemDiv3_001166 COc1ccc(/C=C/C(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 E23 mock treatment 0.37 0.392 0.92 0.5 0.511 1.4 1.194 1.21415785764623 2.28895508299442 2.6634 0.9384 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 E24 mock treatment 0.037 0.0587 0.14 -0.077 -0.0665 -0.18 -0.128 -0.10784214235377 -0.222169119773213 -0.154 -0.4829 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 F01 compound treatment -0.452 -0.43 -1.01 -0.087 -0.0765 -0.21 -0.333 -0.31284214235377 -0.644496315426484 -1.0779 -0.8847 1523805 ChemDiv3_001167 Clc1ccc(cc1Cl)c2csc(NC(=O)C3CC3)n2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 F02 compound treatment 0.417 0.439 1.03 0.609 0.62 1.7 0.765 0.78515785764623 1.61752934714567 2.5125 0.9795 1457223 ChemDiv3_001168 COc1ccccc1NC(=O)CSc2nc3ccccc3o2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 F03 compound treatment 0.5 0.522 1.23 0.652 0.663 1.82 0.5 0.52015785764623 1.071594191789 2.3783 0.9735 1694096 ChemDiv3_001169 Cc1nc2cc(NC(=O)c3ccc(cc3)N4C(=O)CCC4=O)ccc2s1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 F04 compound treatment 0.115 0.137 0.32 0.136 0.147 0.4 0.032 0.0521578576462297 0.107452106102511 0.4801 0.9122 1719103 ChemDiv3_001170 CCC1(CC)Cc2ccccc2-c3nc4SCCn4c(=O)c31 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 F05 compound treatment 0.636 0.658 1.55 0.81 0.821 2.25 0.567 0.58715785764623 1.20962308012446 2.8933 0.9677 1784397 ChemDiv3_001171 CCCCc1c(O)nc(SCCC(=O)O)[nH]c1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 F06 compound treatment -0.679 -0.657 -1.55 -0.52 -0.509 -1.4 -0.8 -0.77984214235377 -1.60657826845125 -2.6286 -0.9984 3118755 ChemDiv3_001172 COc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 F07 compound treatment -0.167 -0.145 -0.34 -0.05 -0.0395 -0.11 -0.235 -0.21484214235377 -0.442603314577603 -0.5155 -0.9049 1922655 ChemDiv3_001173 Cc1ccc(cc1)N2C(=O)/C(=C/C=C/c3ccccc3)/SC2=S 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 F08 compound treatment 0.435 0.457 1.07 0.409 0.42 1.15 0.316 0.33615785764623 0.692529782031921 1.6856 0.9793 1328915 ChemDiv3_001174 COc1cccc(c1)N2C(=O)CC(SCC(=O)Nc3ccc4ccccc4c3)C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 F09 compound treatment 0.818 0.84 1.98 0.652 0.663 1.82 0.821 0.84115785764623 1.73289677620217 3.192 0.9985 1522826 ChemDiv3_001175 Cc1ccc2n(C)cc(C(=O)O)c(=O)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 F10 compound treatment 0.955 0.977 2.3 0.636 0.647 1.78 0.675 0.69515785764623 1.43211740759058 3.179 0.9817 3118902 ChemDiv3_001176 O=C(COC(=O)c1cccs1)c2ccc3OCCOc3c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 F11 compound treatment 0.923 0.945 2.22 0.833 0.844 2.32 0.837 0.85715785764623 1.76585889878975 3.6407 0.9935 3118903 ChemDiv3_001177 Cc1cc(C)c(C2=NON3N(C(=O)c4cccs4)c5ccccc5N32)c(C)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 F12 compound treatment 0.0 0.0217 0.05 -0.696 -0.685 -1.88 0.489 0.50915785764623 1.04893273251005 -0.4524 -0.2098 1311807 ChemDiv3_001178 Cc1noc(n1)c2ccccc2OC(=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 F13 compound treatment 0.5 0.522 1.23 -0.125 -0.114 -0.31 0.581 0.60115785764623 1.23846493738859 1.242 0.701 3020393 ChemDiv3_001179 CCOC(=O)c1cc(no1)c2cc(OC)ccc2OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 F14 compound treatment 0.08 0.102 0.24 0.542 0.553 1.52 0.053 0.0731578576462297 0.1507148919987 1.1016 0.7133 1637396 ChemDiv3_001180 COc1nc(C)nc(NCC=C)n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 F15 compound treatment 0.462 0.484 1.14 0.64 0.651 1.79 0.733 0.75315785764623 1.55160510197053 2.5847 0.9842 3118904 ChemDiv3_001181 Cc1ccc(cc1)C2C(=C(Oc3ccccc23)c4cccs4)C=C5C(=O)NC(=O)NC5=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 F16 compound treatment 0.16 0.182 0.43 -0.12 -0.109 -0.3 0.235 0.25515785764623 0.525659036432335 0.3766 0.5081 1442359 ChemDiv3_001182 COc1ccc(OCC(O)Cn2nc(C)cc2C)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 F17 compound treatment -0.158 -0.136 -0.32 -0.048 -0.0375 -0.1 -0.061 -0.0408421423537703 -0.0841402314377537 -0.2932 -0.8444 3118905 ChemDiv3_001183 CN(C)c1ccc(N/C=C/2\N=C(OC2=O)c3ccccc3)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 F18 compound treatment -0.04 -0.0183 -0.04 -0.036 -0.0255 -0.07 -0.129 -0.10884214235377 -0.224229252434936 -0.1948 -0.8155 1362058 ChemDiv3_001184 COc1cccc(CC(=O)Nn2c(C)nc3ccccc3c2=O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 F19 compound treatment -0.15 -0.128 -0.3 -0.05 -0.0395 -0.11 -0.097 -0.0768421423537703 -0.158305007259792 -0.3283 -0.9177 3118906 ChemDiv3_001185 C1CCc2c(C1)sc3ncn4nc(nc4c23)c5cccnc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 F20 compound treatment 0.13 0.152 0.36 0.182 0.193 0.53 -0.108 -0.0878421423537703 -0.180966466538748 0.4069 0.6135 1616159 ChemDiv3_001186 Cc1ccc(CNC(=O)C2c3ccccc3Oc4ccccc24)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 F21 compound treatment 0.708 0.73 1.72 0.348 0.359 0.99 0.154 0.17415785764623 0.35878829083275 1.767 0.8785 1782607 ChemDiv3_001187 CCC(CC(C)(C)O)c1n[nH]c(=S)n1CC=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 F22 compound treatment 0.955 0.977 2.3 0.696 0.707 1.94 1.286 1.30615785764623 2.36754026294274 3.8143 0.9964 3118907 ChemDiv3_001188 O=C(CSC1=NC(=O)C(C(=O)N1)c2ccccc2)NC3CCCCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 F23 mock treatment -0.042 -0.0203 -0.05 -0.227 -0.216 -0.59 -0.302 -0.28184214235377 -0.580632202913063 -0.7062 -0.8483 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 F24 mock treatment -0.097 -0.0753 -0.18 -0.087 -0.0765 -0.21 -0.163 -0.14284214235377 -0.294273762933528 -0.3935 -0.9773 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 G01 compound treatment 0.294 0.316 0.74 -0.308 -0.297 -0.82 -0.031 -0.0108421423537703 -0.0223362515860555 -0.0561 -0.0508 3020400 ChemDiv3_001189 C=CCn1c(n[nH]c1=S)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 G02 compound treatment 1.308 1.33 2.73 1.72 1.73 3.54 3.587 3.60715785764623 3.3714432950015 5.5674 0.9941 1285595 ChemDiv3_001190 CN(C)S(=O)(=O)c1ccc(cc1)C(=O)Nc2nc-3c(CCc4ccccc34)s2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 G03 compound treatment -0.185 -0.163 -0.38 -0.043 -0.0325 -0.09 0.576 0.59615785764623 1.22816427407997 0.4357 0.3378 1230309 ChemDiv3_001191 C[N+]1(CCC2CC1)C(=C)C2(O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 G04 compound treatment -0.385 -0.363 -0.85 -0.289 -0.278 -0.77 -0.063 -0.0428421423537703 -0.0882604967612002 -0.9862 -0.8571 3118908 ChemDiv3_001192 COc1ccc2c(C)cc(Sc3nnnn3c4ccccc4)nc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 G05 compound treatment 0.148 0.17 0.4 0.5 0.511 1.4 0.242 0.26215785764623 0.540079965064398 1.3522 0.8694 3020403 ChemDiv3_001193 Cc1ccc(/N=C\2/C(=O)Nc3ccccc23)c(C)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 G06 compound treatment 1.571 1.59 2.95 0.85 0.861 2.36 0.556 0.57615785764623 1.18696162084551 3.7518 0.9474 1391577 ChemDiv3_001194 COC(=O)C1=C(C)NC2=C(C1c3ccccc3OC(C)C)C(=O)CC(C2)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 G07 compound treatment 0.448 0.47 1.1 0.591 0.602 1.65 0.512 0.53215785764623 1.09631578372968 2.2251 0.9801 1779181 ChemDiv3_001195 Cc1cc(=O)[nH]c(SC(C(=O)O)c2ccccc2)n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 G08 compound treatment 0.806 0.828 1.95 0.538 0.549 1.51 0.425 0.44515785764623 0.917084242159758 2.5238 0.9605 1705952 ChemDiv3_001196 O=C(C(Sc1nc2ccccc2[nH]1)c3ccccc3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 G09 compound treatment 0.107 0.129 0.3 0.16 0.171 0.47 0.432 0.45215785764623 0.931505170791821 0.9831 0.9054 3020442 ChemDiv3_001197 COc1ccc(/C=N/N2C(=O)/C(=C/c3ccc(OC)cc3)/SC2=S)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 G10 compound treatment 1.097 1.12 2.51 0.793 0.804 2.21 1.512 1.53215785764623 2.53815290760545 4.192 0.9981 1503189 ChemDiv3_001198 CNC(=O)c1ccc2nc(N)sc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 G11 compound treatment 1.111 1.13 2.53 0.379 0.39 1.07 0.795 0.81515785764623 1.67933332699737 3.0482 0.9467 1316072 ChemDiv3_001199 O=S(=O)(N1CCCC1)c2cccc(c2)c3nnc(o3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 G12 compound treatment -0.433 -0.411 -0.97 -0.276 -0.265 -0.73 -0.232 -0.21184214235377 -0.436422916592434 -1.2318 -0.9564 3118909 ChemDiv3_001200 Cc1cc(/C=C/2\SC(=O)NC2=O)c(C)n1c3cc(C)cc(C)c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 G13 compound treatment 0.703 0.725 1.7 0.885 0.896 2.46 0.75 0.77015785764623 1.58662735721982 3.321 0.9802 3020445 ChemDiv3_001201 CC(=C)Cn1c(SCC(=O)O)nnc1c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 G14 compound treatment 1.208 1.23 2.63 0.958 0.969 2.66 0.58 0.60015785764623 1.23640480472687 3.7694 0.9564 3118910 ChemDiv3_001202 Cc1ccc(cc1)c2nnc(SC(=O)OCc3ccccc3)o2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 G15 compound treatment 0.08 0.102 0.24 0.567 0.578 1.59 0.467 0.48715785764623 1.00360981395214 1.6337 0.8631 3118911 ChemDiv3_001203 COc1ccc(cc1)n2cnc3cc(/N=C/c4nc5ccccc5n4C)ccc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 G16 compound treatment -0.192 -0.17 -0.4 0.0 0.0105 0.03 0.034 0.0541578576462297 0.111572371425957 -0.1502 -0.3603 3020449 ChemDiv3_001204 CN(/N=C/c1ccc(C)cc1)S(=O)(=O)c2ccc(C)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 G17 compound treatment -0.08 -0.0583 -0.14 -0.136 -0.125 -0.34 0.033 0.0531578576462297 0.109512238764234 -0.215 -0.5559 3118912 ChemDiv3_001205 CCCCC(=O)/C=C/n1c(=S)oc2ccccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 G18 compound treatment 0.885 0.907 2.13 0.368 0.379 1.04 19.829 19.8491578576462 4.39797368237709 4.3711 0.8747 3020450 ChemDiv3_001206 CNCCc1c(c2ccccc2)n(c3ccccc3)c4ccccc14 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 G19 compound treatment -0.081 -0.0593 -0.14 -0.071 -0.0605 -0.17 0.075 0.0951578576462297 0.196037810556612 -0.0633 -0.2166 1598116 ChemDiv3_001207 CC(C)(C)c1ccccc1OCC(=O)Nc2cccc3ccccc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 G20 compound treatment 0.333 0.355 0.83 0.267 0.278 0.76 0.242 0.26215785764623 0.540079965064398 1.2338 0.9849 1411248 ChemDiv3_001208 CC(C)(C)OC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C31C(=O)Nc4ccccc43 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 G21 compound treatment 0.414 0.436 1.02 0.458 0.469 1.29 0.326 0.34615785764623 0.713131108649154 1.7467 0.974 1864191 ChemDiv3_001209 CCC(Sc1n[nH]c(=O)[nH]c1=O)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 G22 compound treatment -0.2 -0.178 -0.42 -0.48 -0.469 -1.29 -0.333 -0.31284214235377 -0.644496315426484 -1.3591 -0.905 3020455 ChemDiv3_001210 O=C/1N(Cc2ccccc2)C(=S)S\C1=C/c3cccs3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 G23 mock treatment -0.103 -0.0813 -0.19 0.0 0.0105 0.03 0.0 0.0201578576462297 0.0415278609273661 -0.0698 -0.3525 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 G24 mock treatment -0.023 -0.00135 0.0 -0.031 -0.0205 -0.06 -0.091 -0.0708421423537703 -0.145944211289452 -0.1185 -0.7578 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 H01 compound treatment 1.571 1.59 2.95 1.357 1.37 3.21 0.487 0.50715785764623 1.0448124671866 4.1584 0.9279 3118913 ChemDiv3_001211 O=C(/C(=C/1\Nc2ccccc2S1)/C#N)c3ccc(cc3)C(=O)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 H02 compound treatment 0.231 0.253 0.59 0.577 0.588 1.61 0.333 0.35315785764623 0.727552037281216 1.6953 0.9076 3020457 ChemDiv3_001212 FC(F)(F)c1cccc(c1)N2C(=O)CC(C3CCCO3)C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 H03 compound treatment 0.483 0.505 1.19 0.481 0.492 1.35 1.148 1.16815785764623 2.24735785929214 2.7627 0.9599 1133915 ChemDiv3_001213 CC1CCc2nc(NC(=O)c3ccc(Cc4ccccc4)cc3)sc2C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 H04 compound treatment 0.75 0.772 1.82 1.111 1.12 2.93 1.321 1.34115785764623 2.39593931790342 4.1208 0.9823 1679724 ChemDiv3_001214 OC(=O)CCSc1nc2ccccc2n1C3CCCCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 H05 compound treatment 0.231 0.253 0.59 0.182 0.193 0.53 0.303 0.32315785764623 0.665748057429518 1.033 0.9956 3118914 ChemDiv3_001215 COc1ccc(OC)c(N/C=C(\C#N)/c2nc(cs2)c3cc4ccccc4oc3=O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 H06 compound treatment 0.458 0.48 1.13 0.636 0.647 1.78 0.607 0.62715785764623 1.29202838659339 2.4231 0.9812 3020524 ChemDiv3_001216 Clc1ccc(SCCc2nc3ccccc3o2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 H07 compound treatment 0.222 0.244 0.57 0.192 0.203 0.56 -0.089 -0.0688421423537703 -0.141823945966005 0.5704 0.7029 1413360 ChemDiv3_001217 Clc1ccc(SCC2=NN(C(=O)C2)c3nc4ccccc4s3)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 H08 compound treatment 1.536 1.56 2.92 1.231 1.24 3.07 0.865 0.88515785764623 1.823542613318 4.5124 0.978 1533668 ChemDiv3_001218 Cc1ccc(SC2=NS(=O)(=O)c3ccccc23)c(C)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 H09 compound treatment 0.679 0.701 1.65 1.407 1.42 3.26 0.742 0.76215785764623 1.57014629592604 3.7416 0.9406 3118915 ChemDiv3_001219 COc1ccc(OCCSc2nc3ccccc3s2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 H10 compound treatment 1.487 1.51 2.88 1.667 1.68 3.5 2.317 2.33715785764623 2.97174975826763 5.4005 0.9962 1368307 ChemDiv3_001220 COc1ccc(cc1)C(=O)CSc2nc3cc(OC)ccc3[nH]2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 H11 compound treatment 0.658 0.68 1.6 0.548 0.559 1.53 0.788 0.80815785764623 1.66491239836531 2.7704 0.9994 1480108 ChemDiv3_001221 COc1cc(cc(OC)c1OC)C(=O)NCc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 H12 compound treatment 1.298 1.32 2.72 1.0 1.01 2.78 1.25 1.27015785764623 2.33748938448465 4.5218 0.9972 1571229 ChemDiv3_001222 COc1ccc(cc1)C(=O)CC(CC(=O)c2ccc(OC)cc2)C#Cc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 H13 compound treatment 0.75 0.772 1.82 0.5 0.511 1.4 -0.13 -0.10984214235377 -0.22628938509666 1.7273 0.7493 1449253 ChemDiv3_001223 CC(=O)Oc1ccc(cc1)N(C(=O)C)S(=O)(=O)c2ccc(Cl)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 H14 compound treatment 0.5 0.522 1.23 -0.071 -0.0605 -0.17 0.571 0.59115785764623 1.21786361077136 1.3157 0.7575 3020527 ChemDiv3_001224 COc1nc(nc(C)c1Br)N(CC=C)C(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 H15 compound treatment 0.241 0.263 0.62 0.346 0.357 0.98 0.25 0.27015785764623 0.556561026358185 1.2437 0.9678 1303506 ChemDiv3_001225 COc1ccc(CCn2c(C)nc(=O)c(c2C)c3ccccc3)cc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 H16 compound treatment 0.269 0.291 0.68 0.185 0.196 0.54 0.194 0.21415785764623 0.441193597301681 0.9597 0.9842 1333831 ChemDiv3_001226 NS(=O)(=O)c1ccc(cc1)N2C(=O)C3CC=CCC3C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 H17 compound treatment 0.13 0.152 0.36 0.182 0.193 0.53 0.594 0.61415785764623 1.26524666199099 1.2419 0.8764 3020529 ChemDiv3_001227 CCc1cc2c(=O)oc(nc2s1)c3ccc(Br)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 H18 compound treatment 0.269 0.291 0.68 0.391 0.402 1.1 0.679 0.69915785764623 1.44035793823747 1.8634 0.961 1332696 ChemDiv3_001228 CCC(C)NC(=O)Cn1cnc2n(C)c(=O)n(C)c(=O)c12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 H19 compound treatment 1.0 1.02 2.4 0.793 0.804 2.21 -0.132 -0.11184214235377 -0.230409650420106 2.5293 0.7731 1174891 ChemDiv3_001229 OC(=O)C1CC(=C(CC1C(=O)c2ccccc2)c3ccccc3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 H20 compound treatment 1.0 1.02 2.4 1.269 1.28 3.12 0.406 0.42615785764623 0.877941721587016 3.6933 0.9161 1219244 ChemDiv3_001230 CCCNC(=O)N(C)c1nncnc1C(=O)NC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 H21 compound treatment 1.037 1.06 2.45 0.852 0.863 2.37 1.273 1.29315785764623 2.35678887061358 4.1418 0.9999 1493398 ChemDiv3_001231 O=C1N(CC2OCc3ccccc3CO2)C(=O)c4ccccc14 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 H22 compound treatment 0.563 0.585 1.38 0.407 0.418 1.15 0.676 0.69615785764623 1.4341775402523 2.2845 0.9956 1293274 ChemDiv3_001232 Nc1nc(CSc2nnc3c4ccccc4[nH]c3n2)cs1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 H23 mock treatment -0.059 -0.0373 -0.09 0.138 0.149 0.41 0.026 0.0461578576462297 0.0950913101321712 0.2398 0.5601 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 H24 mock treatment 0.0 0.0217 0.05 0.0 0.0105 0.03 0.123 0.14315785764623 0.294924178319329 0.2164 0.7197 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 I01 compound treatment -0.121 -0.0993 -0.23 -0.16 -0.149 -0.41 -0.034 -0.0138421423537703 -0.0285166495712253 -0.3885 -0.8207 3119049 ChemDiv3_001233 CCn1c(n[nH]c1=S)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 I02 compound treatment 0.259 0.281 0.66 0.5 0.511 1.4 0.636 0.65615785764623 1.35177223378337 1.9716 0.9585 3020534 ChemDiv3_001234 Cc1nc(SCC(=O)O)c2c3CCCCc3sc2n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 I03 compound treatment 0.435 0.457 1.07 0.75 0.761 2.09 0.786 0.80615785764623 1.66079213304186 2.7856 0.9681 1118354 ChemDiv3_001235 Cc1ccc(cc1)C(=O)Nc2ccc3OCCOc3c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 I04 compound treatment 0.393 0.415 0.98 0.087 0.0975 0.27 0.241 0.26115785764623 0.538019832402675 1.0286 0.8977 1277083 ChemDiv3_001236 CCOC(=O)c1[nH]cnc1C(=O)Nc2ccc(C)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 I05 compound treatment 0.727 0.749 1.76 0.619 0.63 1.73 0.464 0.48415785764623 0.997429415966965 2.5914 0.9733 3119050 ChemDiv3_001237 COc1ccc(/C=N/n2cnc3n(C)c(=O)n(\N=C\c4ccc(OC)cc4)c(=O)c23)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 I06 compound treatment -0.2 -0.178 -0.42 -0.238 -0.227 -0.62 -0.222 -0.20184214235377 -0.415821589975201 -0.8431 -0.9804 3020597 ChemDiv3_001238 COC(=O)Sc1nnc(o1)c2ccc(Br)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 I07 compound treatment 0.045 0.0667 0.16 0.095 0.106 0.29 0.0 0.0201578576462297 0.0415278609273661 0.2819 0.8485 3020599 ChemDiv3_001239 Cc1cc(=O)[nH]c(SCC(=O)N)n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 I08 compound treatment 0.1 0.122 0.29 0.4 0.411 1.13 0.344 0.36415785764623 0.750213496560172 1.2497 0.9025 3119051 ChemDiv3_001240 Cc1ccc(/N=C(\NC(=S)N)/c2ccccc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 I09 compound treatment 0.182 0.204 0.48 0.143 0.154 0.42 0.0 0.0201578576462297 0.0415278609273661 0.5442 0.8506 3020601 ChemDiv3_001241 CN1CCN(CC1)NC(=O)CCN2C(=O)/C(=C\c3ccccc3)/SC2=S 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 I10 compound treatment -0.015 0.00665 0.02 1.053 1.06 2.85 0.161 0.18115785764623 0.373209219464813 1.8699 0.6506 3119052 ChemDiv3_001242 CN(C)c1cc[n+](cc1)C(=O)N2CCOCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 I11 compound treatment 0.393 0.415 0.98 0.167 0.178 0.49 0.697 0.71715785764623 1.47744032614849 1.6978 0.9246 3119053 ChemDiv3_001243 COc1ccccc1NC(=O)c/2cc3ccccc3o\c2=N/c4ccccc4F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 I12 compound treatment -0.667 -0.645 -1.52 -0.667 -0.656 -1.8 -0.974 -0.95384214235377 -1.9650413515911 -3.0524 -0.9945 1781772 ChemDiv3_001244 Cc1cc(/C=C(\C#N)/c2ccccc2)c(C)n1c3cc(C)cc(C)c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 I13 compound treatment 1.133 1.15 2.55 0.52 0.531 1.46 0.517 0.53715785764623 1.1066164470383 2.9549 0.9405 1709347 ChemDiv3_001245 COc1ccc(cc1OC)c2nnc(S)n2c3ccccc3C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 I14 compound treatment 0.37 0.392 0.92 0.125 0.136 0.37 0.433 0.45315785764623 0.933565303453544 1.286 0.9431 1417740 ChemDiv3_001246 OC(COc1cccc2cccnc12)Cn3c4ccccc4c5ccccc35 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 I15 compound treatment 1.125 1.15 2.55 0.818 0.829 2.28 1.192 1.21215785764623 2.287179779902 4.1043 0.9986 1639763 ChemDiv3_001247 CC(C)(C)c1ccc(Cn2c(=N)n(CC(=O)O)c3ccccc23)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 I16 compound treatment 0.455 0.477 1.12 0.435 0.446 1.22 0.444 0.46415785764623 0.9562267627325 1.9063 0.995 3119054 ChemDiv3_001248 COc1ccc(CC/N=C/2\SCC(=O)N2Cc3ccccc3)cc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 I17 compound treatment -0.476 -0.454 -1.07 -0.364 -0.353 -0.97 -0.207 -0.18684214235377 -0.384919600049352 -1.4 -0.9367 3020607 ChemDiv3_001249 Oc1ccccc1/C=N/N2C(=O)C3C4CC(C=C4)C3C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 I18 compound treatment 0.583 0.605 1.42 0.304 0.315 0.86 0.655 0.67515785764623 1.39091475435611 2.1233 0.9789 1913826 ChemDiv3_001250 COc1ccc(cc1)n2ccc3ccccc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 I19 compound treatment 0.304 0.326 0.77 0.25 0.261 0.72 0.423 0.44315785764623 0.912963976836311 1.3827 0.9946 3119055 ChemDiv3_001251 CCN1C(=O)/C(=C/2\SC(=S)N(C2=O)c3cccc(Cl)c3)/c4ccccc14 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 I20 compound treatment -0.148 -0.126 -0.3 0.208 0.219 0.6 0.161 0.18115785764623 0.373209219464813 0.3906 0.5092 1707679 ChemDiv3_001252 Cc1ccc(Oc2ccccc2)c(NC(=O)c3ccccc3)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 I21 compound treatment 0.833 0.855 2.01 0.952 0.963 2.64 0.767 0.78715785764623 1.62164961246912 3.624 0.9803 1775109 ChemDiv3_001253 CC(C)n1c(=S)[nH]c2n(C)c(=O)[nH]c(=O)c12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 I22 compound treatment 0.45 0.472 1.11 0.368 0.379 1.04 0.375 0.39515785764623 0.814077609073594 1.7111 0.9919 3020611 ChemDiv3_001254 Oc1ccc(CN2CCCC2)c3cccnc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 I23 mock treatment -0.13 -0.108 -0.25 -0.05 -0.0395 -0.11 -0.097 -0.0768421423537703 -0.158305007259792 -0.3011 -0.9439 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 I24 mock treatment 0.032 0.0537 0.13 -0.12 -0.109 -0.3 -0.045 -0.0248421423537703 -0.0511781088501813 -0.1303 -0.3947 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 J01 compound treatment 0.75 0.772 1.82 0.56 0.571 1.57 0.281 0.30115785764623 0.620425138871606 2.3114 0.933 3119056 ChemDiv3_001255 CN1/C(=C(\C#N)/C(=O)c2ccc(F)cc2)/Nc3ccccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 J02 compound treatment 0.52 0.542 1.27 0.615 0.626 1.72 0.667 0.68715785764623 1.41563634629679 2.5454 0.9921 3020669 ChemDiv3_001256 COc1ccc(Br)cc1/C=C/C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 J03 compound treatment 0.259 0.281 0.66 1.048 1.06 2.84 0.933 0.95315785764623 1.96363163431518 3.1564 0.8972 3119057 ChemDiv3_001257 CC1=C(C(c2ccccc2)n3c(=O)/c(=C/c4cccs4)/sc3=N1)C(=O)Nc5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 J04 compound treatment -0.042 -0.0203 -0.05 -0.52 -0.509 -1.4 -0.069 -0.0488421423537703 -0.10062129273154 -0.8939 -0.6366 3020672 ChemDiv3_001258 Fc1ccccc1OCCSc2nc3ccccc3s2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 J05 compound treatment 0.522 0.544 1.28 0.476 0.487 1.34 0.214 0.23415785764623 0.482396250536147 1.7888 0.9356 3119058 ChemDiv3_001259 FC(F)(F)c1cccc(N/C=C(/C#N)\c2nc(cs2)c3ccc4OCOc4c3)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 J06 compound treatment -0.625 -0.603 -1.42 -0.5 -0.489 -1.34 -0.3 -0.27984214235377 -0.576511937589616 -1.9288 -0.9462 3020674 ChemDiv3_001260 O=C/1N\C(=N/S(=O)(=O)c2ccccc2)\S\C1=C\c3ccco3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 J07 compound treatment 0.55 0.572 1.34 0.238 0.249 0.68 0.6 0.62015785764623 1.27760745796133 1.9083 0.9654 3119059 ChemDiv3_001261 CC1(C)CC(=O)C(=CNC2CCCC2)C(=O)C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 J08 compound treatment 0.48 0.502 1.18 -0.029 -0.0185 -0.05 0.067 0.0871578576462297 0.179556749262825 0.7557 0.6325 1223136 ChemDiv3_001262 OC(=O)CCC(=O)Nc1cccc(c1)c2nc3ccccc3[nH]2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 J09 compound treatment 0.455 0.477 1.12 0.476 0.487 1.34 0.647 0.66715785764623 1.37443369306232 2.2128 0.9962 1160808 ChemDiv3_001263 CC(=O)Oc1ccccc1C(=O)N2CCCc3ccccc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 J10 compound treatment 0.318 0.34 0.8 0.304 0.315 0.86 0.486 0.50615785764623 1.04275233452488 1.5623 0.9935 1127019 ChemDiv3_001264 N=c1n(CC(=O)c2ccco2)c3ccccc3n1Cc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 J11 compound treatment 1.0 1.02 2.4 0.714 0.725 1.99 0.833 0.85315785764623 1.75761836814285 3.5518 0.9916 3020678 ChemDiv3_001265 O=C(CSc1nc2ccccc2s1)OCN3C(=O)c4ccccc4C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 J12 compound treatment 0.906 0.928 2.18 1.04 1.05 2.83 1.164 1.18415785764623 2.26201021220969 4.2011 0.993 3119060 ChemDiv3_001266 C1C(=CC(=NN=C1c2cccs2)c3cccs3)c4cccs4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 J13 compound treatment 0.971 0.993 2.34 0.24 0.251 0.69 0.387 0.40715785764623 0.838799201014273 2.23 0.866 1124209 ChemDiv3_001267 O=C(CCN1C(=O)c2ccccc2C1=O)Oc3ccc4c5CCCc5c(=O)oc4c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 J14 compound treatment 0.731 0.753 1.77 0.852 0.863 2.37 0.9 0.92015785764623 1.89564725647831 3.485 0.9919 3020681 ChemDiv3_001268 CCNc1nc(NCC)nc(OCCOC(=O)C)n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 J15 compound treatment 0.846 0.868 2.04 0.864 0.875 2.4 1.639 1.65915785764623 2.62231125280528 4.0798 0.9949 1222243 ChemDiv3_001269 COc1ccc(cc1OC)C2=CC(c3ccccc3)c4ccccc4O2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 J16 compound treatment 1.083 1.1 2.5 1.091 1.1 2.9 0.652 0.67215785764623 1.38473435637094 3.9169 0.9621 1443019 ChemDiv3_001270 O=C(Nc1ccc(cc1)N2CCCCC2)c3ccncc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 J17 compound treatment 0.083 0.105 0.25 0.091 0.102 0.28 -0.143 -0.12284214235377 -0.253071109699062 0.1571 0.3492 1518842 ChemDiv3_001271 CCOC(=O)c1cc2c3c4CCCCc4oc3cc(I)c2oc1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 J18 compound treatment 0.625 0.647 1.52 0.083 0.0935 0.26 0.37 0.39015785764623 0.803776945764978 1.4907 0.8569 3020684 ChemDiv3_001272 FC(F)(F)c1ccccc1NC(=O)C2c3ccccc3Oc4ccccc24 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 J19 compound treatment 0.409 0.431 1.01 -0.167 -0.156 -0.43 0.419 0.43915785764623 0.904723446189418 0.8591 0.603 3119061 ChemDiv3_001273 Fc1ccc(/N=C/2\SC(CC(=O)N2CCc3ccccc3)C(=O)NCCc4ccccc4)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 J20 compound treatment 0.355 0.377 0.89 0.1 0.111 0.3 0.35 0.37015785764623 0.762574292530512 1.1272 0.9332 1484388 ChemDiv3_001274 Cc1cccc(NC(=O)c2ccc(C)c(c2)S(=O)(=O)N3CCCC3)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 J21 compound treatment 0.143 0.165 0.39 0.238 0.249 0.68 0.175 0.19515785764623 0.402051076728939 0.85 0.9637 3020364 ChemDiv3_001275 CN(C)c1ccc(/C=C(\C#N)/C(=C(C#N)C#N)N)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 J22 compound treatment 0.12 0.142 0.33 0.042 0.0525 0.14 0.237 0.25715785764623 0.529779301755782 0.5816 0.9055 1381241 ChemDiv3_001276 Nc1ccccc1Nc2c(N)c(=O)oc3ccccc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 J23 mock treatment -0.083 -0.0613 -0.14 0.0 0.0105 0.03 0.784 0.80415785764623 1.65667186771841 0.8899 0.535 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 J24 mock treatment -0.037 -0.0153 -0.04 0.125 0.136 0.37 0.043 0.0631578576462297 0.130113565381467 0.2693 0.6798 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 K01 compound treatment 0.471 0.493 1.16 0.12 0.131 0.36 0.276 0.29615785764623 0.61012447556299 1.2285 0.9046 3020366 ChemDiv3_001277 Oc1ccccc1N2C(=O)/C(=C/c3ccc(Br)cc3)/C=C2c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 K02 compound treatment 0.5 0.522 1.23 0.583 0.594 1.63 0.085 0.10515785764623 0.216639137173844 1.7752 0.8649 3119062 ChemDiv3_001278 CCOC(=O)c1cnn(c1N)c2nc(C)cc(C)n2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 K03 compound treatment 0.174 0.196 0.46 0.348 0.359 0.99 -0.036 -0.0158421423537703 -0.0326369148946718 0.8157 0.7498 1164643 ChemDiv3_001279 Cc1nn(c(C)c1Sc2n[nH]c(=O)[nH]c2=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 K04 compound treatment 0.077 0.0987 0.23 0.269 0.28 0.77 0.241 0.26115785764623 0.538019832402675 0.8881 0.9193 3119063 ChemDiv3_001280 Cc1ccc2nc(Nc3ccccc3)nc(c4ccccc4)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 K05 compound treatment -0.143 -0.121 -0.29 0.286 0.297 0.81 0.313 0.33315785764623 0.686349384046751 0.7019 0.6364 1371214 ChemDiv3_001281 CCOC(=O)c1cnn(c1NC(=O)c2ccccc2F)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 K06 compound treatment 1.0 1.02 2.4 0.682 0.693 1.9 0.438 0.45815785764623 0.94386596676216 3.0312 0.945 3020371 ChemDiv3_001282 COC(=O)C(C)Sc1nnc(o1)c2ccc(Br)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 K07 compound treatment 0.061 0.0827 0.19 0.2 0.211 0.58 -0.472 -0.45184214235377 -0.930854755406019 -0.0912 -0.0819 3119064 ChemDiv3_001283 Cc1nc(cs1)c2c(oc3cc(O)ccc3c2=O)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 K08 compound treatment 0.464 0.486 1.14 0.143 0.154 0.42 0.485 0.50515785764623 1.04069220186315 1.504 0.9389 3020374 ChemDiv3_001284 Brc1ccc(cc1)n2c(nc(=S)c3CCCCc32)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 K09 compound treatment 0.172 0.194 0.46 0.333 0.344 0.94 0.244 0.26415785764623 0.544200230387845 1.1222 0.9502 3119065 ChemDiv3_001285 CSc1nnc(c(=O)n1/N=C/c2c(O)ccc3ccccc23)C(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 K10 compound treatment 0.621 0.643 1.51 0.769 0.78 2.14 1.056 1.07615785764623 2.15905629127828 3.3561 0.9881 3020376 ChemDiv3_001286 CCN(CC)C(=O)[n+]1ccc(OC)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 K11 compound treatment 1.067 1.09 2.48 0.913 0.924 2.54 1.294 1.31415785764623 2.37410118364449 4.2684 0.9996 1516068 ChemDiv3_001287 CCCOC(=O)C1=C(C)N(CC)C(=O)NC1c2ccccc2Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 K12 compound treatment -0.973 -0.951 -2.24 -0.429 -0.418 -1.15 -0.094 -0.0738421423537703 -0.152124609274622 -2.0438 -0.8108 3119198 ChemDiv3_001288 CCOC(=O)c1ccc(cc1)n2c(C)cc(C=C3C(=O)NC(=S)NC3=O)c2C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 K13 compound treatment 0.29 0.312 0.73 0.32 0.331 0.91 0.31 0.33015785764623 0.680168986061581 1.3404 0.9922 3119199 ChemDiv3_001289 Cc1ccc(/C=N/c2ccc(Br)cc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 K14 compound treatment 0.115 0.137 0.32 0.308 0.319 0.88 0.932 0.95215785764623 1.96157150165346 1.8235 0.8396 3020408 ChemDiv3_001290 COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3)/c(=O)n2C1c4cccs4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 K15 compound treatment 0.48 0.502 1.18 1.037 1.05 2.83 0.12 0.14015785764623 0.288743780334159 2.4809 0.806 1548396 ChemDiv3_001291 CC(C)(C)C(O)Cn1c(=N)n(CCN2CCCCC2)c3ccccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 K16 compound treatment -0.12 -0.0983 -0.23 -0.394 -0.383 -1.05 0.094 0.11415785764623 0.235180331129354 -0.6061 -0.549 3020412 ChemDiv3_001292 CC1=NN(C(=O)c2ccc(Cl)cc2)C(C)(C)C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 K17 compound treatment 0.308 0.33 0.78 0.435 0.446 1.22 0.267 0.28715785764623 0.59158328160748 1.4961 0.9558 3119200 ChemDiv3_001293 Brc1cccc(c1)C2CC(=O)c3c(N2)ccc4ccccc34 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 K18 compound treatment 0.231 0.253 0.59 0.125 0.136 0.37 0.29 0.31015785764623 0.638966332827116 0.9271 0.9771 1559376 ChemDiv3_001294 CCCCN1CCc2c([nH]c3c(C)cccc23)C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 K19 compound treatment 0.071 0.0927 0.22 0.04 0.0505 0.14 -0.03 -0.0098421423537703 -0.0202761189243322 0.1943 0.7496 3119201 ChemDiv3_001295 CCN1C(=O)/C(=C/2\SC(=S)N(C2=O)c3ccc(OC)cc3)/c4ccccc14 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 K20 compound treatment 0.464 0.486 1.14 0.52 0.531 1.46 0.531 0.55115785764623 1.13545830430242 2.1568 0.9928 1381466 ChemDiv3_001296 COc1ccc(cc1)n2c(nc3cc4OCOc4cc23)c5ccc(Br)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 K21 compound treatment 0.37 0.392 0.92 0.36 0.371 1.02 0.167 0.18715785764623 0.385570015435153 1.3424 0.9412 1048818 ChemDiv3_001297 O=C(Oc1ccccc1)C(c2ccccc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 K22 compound treatment 0.793 0.815 1.92 0.692 0.703 1.93 1.05 1.07015785764623 2.15304487823726 3.464 0.9985 1302006 ChemDiv3_001298 CCc1nc(C)cn1S(=O)(=O)c2cc(OC)ccc2OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 K23 mock treatment -0.067 -0.0453 -0.11 -0.28 -0.269 -0.74 -0.106 -0.0858421423537703 -0.176846201215301 -0.5912 -0.7691 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 K24 mock treatment 0.31 0.332 0.78 0.0 0.0105 0.03 -0.046 -0.0258421423537703 -0.0532382415119046 0.4364 0.5577 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 L01 compound treatment 0.759 0.781 1.84 0.469 0.48 1.32 0.406 0.42615785764623 0.877941721587016 2.3279 0.96 3119202 ChemDiv3_001299 CN1/C(=C(\C#N)/C(=O)c2ccccc2NS(=O)(=O)c3ccc(C)cc3)/Nc4ccccc14 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 L02 compound treatment -0.893 -0.871 -2.05 -1.185 -1.17 -3.23 -0.966 -0.94584214235377 -1.94856029029732 -4.1716 -0.9722 1913204 ChemDiv3_001300 OC(=O)/C=C/c1ccc(o1)c2ccc(Br)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 L03 compound treatment 0.667 0.689 1.62 1.0 1.01 2.78 1.063 1.08315785764623 2.16602894912931 3.789 0.9775 1267306 ChemDiv3_001301 Clc1ccc(OCC(=O)NCc2n[nH]c(=S)n2c3cccc(Cl)c3)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 L04 compound treatment -0.037 -0.0153 -0.04 -0.148 -0.137 -0.38 0.032 0.0521578576462297 0.107452106102511 -0.1769 -0.4485 1204085 ChemDiv3_001302 O=C1CC(CC(=C1)NC2CCCC2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 L05 compound treatment 0.125 0.147 0.34 0.217 0.228 0.63 0.355 0.37515785764623 0.772874955839128 1.0064 0.9564 3119203 ChemDiv3_001303 Fc1ccccc1N/C=C(\C#N)/c2nc(cs2)c3cc4ccccc4oc3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 L06 compound treatment 0.591 0.613 1.44 0.435 0.446 1.22 0.815 0.83515785764623 1.72053598023183 2.5323 0.9905 3119204 ChemDiv3_001304 O=C/1N\C(=N\S(=O)(=O)c2ccccc2)\S\C1=C/3\C(=O)Nc4ccccc34 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 L07 compound treatment 0.286 0.308 0.72 0.292 0.303 0.83 0.194 0.21415785764623 0.441193597301681 1.1525 0.9708 3020464 ChemDiv3_001305 CC1(C)CC(=O)C(=CNCc2ccc(F)cc2)C(=O)C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 L08 compound treatment 1.481 1.5 2.88 1.308 1.32 3.16 1.313 1.33315785764623 2.38951726157246 4.8639 0.9937 1301856 ChemDiv3_001306 OC(=O)c1ccc(CN2C(=O)c3ccc(cc3C2=O)C(=O)O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 L09 compound treatment 0.885 0.907 2.13 0.667 0.678 1.86 0.529 0.54915785764623 1.13133803897898 2.9595 0.9707 1358651 ChemDiv3_001307 OC1(N(CCc2ccccc2)C(=O)c3ccccc31)c4ncc[nH]4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 L10 compound treatment 0.5 0.522 1.23 0.448 0.459 1.26 0.625 0.64515785764623 1.32911077450441 2.2033 0.9994 3119205 ChemDiv3_001308 O=C(CN1C2=NCCCN2c3ccccc13)c4ccco4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 L11 compound treatment 0.676 0.698 1.64 0.286 0.297 0.81 0.375 0.39515785764623 0.814077609073594 1.888 0.9416 1633574 ChemDiv3_001309 CC1=C(C)CC(C(C1)C(=O)O)C(=O)c2ccc(C)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 L12 compound treatment 0.103 0.125 0.29 -0.15 -0.139 -0.38 -0.024 -0.0038421423537703 -0.00791532295399254 -0.0565 -0.1171 1136469 ChemDiv3_001310 Sc1nc2sc3CCCc3c2c(=O)n1Cc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 L13 compound treatment 0.622 0.644 1.51 0.914 0.925 2.54 0.559 0.57915785764623 1.19314201883068 3.0298 0.9501 1155907 ChemDiv3_001311 CC(C)CC(N1C(=O)c2ccccc2C1=O)C(=O)Oc3ccc4c5CCCc5c(=O)oc4c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 L14 compound treatment -0.063 -0.0413 -0.1 0.414 0.425 1.17 0.636 0.65615785764623 1.35177223378337 1.3978 0.7817 1677666 ChemDiv3_001312 CCN(c1nc(C)cc(OC)n1)S(=O)(=O)c2ccc(C)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 L15 compound treatment 0.63 0.652 1.53 0.515 0.526 1.44 0.862 0.88215785764623 1.81736221533283 2.7681 0.9951 3119206 ChemDiv3_001313 COc1cc2cc(C)nc(Cc3cccc4ccccc34)c2cc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 L16 compound treatment 0.296 0.318 0.75 0.429 0.44 1.21 0.069 0.0891578576462297 0.183677014586272 1.2348 0.8622 3020469 ChemDiv3_001314 CCCOC(=O)Nc1cccc(c1)C(=O)OCCC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 L17 compound treatment -0.833 -0.811 -1.91 -1.0 -0.989 -2.72 -0.545 -0.52484214235377 -1.08124443971182 -3.2959 -0.9435 3119207 ChemDiv3_001315 Cc1ccc(cc1)c2csc(NC(=O)/C=C/c3ccco3)c2C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 L18 compound treatment 0.391 0.413 0.97 0.545 0.556 1.53 0.29 0.31015785764623 0.638966332827116 1.8107 0.9438 1128259 ChemDiv3_001316 CCOc1ccc(NC(=O)C2c3ccccc3Oc4ccccc24)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 L19 compound treatment 0.176 0.198 0.46 0.4 0.411 1.13 0.448 0.46815785764623 0.964467293379393 1.4766 0.9494 3119208 ChemDiv3_001317 CN/1C(=O)CC(S\C1=N\c2ccc(I)cc2)C(=O)NCCc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 L20 compound treatment 0.741 0.763 1.79 0.96 0.971 2.67 0.256 0.27615785764623 0.568921822328524 2.904 0.8897 1229602 ChemDiv3_001318 Cc1ccc(cc1C(=O)Oc2cccc3cccnc23)S(=O)(=O)N4CCCCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 L21 compound treatment 0.094 0.116 0.27 0.194 0.205 0.56 0.026 0.0461578576462297 0.0950913101321712 0.5365 0.8494 1681096 ChemDiv3_001319 COc1cccc(C(O)c2nccn2C)c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 L22 compound treatment 1.0 1.02 2.4 0.538 0.549 1.51 0.694 0.71415785764623 1.47125992816332 3.1073 0.9723 1212845 ChemDiv3_001320 CCn1c(C)nc2c(=O)oc3ccccc3c12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 L23 mock treatment 0.611 0.633 1.49 0.448 0.459 1.26 1.029 1.04915785764623 2.1317474852111 2.8175 0.9752 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 L24 mock treatment 0.605 0.627 1.47 0.489 0.5 1.37 0.804 0.82415785764623 1.69787452095288 2.6239 0.996 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 M01 compound treatment 0.15 0.172 0.4 0.179 0.19 0.52 0.097 0.11715785764623 0.241360729114524 0.6732 0.9592 3119209 ChemDiv3_001321 O=C/1N(C2CCCCC2)C(=S)S\C1=C/c3cccs3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 M02 compound treatment -0.107 -0.0853 -0.2 -0.32 -0.309 -0.85 -0.414 -0.39384214235377 -0.81136706102607 -1.0753 -0.9018 3119210 ChemDiv3_001322 COC(=O)CN1C(c2ccccc2)c3cc(C)ccc3N=C1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 M03 compound treatment 0.84 0.862 2.03 0.5 0.511 1.4 -0.176 -0.15584214235377 -0.32105548753593 1.7949 0.722 3020541 ChemDiv3_001323 Clc1ccc(/C=C/2\SC(=O)N(Cc3ccccc3)C2=O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 M04 compound treatment 1.793 1.81 3.1 1.8 1.81 3.61 -0.078 -0.0578421423537703 -0.119162486687049 3.8054 0.7995 3119211 ChemDiv3_001324 NNc1nc(c2ccccc2)c3cc(Cl)ccc3n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 M05 compound treatment 0.783 0.805 1.89 -0.152 -0.141 -0.39 1.069 1.08915785764623 2.17197097451294 2.1225 0.7301 3020543 ChemDiv3_001325 CC1=Nc2ccc(Br)cc2C(N1CC(=O)NN)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 M06 compound treatment 1.0 1.02 2.4 0.8 0.811 2.23 0.759 0.77915785764623 1.60516855117533 3.6002 0.9867 1584812 ChemDiv3_001326 CC(C(Cc1cc(C)cc(C)c1)C(=O)O)C(=O)NCc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 M07 compound treatment 0.522 0.544 1.28 0.217 0.228 0.63 0.5 0.52015785764623 1.071594191789 1.7181 0.9642 1680758 ChemDiv3_001327 CCOC(=O)C(C)Oc1ccc2c(=O)c(coc2c1)c3csc(C)n3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 M08 compound treatment 0.093 0.115 0.27 0.19 0.201 0.55 0.133 0.15315785764623 0.315525504936562 0.656 0.9509 3020614 ChemDiv3_001328 Cn1/c(=N/C(=O)c2ccc(F)cc2)/sc3ccccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 M09 compound treatment 0.48 0.502 1.18 0.524 0.535 1.47 0.528 0.54815785764623 1.12927790631726 2.1813 0.993 1701030 ChemDiv3_001329 C1OC(OCC12COC(OC2)c3cccnc3)c4cccnc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 M10 compound treatment 1.0 1.02 2.4 0.609 0.62 1.7 1.105 1.12515785764623 2.20696873890125 3.6446 0.9903 1243322 ChemDiv3_001330 COC(=O)c1cc(ccc1Cl)N2C(=O)C3C4OC(C)(C=C4)C3C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 M11 compound treatment 0.708 0.73 1.72 1.045 1.06 2.84 1.079 1.09915785764623 2.18180426271249 3.8898 0.9796 3119212 ChemDiv3_001331 CC(=O)N/C(=C\c1ccccc1)/C(=O)Nc2cccc(C#N)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 M12 compound treatment 0.727 0.749 1.76 0.958 0.969 2.66 1.459 1.47915785764623 2.50070675272441 3.9971 0.9859 1297939 ChemDiv3_001332 OC(=O)c1cc(NC(=O)Cc2cccs2)cc(c1)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 M13 compound treatment 1.235 1.26 2.66 0.519 0.53 1.46 0.84 0.86015785764623 1.77203929677492 3.3976 0.9679 1112646 ChemDiv3_001333 Clc1ccc(cc1)C(=O)Nc2cccc(Cl)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 M14 compound treatment 0.185 0.207 0.49 0.304 0.315 0.86 0.108 0.12815785764623 0.26402218839348 0.9321 0.9083 1527595 ChemDiv3_001334 O=C1CSC(N1C2CCCCC2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 M15 compound treatment 0.5 0.522 1.23 0.348 0.359 0.99 0.0 0.0201578576462297 0.0415278609273661 1.3013 0.8266 1359293 ChemDiv3_001335 CCCn1c(=N)n(CC(O)c2ccccc2)c3ccccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 M16 compound treatment 0.714 0.736 1.73 0.667 0.678 1.86 -0.136 -0.11584214235377 -0.238650181066999 1.9362 0.7584 1703127 ChemDiv3_001336 Cc1nn(C(CC(=O)O)C(=O)O)c(C)c1Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 M17 compound treatment 0.5 0.522 1.23 0.243 0.254 0.7 0.724 0.74415785764623 1.53306390801502 1.9958 0.9579 3119213 ChemDiv3_001337 Cc1ccccc1C2CC(=O)c3c(N2)ccc4ccccc34 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 M18 compound treatment 0.238 0.26 0.61 0.238 0.249 0.68 0.152 0.17215785764623 0.354668025509304 0.9517 0.9687 3020623 ChemDiv3_001338 CCCCN1C(=O)/C(=C\2/Sc3ccc(OC)cc3N2C)/SC1=S 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 M19 compound treatment -0.04 -0.0183 -0.04 0.048 0.0585 0.16 0.182 0.20215785764623 0.416472005361002 0.3084 0.6876 1127450 ChemDiv3_001339 COC(=O)c1c(NC(=O)c2c(C)onc2c3ccccc3Cl)sc4CCCCc14 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 M20 compound treatment 0.273 0.295 0.69 0.286 0.297 0.81 0.231 0.25115785764623 0.517418505785442 1.1694 0.984 1635195 ChemDiv3_001340 COc1ccc(NC(=O)Nc2c(SC)nsc2SC)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 M21 compound treatment 0.675 0.697 1.64 1.5 1.51 3.35 1.735 1.75515785764623 2.68121530821561 4.4299 0.964 3119214 ChemDiv3_001341 Nc1ccc(cc1)C(=O)OCCCc2nc3cc4ccccc4cc3[nH]2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 M22 compound treatment 0.04 0.0617 0.15 0.0 0.0105 0.03 -0.023 -0.0028421423537703 -0.00585519029226926 0.0971 0.6559 1632781 ChemDiv3_001342 Cc1ccc(c(C)c1)S(=O)(=O)N2CCOCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 M23 mock treatment 0.0 0.0217 0.05 -0.182 -0.171 -0.47 0.563 0.58315785764623 1.20138254947757 0.451 0.3492 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 M24 mock treatment 0.35 0.372 0.87 0.545 0.556 1.53 0.718 0.73815785764623 1.52070311204468 2.2641 0.9737 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 N01 compound treatment 0.923 0.945 2.22 0.318 0.329 0.9 0.429 0.44915785764623 0.925324772806651 2.3385 0.9096 1638529 ChemDiv3_001343 COC(=O)C1=C(CCS1)NC(=O)c2ccccc2C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 N02 compound treatment 0.44 0.462 1.09 0.44 0.451 1.24 0.7 0.72015785764623 1.48362072413366 2.1983 0.9918 1175429 ChemDiv3_001344 Cc1c(oc2ccccc12)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 N03 compound treatment 0.667 0.689 1.62 0.714 0.725 1.99 0.76 0.78015785764623 1.60722868383705 3.0127 0.9948 3119343 ChemDiv3_001345 CCOc1cccc(c1)S(=O)(=O)N=C2C=C(C(=O)C(=C2)C(C)(C)C)C(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 N04 compound treatment 0.964 0.986 2.32 0.739 0.75 2.06 1.08 1.10015785764623 2.18278281123412 3.788 0.9988 3020687 ChemDiv3_001346 N/C(=N\O)/CSc1nc2ccccc2s1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 N05 compound treatment 0.458 0.48 1.13 0.435 0.446 1.22 0.273 0.29315785764623 0.60394407757782 1.707 0.9638 1691239 ChemDiv3_001347 CCOC(=O)C1CCCN(Cc2ccccc2)C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 N06 compound treatment 0.261 0.283 0.66 0.227 0.238 0.65 0.31 0.33015785764623 0.680168986061581 1.1534 0.9999 1225871 ChemDiv3_001348 COc1ccc(OCC(=O)N2CCN(CC2)S(=O)(=O)c3ccc(OC)cc3)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 N07 compound treatment 0.261 0.283 0.66 0.5 0.511 1.4 1.222 1.24215785764623 2.31350196091201 2.5295 0.9079 3119344 ChemDiv3_001349 CCOC(=O)c1sc2nc[nH]c(=O)c2c1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 N08 compound treatment 0.296 0.318 0.75 0.348 0.359 0.99 0.156 0.17615785764623 0.362908556156197 1.2098 0.9388 1528087 ChemDiv3_001350 Cc1cc(C)nc(Nc2ncc(O)n2c3ccc(Cl)c(Cl)c3)n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 N09 compound treatment 0.522 0.544 1.28 0.667 0.678 1.86 0.485 0.50515785764623 1.04069220186315 2.4141 0.9707 1141041 ChemDiv3_001351 OC(=O)CCP(=O)(O)CN1CCCCCC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 N10 compound treatment 1.632 1.65 2.99 1.5 1.51 3.35 2.156 2.17615785764623 2.90102336712147 5.3381 0.998 1699621 ChemDiv3_001352 Clc1ccc(cc1Cl)C(=O)Cn2c(=N)n(Cc3ccccc3)c4ccccc24 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 N11 compound treatment 0.75 0.772 1.82 0.842 0.853 2.34 1.2 1.22015785764623 2.2942632588217 3.7251 0.9939 3020690 ChemDiv3_001353 CCC1C(=O)NC(=NC1=O)SCC(=O)Nc2ccc(Br)cn2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 N12 compound treatment -0.077 -0.0553 -0.13 0.917 0.928 2.55 1.096 1.11615785764623 2.1983228610581 2.6655 0.7914 1287141 ChemDiv3_001354 CC(=O)Nc1ccc(cc1)C(=O)CSc2nc(C)cc(O)n2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 N13 compound treatment 0.844 0.866 2.04 0.565 0.576 1.58 0.655 0.67515785764623 1.39091475435611 2.8918 0.9871 1716124 ChemDiv3_001355 Cc1cc(OC(=O)C2COc3ccccc3O2)cc(C)c1Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 N14 compound treatment 0.5 0.522 1.23 0.073 0.0835 0.23 0.586 0.60615785764623 1.2487656006972 1.562 0.8846 3119345 ChemDiv3_001356 CCN1OCN(C1=N)c2nc(nc(n2)N(C)C)N(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 N15 compound treatment 0.615 0.637 1.5 0.913 0.924 2.54 0.615 0.63515785764623 1.30850944788718 3.0853 0.9569 3119346 ChemDiv3_001357 COc1ccc(cc1)c2cc3cc(OC)c(OC)cc3c(Cc4ccccc4)n2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 N16 compound treatment 0.724 0.746 1.75 0.348 0.359 0.99 0.333 0.35315785764623 0.727552037281216 2.0016 0.9356 1442772 ChemDiv3_001358 CCOC(=O)c1c[nH]c2c(C)c(Cl)ccc2c1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 N17 compound treatment 0.042 0.0637 0.15 0.524 0.535 1.47 0.097 0.11715785764623 0.241360729114524 1.0738 0.7178 3119347 ChemDiv3_001359 Cc1cc(C)c2cccc(NC(=S)NC(=O)/C=C/c3ccccc3)c2n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 N18 compound treatment 0.458 0.48 1.13 0.524 0.535 1.47 0.265 0.28515785764623 0.587463016284034 1.8386 0.9462 1476763 ChemDiv3_001360 CC1CC(C)CN(C1)C(=O)C2c3ccccc3Oc4ccccc24 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 N19 compound treatment 1.273 1.29 2.69 1.053 1.06 2.85 1.36 1.38015785764623 2.42667771272106 4.602 0.9978 1211865 ChemDiv3_001361 COc1ccc(cc1)N2C(=O)CC(SCC(=O)O)C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 N20 compound treatment 0.96 0.982 2.31 1.12 1.13 2.94 1.258 1.27815785764623 2.34424299043269 4.3828 0.9936 1518987 ChemDiv3_001362 O=C(N1CCCc2ccccc12)c3cccc(c3)S(=O)(=O)NC4CCCCCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 N21 compound treatment 0.783 0.805 1.89 0.81 0.821 2.25 0.688 0.70815785764623 1.45889913219298 3.2369 0.9852 1331290 ChemDiv3_001363 CC1=C(C(NC(=O)N1)c2ccccc2)C(=O)Nc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 N22 compound treatment 0.207 0.229 0.54 0.889 0.9 2.47 1.0 1.02015785764623 2.10166052265064 2.951 0.8973 1486835 ChemDiv3_001364 Cc1nc2c(=O)oc3ccccc3c2n1c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 N23 mock treatment -0.045 -0.0233 -0.05 -0.053 -0.0425 -0.12 0.129 0.14915785764623 0.307284974289669 0.0784 0.2351 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 N24 mock treatment -0.469 -0.447 -1.05 -0.12 -0.109 -0.3 -0.22 -0.19984214235377 -0.411701324651754 -1.0189 -0.8713 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 O01 compound treatment 0.829 0.851 2.0 0.32 0.331 0.91 0.788 0.80815785764623 1.66491239836531 2.641 0.9579 1423808 ChemDiv3_001365 CCOc1ccc(cc1Br)C(=O)Nc2ccc(NC(=O)c3ccccc3)c(C)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 O02 compound treatment 0.24 0.262 0.62 0.462 0.473 1.3 0.943 0.96315785764623 1.98423296093241 2.2506 0.9187 3119348 ChemDiv3_001366 CCN1C(=O)c2cccc3c(NC(=S)NC(=O)c4ccccc4)ccc1c23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 O03 compound treatment 0.32 0.342 0.8 0.348 0.359 0.99 0.636 0.65615785764623 1.35177223378337 1.8133 0.9771 3020430 ChemDiv3_001367 Cc1cccc(NC(=O)CCN2C(=O)/C(=C\c3ccccc3)/SC2=S)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 O04 compound treatment 0.538 0.56 1.32 0.864 0.875 2.4 0.72 0.74015785764623 1.52482337736812 3.0279 0.9656 1324540 ChemDiv3_001368 CCOc1ccc(NC(=O)NC2(CC3CC4CC(C3)C2)C4)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 O05 compound treatment 0.478 0.5 1.18 0.682 0.693 1.9 0.548 0.56815785764623 1.17048055955172 2.4531 0.9717 1278554 ChemDiv3_001369 Clc1cccc(c1)C(=O)NCC(=O)Nc2ccc(Br)cc2C(=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 O06 compound treatment 0.852 0.874 2.06 0.652 0.663 1.82 0.429 0.44915785764623 0.925324772806651 2.7719 0.9567 1711492 ChemDiv3_001370 CN1N=C(C(NC(=O)C)C1=O)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 O07 compound treatment 0.72 0.742 1.74 0.364 0.375 1.03 0.303 0.32315785764623 0.665748057429518 1.9859 0.9314 1278126 ChemDiv3_001371 CC(C)Oc1ccc2c(=O)c(c(C)oc2c1)c3ccc4OCCOc4c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 O08 compound treatment 1.133 1.15 2.55 1.036 1.05 2.83 1.111 1.13115785764623 2.2126950407219 4.3839 0.9951 3021156 ChemDiv3_001372 N(=c/1\scc(c2cccs2)n1c3ccccc3)\c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 O09 compound treatment 0.857 0.879 2.07 0.48 0.491 1.35 0.964 0.98415785764623 2.0274957468286 3.1422 0.9838 3021157 ChemDiv3_001373 FC(F)(F)c1ccccc1/C=C/2\N=C(OC2=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 O10 compound treatment -0.682 -0.66 -1.55 -0.68 -0.669 -1.84 -0.857 -0.83684214235377 -1.72400583016948 -2.9543 -0.9976 3021158 ChemDiv3_001374 COc1ccccc1NC(=O)/C=C\c2ccco2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 O11 compound treatment 0.76 0.782 1.84 0.233 0.244 0.67 1.103 1.12315785764623 2.20505330578096 2.7211 0.923 3119349 ChemDiv3_001375 CCCCn1c(Cc2ccccc2)nc3ccccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 O12 compound treatment 1.379 1.4 2.79 1.167 1.18 3.0 1.857 1.87715785764623 2.75089682959282 4.9293 0.9993 1533954 ChemDiv3_001376 OC(=O)c1cc(NC(=O)c2cccs2)cc(c1)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 O13 compound treatment 0.341 0.363 0.85 0.0 0.0105 0.03 0.25 0.27015785764623 0.556561026358185 0.8306 0.8151 1377349 ChemDiv3_001377 Brc1ccc2oc(=O)c(cc2c1)C(=O)N3CCOCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 O14 compound treatment 0.2 0.222 0.52 0.261 0.272 0.75 0.727 0.74715785764623 1.53924430600019 1.6205 0.9062 3119350 ChemDiv3_001378 CCOC(=O)CC/1=NN(C(=O)\C1=C/c2cc(OC)c(OC)cc2OC)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 O15 compound treatment 0.444 0.466 1.1 0.583 0.594 1.63 0.647 0.66715785764623 1.37443369306232 2.3676 0.9874 3021159 ChemDiv3_001379 CCn1c(/C=N/c2ccccc2)nc3ccccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 O16 compound treatment 0.423 0.445 1.05 0.68 0.691 1.9 0.231 0.25115785764623 0.517418505785442 1.9981 0.897 1912932 ChemDiv3_001380 CCOC(=O)C1CNN=C1C(=O)OCC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 O17 compound treatment -0.038 -0.0163 -0.04 0.304 0.315 0.86 0.367 0.38715785764623 0.797596547779808 0.9373 0.7965 1144944 ChemDiv3_001381 CCOC(=O)c1ccc2nc(ccc2c1)C3(CC4CC5CC(C4)C3)C5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 O18 compound treatment 0.143 0.165 0.39 0.091 0.102 0.28 0.407 0.42715785764623 0.880001854248739 0.8928 0.8918 3021160 ChemDiv3_001382 CCN1/C(=C\C(=S)CC)/Sc2ccc(Cl)cc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 O19 compound treatment 0.32 0.342 0.8 0.364 0.375 1.03 0.194 0.21415785764623 0.441193597301681 1.3129 0.9526 1434944 ChemDiv3_001383 Brc1ccc(OCC(=O)NCC2CCCO2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 O20 compound treatment 0.148 0.17 0.4 0.769 0.78 2.14 0.176 0.19615785764623 0.404111209390662 1.7004 0.7673 1002861 ChemDiv3_001384 CC(Oc1ccccc1)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 O21 compound treatment 0.222 0.244 0.57 0.24 0.251 0.69 0.094 0.11415785764623 0.235180331129354 0.8642 0.9331 3119351 ChemDiv3_001385 O=C(Nc1cc2c(ccc3ccccc32)oc1=O)/C=C/c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 O22 compound treatment 0.034 0.0557 0.13 0.042 0.0525 0.14 0.278 0.29815785764623 0.614244740886436 0.5136 0.797 3021161 ChemDiv3_001386 CCOC(=O)/C=C(\C)/Nc1ccc(Cl)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 O23 mock treatment -0.036 -0.0143 -0.03 -0.083 -0.0725 -0.2 0.0 0.0201578576462297 0.0415278609273661 -0.1105 -0.5358 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 O24 mock treatment 0.0 0.0217 0.05 0.074 0.0845 0.23 -0.118 -0.0978421423537703 -0.20156779315598 0.0472 0.1513 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 P01 compound treatment -0.129 -0.107 -0.25 -0.286 -0.275 -0.76 -0.107 -0.0868421423537703 -0.178906333877024 -0.6861 -0.839 1607061 ChemDiv3_001387 COC(=O)C1=C(CCS1)NC(=O)c2cccc(Cl)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 P02 compound treatment 0.435 0.457 1.07 0.652 0.663 1.82 0.35 0.37015785764623 0.762574292530512 2.1116 0.9397 3021162 ChemDiv3_001388 CN1CNC(=NS(=O)(=O)c2ccc(NC(=O)C)cc2)NC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 P03 compound treatment 0.167 0.189 0.44 0.8 0.811 2.23 4.238 4.25815785764623 3.50885416115519 3.5679 0.8536 1145842 ChemDiv3_001389 CCCCn1c(Br)nc2n(C)c(=O)[nH]c(=O)c12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 P04 compound treatment -0.083 -0.0613 -0.14 0.2 0.211 0.58 0.288 0.30815785764623 0.634846067503669 0.6172 0.7087 1326168 ChemDiv3_001390 CCOC(=O)c1[nH]c(C(=O)O)c(CC)c1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 P05 compound treatment -0.222 -0.2 -0.47 0.5 0.511 1.4 -0.19 -0.16984214235377 -0.349897344800056 0.3358 0.2208 3119352 ChemDiv3_001391 CC1=CC(=O)C=C(C)C1=NS(=O)(=O)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 P06 compound treatment 1.4 1.42 2.81 1.095 1.11 2.91 1.229 1.24915785764623 2.31955047025984 4.6384 0.9954 1659137 ChemDiv3_001392 CC(C)CC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 P07 compound treatment -0.583 -0.561 -1.32 0.864 0.875 2.4 -0.071 -0.0508421423537703 -0.104741558054986 0.5645 0.2057 1602384 ChemDiv3_001393 COc1cccc(c1)C(=O)NCCN2CCOCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 P08 compound treatment 0.267 0.289 0.68 0.154 0.165 0.45 0.061 0.0811578576462297 0.167195953292486 0.7496 0.9002 3119353 ChemDiv3_001394 CC1CCc2sc(NC(=O)C(Cc3ccccc3)Cc4ccccc4)c(C#N)c2C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 P09 compound treatment 1.0 1.02 2.4 0.957 0.968 2.66 0.452 0.47215785764623 0.972707824026286 3.4841 0.9382 3021163 ChemDiv3_001395 CCOC(=O)c1c(oc2ccc(O)c(CSCC(=O)Nc3ccccc3)c12)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 P10 compound treatment -0.267 -0.245 -0.58 -0.136 -0.125 -0.34 -0.086 -0.0658421423537703 -0.135643547980836 -0.6106 -0.8903 3119354 ChemDiv3_001396 Cc1cccc(c1)C(=O)Sc2cccccc2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 P11 compound treatment -0.613 -0.591 -1.39 -0.462 -0.451 -1.24 -0.541 -0.52084214235377 -1.07300390906493 -2.1389 -0.9945 1345562 ChemDiv3_001397 Cc1ccc(o1)c2c(C#N)c(SCC=C)nc3CCCCc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 P12 compound treatment 0.707 0.729 1.71 0.204 0.215 0.59 0.882 0.90215785764623 1.85856486856729 2.4031 0.9256 1469960 ChemDiv3_001398 CN1CCN(CCCN2C(SCC2=O)c3ccc(F)cc3)CC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 P13 compound treatment 0.394 0.416 0.98 0.286 0.297 0.81 0.15 0.17015785764623 0.350547760185857 1.2374 0.9373 1737932 ChemDiv3_001399 COC(=O)COc1ccc2c(=O)c(coc2c1)c3ccc(Cl)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 P14 compound treatment 0.458 0.48 1.13 0.625 0.636 1.75 1.0 1.02015785764623 2.10166052265064 2.8731 0.9718 1405560 ChemDiv3_001400 Cc1ccc(OCC(O)CN2C(=O)NC(C)(C)C2=O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 P15 compound treatment 0.182 0.204 0.48 0.276 0.287 0.79 0.104 0.12415785764623 0.255781657746587 0.8789 0.9188 1711766 ChemDiv3_001401 CCc1nc(cc2cc(OC)c(OC)cc12)c3ccc(OC)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 P16 compound treatment 0.32 0.342 0.8 0.792 0.803 2.21 0.441 0.46115785764623 0.95004636474733 2.2857 0.9027 3021164 ChemDiv3_001402 Cc1ccc(cc1C)S(=O)(=O)N2CCCCCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 P17 compound treatment 0.077 0.0987 0.23 1.13 1.14 2.95 0.194 0.21415785764623 0.441193597301681 2.0921 0.6992 1435290 ChemDiv3_001403 CC1(C)Cc2c(sc3ncn4nc(nc4c23)c5ccccc5)C(C)(C)N1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 P18 compound treatment 0.63 0.652 1.53 0.682 0.693 1.9 0.235 0.25515785764623 0.525659036432335 2.2872 0.9151 1603940 ChemDiv3_001404 COc1ccccc1NC(=O)C2c3ccccc3Oc4ccccc24 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 P19 compound treatment 2.033 2.05 3.25 0.107 0.118 0.32 1.452 1.47215785764623 2.49565119737573 3.5027 0.8525 3119355 ChemDiv3_001405 CC(C)Oc1ccc(cc1)C2CC(=O)NNC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 P20 compound treatment 0.964 0.986 2.32 0.75 0.761 2.09 0.833 0.85315785764623 1.75761836814285 3.56 0.9938 1788078 ChemDiv3_001406 Cc1ccc(cc1S(=O)(=O)N2CCCC2)S(=O)(=O)c3ccc(Cl)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 P21 compound treatment 0.393 0.415 0.98 0.739 0.75 2.06 -0.05 -0.0298421423537703 -0.0614787721587977 1.7168 0.7531 3021165 ChemDiv3_001407 O=C(NN1C(=O)/C(=C\c2cccnc2)/SC1=S)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 P22 compound treatment -0.01 0.0117 0.03 0.667 0.678 1.86 0.324 0.34415785764623 0.709010843325707 1.5 0.7529 1314274 ChemDiv3_001408 COc1ccc(cc1)n2nc3ccc(NC(=O)c4ccc(cc4)c5ccccc5)cc3n2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 P23 mock treatment -0.179 -0.157 -0.37 -0.133 -0.122 -0.34 -0.083 -0.0628421423537703 -0.129463149995666 -0.4827 -0.9342 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2004 P24 mock treatment 0.319 0.341 0.8 -0.024 -0.0135 -0.04 -0.033 -0.0128421423537703 -0.026456516909502 0.4261 0.5308 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 A01 compound treatment -0.029 -0.00735 -0.02 0.08 0.0905 0.25 0.065 0.0851578576462297 0.175436483939379 0.235 0.7705 3118959 ChemDiv3_003873 COC(=O)C(CC(C)C)N1C=C(C(C(=C1)C(=O)OC)c2ccc(Br)cc2)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 A02 compound treatment -0.385 -0.363 -0.85 -0.435 -0.424 -1.17 -0.576 -0.55584214235377 -1.14510855222524 -1.828 -0.9911 3023755 ChemDiv3_003874 CN(C)c1ccc(cc1)n2cccc2C=C3C(=O)N(C)C(=S)N(C)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 A03 compound treatment 0.208 0.23 0.54 0.304 0.315 0.86 0.061 0.0811578576462297 0.167195953292486 0.9074 0.8786 1344150 ChemDiv3_003875 CSc1nnc-2c(OC(C)Nc3ccccc32)n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 A04 compound treatment 0.704 0.726 1.71 0.333 0.344 0.94 -0.229 -0.20884214235377 -0.430242518607264 1.2822 0.6419 3118960 ChemDiv3_003876 O=C(CSc1nnc(COc2ccccc2)o1)Nc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 A05 compound treatment 0.667 0.689 1.62 0.3 0.311 0.85 0.72 0.74015785764623 1.52482337736812 2.3083 0.9688 3023867 ChemDiv3_003877 CCc1ccc2NC(=O)/C(=C/3\SC(=N)NC3=O)/c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 A06 compound treatment 1.0 1.02 2.4 0.833 0.844 2.32 0.731 0.75115785764623 1.54748483664708 3.6193 0.9835 1867181 ChemDiv3_003878 CCOC(=O)c1c(C)n(Cc2ccccc2)c3ccc(OCC(O)CNC(C)(C)C)cc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 A07 compound treatment 0.192 0.214 0.5 0.478 0.489 1.34 0.0 0.0201578576462297 0.0415278609273661 1.0892 0.7595 3118961 ChemDiv3_003879 CCc1ccc(/C=N/n2c(C)nnc2n3nc(C)cc3C)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 A08 compound treatment 0.44 0.462 1.09 0.571 0.582 1.6 0.719 0.73915785764623 1.5227632447064 2.4288 0.9873 1292139 ChemDiv3_003880 O=C(N1c2ccccc2Sc3ccccc13)c4cccs4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 A09 compound treatment 0.436 0.458 1.08 0.667 0.678 1.86 0.6 0.62015785764623 1.27760745796133 2.4341 0.9731 3119097 ChemDiv3_003881 CN1C(=O)/C(=C/2\S\C(=N/c3ccc(F)cc3)\NC2=O)/c4cc(Br)cc(C)c14 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 A10 compound treatment -0.5 -0.478 -1.13 -1.048 -1.04 -2.85 -0.437 -0.41684214235377 -0.858750112245705 -2.7913 -0.877 3023868 ChemDiv3_003882 CCCn1c(C)cc(C)c(C#N)c1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 A11 compound treatment 0.741 0.763 1.79 0.75 0.761 2.09 1.71 1.73015785764623 2.66623903133928 3.7817 0.9865 3023869 ChemDiv3_003883 CC(Cc1ccccc1)[n+]2[cH-]/c(=N\C(=O)N)/on2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 A12 compound treatment 2.286 2.31 3.38 2.318 2.33 3.95 3.425 3.44515785764623 3.33181924307581 6.1547 0.9969 1249817 ChemDiv3_003884 COc1cccc(CN2CCN(CC2)C(=O)c3cccs3)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 A13 compound treatment 1.258 1.28 2.68 1.038 1.05 2.83 1.423 1.44315785764623 2.47442410711393 4.6096 0.9985 3119098 ChemDiv3_003885 Cc1ccc(Nc2nnc(c3ccc(C)c(c3)S(=O)(=O)NCC4CCCO4)c5ccccc25)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 A14 compound treatment 0.692 0.714 1.68 0.56 0.571 1.57 0.61 0.63015785764623 1.29820878457856 2.6239 0.9945 3023870 ChemDiv3_003886 C(Cc1c[nH]c2ccccc12)NCc3cccc4ccccc34 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 A15 compound treatment -0.04 -0.0183 -0.04 0.227 0.238 0.65 0.344 0.36415785764623 0.750213496560172 0.7851 0.7887 1549146 ChemDiv3_003887 Clc1ccc(SCC(=O)Nc2ccc(cc2)c3nc4ncccc4o3)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 A16 compound treatment 0.44 0.462 1.09 0.45 0.461 1.27 -0.233 -0.21284214235377 -0.438483049254157 1.1045 0.6405 3023871 ChemDiv3_003888 CCCN(CCC)C1=C(N(CC(=O)N)S(=O)(=O)c2ccccc12)C(=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 A17 compound treatment 0.158 0.18 0.42 0.05 0.0605 0.17 0.2 0.22015785764623 0.453554393272021 0.6019 0.9377 1118860 ChemDiv3_003889 CCN(CC)CCC(=O)N1N=C(CC1c2ccc(OC)cc2)c3ccc(C)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 A18 compound treatment 0.85 0.872 2.05 0.667 0.678 1.86 0.163 0.18315785764623 0.37732948478826 2.4766 0.886 1173412 ChemDiv3_003890 Cc1cc(C)cc(Oc2coc3cc(OCC(=O)NCc4ccccc4)ccc3c2=O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 A19 compound treatment 0.167 0.189 0.44 0.333 0.344 0.94 0.222 0.24215785764623 0.498877311829933 1.0893 0.9421 1387978 ChemDiv3_003891 CN(C)C1CS(=O)(=O)CC1N(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 A20 compound treatment 0.36 0.382 0.9 0.381 0.392 1.08 0.129 0.14915785764623 0.307284974289669 1.3169 0.918 1867723 ChemDiv3_003892 COc1ccccc1COc2ccc3c4CCCCCc4c(=O)oc3c2C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 A21 compound treatment 0.826 0.848 1.99 1.05 1.06 2.85 0.971 0.99115785764623 2.04191667546067 3.9732 0.9858 1361724 ChemDiv3_003893 O=C(NCc1ccccc1)NC2CCS(=O)(=O)C2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 A22 compound treatment 1.435 1.46 2.84 1.333 1.34 3.19 1.71 1.73015785764623 2.66623903133928 5.0174 0.9972 1233165 ChemDiv3_003894 Cc1oc(cc1COc2ccc3c(C)c(Cc4ccccc4)c(=O)oc3c2C)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 A23 mock treatment -0.087 -0.0653 -0.15 -0.048 -0.0375 -0.1 0.0 0.0201578576462297 0.0415278609273661 -0.1242 -0.655 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 A24 mock treatment 0.143 0.165 0.39 0.045 0.0555 0.15 -0.111 -0.0908421423537703 -0.187146864523917 0.2037 0.4463 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 B01 compound treatment 0.9 0.922 2.17 0.261 0.272 0.75 0.464 0.48415785764623 0.997429415966965 2.2584 0.9032 3119099 ChemDiv3_003895 CN(/N=C/c1ccccc1)C2=NS(=O)(=O)c3ccccc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 B02 compound treatment -0.16 -0.138 -0.33 0.182 0.193 0.53 0.067 0.0871578576462297 0.179556749262825 0.2212 0.3421 3119100 ChemDiv3_003896 COC(=O)C1=C(C)N/C(=C/c2cc(C)n(c2C)c3ccc(OC)c(Cl)c3)/C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 B03 compound treatment 0.0 0.0217 0.05 0.28 0.291 0.8 0.212 0.23215785764623 0.4782759852127 0.7665 0.8224 3023872 ChemDiv3_003897 COc1cccc(C=C2C(=O)c3ccccc3C2=O)c1OC(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 B04 compound treatment 0.4 0.422 0.99 0.227 0.238 0.65 0.043 0.0631578576462297 0.130113565381467 1.0247 0.8578 3023873 ChemDiv3_003898 Cc1ccc(cc1)c2c[n+]([O-])c3CCCc3[n+]2[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 B05 compound treatment 0.375 0.397 0.93 0.55 0.561 1.54 0.067 0.0871578576462297 0.179556749262825 1.5317 0.8463 3119101 ChemDiv3_003899 O=c1[nH]c2ccccc2n1CCCSc3nc4ccccc4[nH]3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 B06 compound treatment 0.478 0.5 1.18 0.25 0.261 0.72 0.147 0.16715785764623 0.344367362200687 1.2908 0.9098 1401658 ChemDiv3_003900 CCOC(=O)c1c(oc2ccc(OCC(=O)OC)cc12)C(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 B07 compound treatment 0.522 0.544 1.28 0.368 0.379 1.04 0.37 0.39015785764623 0.803776945764978 1.803 0.9831 1210771 ChemDiv3_003901 CC(C)Cn1c(=O)c2cc3c(=O)n(CC(C)C)c(=O)c3c(C(=O)c4ccc(Cl)cc4)c2c1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 B08 compound treatment 0.292 0.314 0.74 0.025 0.0355 0.1 0.29 0.31015785764623 0.638966332827116 0.8513 0.8678 1511593 ChemDiv3_003902 CC1CCN(CC1)S(=O)(=O)c2ccc(NC(=O)c3ccc(cc3)C(C)(C)C)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 B09 compound treatment 0.826 0.848 1.99 0.826 0.837 2.3 1.03 1.05015785764623 2.13277084077272 3.7097 0.9983 1487762 ChemDiv3_003903 O=S(=O)(NCCC1(CC2CC3CC(C2)C1)C3)c4cccc5nsnc45 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 B10 compound treatment 1.81 1.83 3.11 1.476 1.49 3.33 2.133 2.15315785764623 2.89039023148645 5.3892 0.9983 3023874 ChemDiv3_003904 COc1cc(/C=C\2/C(=N)N3C=CSC3=NC2=O)cc(OC)c1OCCOc4ccc(C)c(C)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 B11 compound treatment 0.818 0.84 1.98 0.722 0.733 2.01 0.691 0.71115785764623 1.46507953017815 3.1484 0.9907 3119102 ChemDiv3_003905 CN(C)/C=N/c1c(C#N)cnn1c2ncnc3sc4CCCc4c23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 B12 compound treatment 0.556 0.578 1.36 0.4 0.411 1.13 0.961 0.98115785764623 2.02131534884343 2.6029 0.9697 3023875 ChemDiv3_003906 COc1ccc2N3C(=NC(=O)C(Cc4ccccc4)C3=O)Sc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 B13 compound treatment 0.793 0.815 1.92 0.143 0.154 0.42 0.643 0.66315785764623 1.36619316241543 2.1388 0.8945 1072961 ChemDiv3_003907 O=c1n(Cc2ccccc2)nc(c3ccccc3)c4ccccc14 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 B14 compound treatment 0.52 0.542 1.27 0.391 0.402 1.1 0.897 0.91715785764623 1.88946685849314 2.4636 0.973 1739914 ChemDiv3_003908 Clc1ccc(cc1)S(=O)(=O)Nc2nc3ccccc3nc2NCCc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 B15 compound treatment 0.222 0.244 0.57 0.5 0.511 1.4 0.258 0.27815785764623 0.573042087651971 1.4717 0.9084 3023876 ChemDiv3_003909 C(Sc1nc2ccccc2[nH]1)/C=C/c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 B16 compound treatment 0.323 0.345 0.81 0.524 0.535 1.47 0.567 0.58715785764623 1.20962308012446 2.0145 0.974 1325550 ChemDiv3_003910 NC1=C(C#N)C(c2sc3ccccc3c2O1)c4ccccc4OC(=O)c5ccccc5Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 B17 compound treatment 0.08 0.102 0.24 0.15 0.161 0.44 -0.112 -0.0918421423537703 -0.189206997185641 0.2835 0.5287 3023877 ChemDiv3_003911 CC(C)OC(=O)C1=c2s/c(=C\c3cccnc3)/c(=O)n2C(=C(C#N)C1c4cccnc4)N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 B18 compound treatment 0.391 0.413 0.97 0.4 0.411 1.13 0.63 0.65015785764623 1.33941143781303 1.9851 0.9914 3119103 ChemDiv3_003912 COc1ccc(CN2C(=O)CC(Cc3ccc(C)cc3)C2=O)cc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 B19 compound treatment 1.826 1.85 3.12 1.2 1.21 3.04 1.967 1.98715785764623 2.8092836021557 5.1784 0.999 1408601 ChemDiv3_003913 COc1ccc(CCNc2ncnc3sc4CCCCc4c23)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 B20 compound treatment -1.167 -1.15 -2.69 -0.84 -0.829 -2.28 0.0 0.0201578576462297 0.0415278609273661 -2.8475 -0.8068 3023878 ChemDiv3_003914 N=C1NC(=O)/C(=C\c2cc3ccccc3nc2N4CCCCC4)/S1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 B21 compound treatment 0.957 0.979 2.3 0.619 0.63 1.73 0.326 0.34615785764623 0.713131108649154 2.7396 0.9235 1543973 ChemDiv3_003915 COc1ccc2CNCCc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 B22 compound treatment 1.455 1.48 2.86 1.091 1.1 2.9 1.7 1.72015785764623 2.66017842748037 4.8588 0.9993 3119104 ChemDiv3_003916 CC1CCN(CN2CC(COc3ccccc3C)OC2=O)CC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 B23 mock treatment -0.13 -0.108 -0.25 -0.15 -0.139 -0.38 -0.309 -0.28884214235377 -0.595053131545126 -0.7119 -0.9464 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 B24 mock treatment 0.069 0.0907 0.21 0.08 0.0905 0.25 0.231 0.25115785764623 0.517418505785442 0.5655 0.9233 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 C01 compound treatment 0.178 0.2 0.47 -0.192 -0.181 -0.5 0.067 0.0871578576462297 0.179556749262825 0.087 0.1228 3119105 ChemDiv3_003917 COC(=O)C1=CN(C=C(C1c2ccsc2)C(=O)OC)c3cccc(c3)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 C02 compound treatment 0.32 0.342 0.8 0.375 0.386 1.06 0.083 0.10315785764623 0.212518871850398 1.1984 0.8899 3023910 ChemDiv3_003918 Cn1c(=O)n(C)c2cc(/C=C/3\C(=O)NC(=S)N(CC=C)C3=O)ccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 C03 compound treatment -0.269 -0.247 -0.58 -0.32 -0.309 -0.85 -0.121 -0.10084214235377 -0.20774819114115 -0.9468 -0.9008 3119106 ChemDiv3_003919 CSC1=N/C(=C\c2ccccc2C)/C(=O)S1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 C04 compound treatment 0.28 0.302 0.71 0.231 0.242 0.66 0.462 0.48215785764623 0.993309150643519 1.3664 0.9834 3119107 ChemDiv3_003920 COc1ccc(CCCc2nnc(SCC(=O)Nc3cc(F)ccc3C)o2)cc1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 C05 compound treatment 0.261 0.283 0.66 0.238 0.249 0.68 -0.097 -0.0768421423537703 -0.158305007259792 0.6868 0.7108 3023911 ChemDiv3_003921 C=CCN1C(=O)/C(=C/2\S/C(=N\c3ccccc3)/N(C2=O)c4ccccc4)/c5ccccc15 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 C06 compound treatment 0.182 0.204 0.48 0.077 0.0875 0.24 0.533 0.55315785764623 1.13957856962587 1.0734 0.8523 1871099 ChemDiv3_003922 Cc1cccc(c1)N2C(=O)CC(Sc3nccc(C)n3)C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 C07 compound treatment -0.64 -0.618 -1.45 -0.333 -0.322 -0.89 -0.459 -0.43884214235377 -0.904073030803617 -1.8733 -0.9715 3023912 ChemDiv3_003923 CSC1=N/C(=C\C=C\c2cccs2)/C(=O)S1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 C08 compound treatment 0.286 0.308 0.72 0.375 0.386 1.06 0.027 0.0471578576462297 0.0971514427938945 1.0856 0.8437 1871152 ChemDiv3_003924 O=C(Cc1cccs1)N2c3ccccc3Sc4ccccc24 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 C09 compound treatment -0.621 -0.599 -1.41 -0.571 -0.56 -1.54 -0.514 -0.49384214235377 -1.0173803271984 -2.2905 -0.9862 3023913 ChemDiv3_003925 CCSC1=N/C(=C\c2ccc(C)s2)/C(=O)S1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 C10 compound treatment -0.12 -0.0983 -0.23 -0.08 -0.0695 -0.19 0.088 0.10815785764623 0.222819535159014 -0.1151 -0.3081 3119108 ChemDiv3_003926 CCCN1C(=O)/C(=C/c2ccc(o2)c3ccc(Cl)cc3)/C(=C(C#N)C1=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 C11 compound treatment 0.935 0.957 2.25 0.72 0.731 2.01 1.071 1.09115785764623 2.17394461462707 3.7134 0.9989 3023914 ChemDiv3_003927 N=c1[cH-][n+](CCc2ccccc2)no1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 C12 compound treatment 1.939 1.96 3.19 2.12 2.13 3.83 2.805 2.82515785764623 3.15318605201237 5.8755 0.9959 1216628 ChemDiv3_003928 CCOc1cc(CN2CCN(CC2)C(=O)COc3ccc(C)cc3)ccc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 C13 compound treatment 1.39 1.41 2.8 0.593 0.604 1.66 0.968 0.98815785764623 2.0357362774755 3.7495 0.9768 3023915 ChemDiv3_003929 COc1ccc(cc1)c2nnc(Nc3cccc(c3)C(F)(F)F)c4ccccc24 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 C14 compound treatment 1.0 1.02 2.4 1.0 1.01 2.78 1.757 1.77715785764623 2.69419145023721 4.5462 0.9981 3119109 ChemDiv3_003930 COc1cccc(CNCCc2c[nH]c3ccccc23)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 C15 compound treatment -1.192 -1.17 -2.75 -1.222 -1.21 -3.33 -0.795 -0.77484214235377 -1.59627760514264 -4.433 -0.9626 1485768 ChemDiv3_003931 CCC(=O)NC(c1ccco1)c2cc(Cl)c3cccnc3c2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 C16 compound treatment 0.44 0.462 1.09 1.115 1.13 2.93 0.296 0.31615785764623 0.651327128797455 2.6954 0.8441 1522564 ChemDiv3_003932 Cc1nc(NCCN2CCOCC2)c3sc4nc5CC(C)(C)OCc5cc4c3n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 C17 compound treatment 0.636 0.658 1.55 0.429 0.44 1.21 0.519 0.53915785764623 1.11073671236175 2.2318 0.9896 3119239 ChemDiv3_003933 COc1ccc(cc1)C2CC(=NN2C(=O)CCN3CCOCC3)c4ccc(Br)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 C18 compound treatment 0.135 0.157 0.37 -0.08 -0.0695 -0.19 0.0 0.0201578576462297 0.0415278609273661 0.1266 0.3034 1139781 ChemDiv3_003934 CC(C)COC(=O)c1ccc2NC(C3CC=CC3c2c1)c4ccc(Cl)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 C19 compound treatment 1.222 1.24 2.64 0.81 0.821 2.25 0.813 0.83315785764623 1.71641571490839 3.8198 0.9854 1505314 ChemDiv3_003935 O=S1(=O)CCC(C1)N2C(=S)SC3CS(=O)(=O)C=C32 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 C20 compound treatment 0.346 0.368 0.86 0.13 0.141 0.39 0.485 0.50515785764623 1.04069220186315 1.3232 0.9403 1867708 ChemDiv3_003936 COc1cc(COc2ccc3c4CCCc4c(=O)oc3c2)cc(OC)c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 C21 compound treatment 0.0 0.0217 0.05 0.048 0.0585 0.16 0.152 0.17215785764623 0.354668025509304 0.3271 0.8327 1172275 ChemDiv3_003937 CC1(CCS(=O)(=O)C1)NC(=S)Nc2ccc(O)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 C22 compound treatment 0.32 0.342 0.8 0.043 0.0535 0.15 0.083 0.10315785764623 0.212518871850398 0.6717 0.7956 1132860 ChemDiv3_003938 CN(C)C(=O)COc1cc2oc(=O)c3CCCc3c2cc1Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 C23 mock treatment -0.037 -0.0153 -0.04 -0.12 -0.109 -0.3 0.024 0.0441578576462297 0.0909710448087246 -0.142 -0.4488 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 C24 mock treatment -0.27 -0.248 -0.58 0.0 0.0105 0.03 -0.07 -0.0498421423537703 -0.102681425393263 -0.3799 -0.6396 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 D01 compound treatment 0.852 0.874 2.06 0.44 0.451 1.24 0.205 0.22515785764623 0.463855056580637 2.1691 0.8876 3023916 ChemDiv3_003939 O=S1(=O)N=C(N(CCC#N)/N=C/c2ccccc2)c3ccccc31 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 D02 compound treatment -0.083 -0.0613 -0.14 -0.16 -0.149 -0.41 -0.382 -0.36184214235377 -0.745442815850925 -0.7508 -0.8698 3119240 ChemDiv3_003940 COC(=O)C/1=C(C)NC(=O)\C1=C\c2ccc(CNS(=O)(=O)c3ccc(Cl)cc3)o2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 D03 compound treatment 0.071 0.0927 0.22 0.516 0.527 1.45 0.024 0.0441578576462297 0.0909710448087246 1.0137 0.6915 3023917 ChemDiv3_003941 CCC(C)N1C(=O)S/C(=C/c2ccc3n(C)c(=O)n(C)c3c2)/C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 D04 compound treatment 0.043 0.0647 0.15 -0.035 -0.0245 -0.07 1.24 1.26015785764623 2.32898539674557 1.3937 0.5969 3119241 ChemDiv3_003942 [O-][n+]1cc(c2ccc(F)cc2)[n+]([O-])c3CCCc31 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 D05 compound treatment 0.409 0.431 1.01 0.32 0.331 0.91 0.057 0.0771578576462297 0.158955422645593 1.2011 0.8768 3119242 ChemDiv3_003943 CCC(Sc1nnnn1c2ccccc2)C(=O)Nc3sc4CCCCc4c3C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 D06 compound treatment 0.357 0.379 0.89 0.136 0.147 0.4 -0.043 -0.0228421423537703 -0.0470578435267347 0.7196 0.7353 3023918 ChemDiv3_003944 CCCCc1c(O)nc(SCC(=O)N2CCCCC2)[nH]c1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 D07 compound treatment 0.483 0.505 1.19 0.114 0.125 0.34 0.733 0.75315785764623 1.55160510197053 1.7788 0.8968 3119243 ChemDiv3_003945 COc1ccccc1CC(=O)Nc2ccc(cc2)c3nc4ccccc4[nH]3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 D08 compound treatment 0.571 0.593 1.39 0.4 0.411 1.13 0.5 0.52015785764623 1.071594191789 2.0749 0.9932 3023919 ChemDiv3_003946 OC(Cn1c2ccccc2c3ccccc13)C[n+]4cccc5cccc(O)c45 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 D09 compound treatment 0.708 0.73 1.72 0.321 0.332 0.91 0.171 0.19115785764623 0.393810546082046 1.7443 0.8798 3119244 ChemDiv3_003947 Nc1nc(SCC(=O)NCc2ccco2)c(C#N)cc1C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 D10 compound treatment 0.053 0.0747 0.18 1.038 1.05 2.83 0.932 0.95215785764623 1.96157150165346 2.8676 0.8318 3119245 ChemDiv3_003948 COc1ccccc1N(C(=O)NCc2ccccc2)C3=NCC(C)S3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 D11 compound treatment 0.933 0.955 2.25 0.645 0.656 1.8 1.353 1.37315785764623 2.42122897612454 3.7345 0.9928 1494926 ChemDiv3_003949 Cc1ccc(cc1)c2nnc(n3cnc4cc(C)c(C)cc34)c5ccccc25 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 D12 compound treatment 0.286 0.308 0.72 0.056 0.0665 0.18 -0.105 -0.0848421423537703 -0.174786068553578 0.4225 0.5511 1647264 ChemDiv3_003950 CCc1nc2oc(C(=O)c3ccccc3)c(N)c2c4CC(C)(C)OCc14 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 D13 compound treatment 0.172 0.194 0.46 0.28 0.291 0.8 0.115 0.13515785764623 0.278443117025543 0.8847 0.9212 1516394 ChemDiv3_003951 Cc1nc(Oc2ccc(NC(=O)c3ccccc3)cc2)c4c5CCCc5sc4n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 D14 compound treatment 0.303 0.325 0.76 0.667 0.678 1.86 0.524 0.54415785764623 1.12103737567036 2.163 0.939 1736266 ChemDiv3_003952 CCc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c4ccc(C)cc4)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 D15 compound treatment 0.333 0.355 0.83 0.76 0.771 2.12 0.22 0.24015785764623 0.494757046506486 1.9897 0.8544 1623664 ChemDiv3_003953 C(N1CCc2ccccc2C1)n3cnc4ccccc34 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 D16 compound treatment 0.48 0.502 1.18 0.143 0.154 0.42 0.192 0.21215785764623 0.437073331978235 1.1773 0.887 1684726 ChemDiv3_003954 COc1ccccc1NC(=O)COc2ccc3oc4CCCCc4c3c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 D17 compound treatment 0.24 0.262 0.62 0.25 0.261 0.72 0.026 0.0461578576462297 0.0950913101321712 0.8236 0.8679 1574911 ChemDiv3_003955 NC1=C(C#N)C2(C(=O)N(CC=C)c3ccccc32)c4c(O1)c5ccccc5oc4=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 D18 compound treatment 0.36 0.382 0.9 0.4 0.411 1.13 0.303 0.32315785764623 0.665748057429518 1.554 0.9786 1249386 ChemDiv3_003956 O=C1CC(Cc2ccccc2)C(=O)N1c3nccs3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 D19 compound treatment 0.133 0.155 0.36 0.194 0.205 0.56 0.207 0.22715785764623 0.467975321904084 0.8047 0.9852 1153670 ChemDiv3_003957 Cc1sc2nc3c4ccccc4c(NCC5CCCO5)nn3c(=O)c2c1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 D20 compound treatment 0.069 0.0907 0.21 -0.125 -0.114 -0.31 0.625 0.64515785764623 1.32911077450441 0.7089 0.5128 3119246 ChemDiv3_003958 CC(=O)N1C(=N)S/C(=C/c2cc3ccccc3nc2Sc4ccccc4)/C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 D21 compound treatment 0.56 0.582 1.37 0.591 0.602 1.65 0.656 0.67615785764623 1.39297488701783 2.5485 0.9962 1736305 ChemDiv3_003959 CC(C)COc1ccc2c3CCCCc3c(=O)oc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 D22 compound treatment 1.1 1.12 2.52 0.5 0.511 1.4 -0.087 -0.0668421423537703 -0.137703680642559 2.1842 0.7569 3023957 ChemDiv3_003960 CC1CCN(CN2CC(Cn3c4ccccc4c5ccccc35)OC2=O)CC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 D23 mock treatment -0.355 -0.333 -0.78 -0.458 -0.447 -1.23 -0.109 -0.0888421423537703 -0.183026599200471 -1.2683 -0.8629 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 D24 mock treatment -0.27 -0.248 -0.58 0.031 0.0415 0.11 -0.024 -0.0038421423537703 -0.00791532295399254 -0.276 -0.4636 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 E01 compound treatment -0.133 -0.111 -0.26 -0.185 -0.174 -0.48 0.03 0.0501578576462297 0.103331840779064 -0.3683 -0.6625 3119247 ChemDiv3_003961 COC(=O)CN1C=C(C(C(=C1)C(=O)OC)c2ccc(O)cc2)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 E02 compound treatment -0.321 -0.299 -0.7 -0.385 -0.374 -1.03 0.644 0.66415785764623 1.36825329507715 -0.2106 -0.1138 3119248 ChemDiv3_003962 CCC(C)n1cc(/C=C/2\C(=O)NC(=S)N(CC=C)C2=O)c3ccccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 E03 compound treatment 0.63 0.652 1.53 0.52 0.531 1.46 0.243 0.26315785764623 0.542140097726122 2.0397 0.934 3023958 ChemDiv3_003963 O=C/1N=C(S\C1=C/c2cccs2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 E04 compound treatment 0.517 0.539 1.27 0.364 0.375 1.03 -0.074 -0.0538421423537703 -0.110921956040156 1.2617 0.7711 3023959 ChemDiv3_003964 O=C(CSc1nnc(COc2ccccc2)o1)NCc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 E05 compound treatment 0.15 0.172 0.4 -0.05 -0.0395 -0.11 -0.129 -0.10884214235377 -0.224229252434936 0.0411 0.0866 3119249 ChemDiv3_003965 CN/1C(=N)NC(=O)\C1=C\c2cccnc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 E06 compound treatment 0.65 0.672 1.58 0.389 0.4 1.1 0.52 0.54015785764623 1.11279684502347 2.1886 0.9847 1871115 ChemDiv3_003966 CC(C)(CO)NC(=O)c1sc2ccccc2c1Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 E07 compound treatment -0.25 -0.228 -0.54 -0.273 -0.262 -0.72 0.107 0.12715785764623 0.261962055731756 -0.5753 -0.6142 3023960 ChemDiv3_003967 C(Sc1nnc-2c(OC(Nc3ccccc32)/C=C/c4ccco4)n1)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 E08 compound treatment 0.542 0.564 1.33 0.591 0.602 1.65 0.676 0.69615785764623 1.4341775402523 2.5479 0.9958 3119250 ChemDiv3_003968 Cc1ccc(SCc2cc(O)nc(SCC(=O)n3c4ccccc4c5ccccc35)n2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 E09 compound treatment -0.045 -0.0233 -0.05 0.0 0.0105 0.03 -0.068 -0.0478421423537703 -0.0985611600698166 -0.0719 -0.6171 3023961 ChemDiv3_003969 CCSC1=N/C(=C\c2cccc(F)c2)/C(=O)S1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 E10 compound treatment 0.792 0.814 1.91 0.95 0.961 2.64 1.387 1.40715785764623 2.44742136944009 4.0419 0.9915 1156555 ChemDiv3_003970 CC1CCN(CC1)C(=O)CNS(=O)(=O)c2ccc(C)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 E11 compound treatment 0.636 0.658 1.55 1.0 1.01 2.78 1.138 1.15815785764623 2.23809808428524 3.7885 0.9745 1664682 ChemDiv3_003971 Cc1n[nH]c(C)c1N2C(=O)c3cccc4c(N)ccc(C2=O)c34 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 E12 compound treatment 2.333 2.35 3.4 2.182 2.19 3.87 3.225 3.24515785764623 3.27924779215522 6.0914 0.9974 1473240 ChemDiv3_003972 O=C(N1CCN(Cc2cccnc2)CC1)c3ccco3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 E13 compound treatment 0.6 0.622 1.46 0.28 0.291 0.8 0.656 0.67615785764623 1.39297488701783 2.1095 0.9713 3119251 ChemDiv3_003973 CNS(=O)(=O)c1cc(ccc1C)c2nnc(Nc3ccc4OCOc4c3)c5ccccc25 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 E14 compound treatment 0.667 0.689 1.62 0.481 0.492 1.35 0.676 0.69615785764623 1.4341775402523 2.5431 0.9971 1668191 ChemDiv3_003974 CCOc1ccc(CN(CCc2ccc3OCOc3c2)Cc4ccccc4)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 E15 compound treatment 0.259 0.281 0.66 0.391 0.402 1.1 -0.026 -0.0058421423537703 -0.0120355882774391 1.0112 0.7864 1243341 ChemDiv3_003975 COc1ccc2cc(C3CC(=NN3C(=O)c4ccco4)c5ccc(OC)c(OC)c5)c(Cl)nc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 E16 compound treatment -0.067 -0.0453 -0.11 0.045 0.0555 0.15 0.068 0.0881578576462297 0.181616881924549 0.1314 0.5051 3023962 ChemDiv3_003976 Fc1ccc(Nc2nc3ccccc3nc2Nc4ccc(F)cc4)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 E17 compound treatment 0.429 0.451 1.06 0.5 0.511 1.4 -0.138 -0.11784214235377 -0.242770446390446 1.2818 0.7221 1173393 ChemDiv3_003977 CC(C)N(C(=O)Cn1c2ccccc2c3nc4ccccc4nc13)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 E18 compound treatment 0.333 0.355 0.83 0.421 0.432 1.19 0.069 0.0891578576462297 0.183677014586272 1.2723 0.8706 3023963 ChemDiv3_003978 OC(C#CCN1CCOCC1)c2cccs2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 E19 compound treatment 0.12 0.142 0.33 0.13 0.141 0.39 0.038 0.0581578576462297 0.11981290207285 0.4845 0.9247 3119252 ChemDiv3_003979 CCN(CC)C(=S)SC1=CCS(=O)(=O)C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 E20 compound treatment 0.56 0.582 1.37 0.273 0.284 0.78 0.367 0.38715785764623 0.797596547779808 1.7003 0.9633 1158512 ChemDiv3_003980 COc1ccc2c(c1)c(=O)oc3cc(OC(C)C)ccc32 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 E21 compound treatment 0.625 0.647 1.52 0.81 0.821 2.25 1.179 1.19915785764623 2.27556759667254 3.4938 0.9852 3119253 ChemDiv3_003981 CC12CS(=O)(=O)CC2SC(=S)N1Cc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 E22 compound treatment 0.458 0.48 1.13 0.35 0.361 0.99 0.621 0.64115785764623 1.32087024385752 1.986 0.9931 1357925 ChemDiv3_003982 CN(C)C(=O)COc1cc(C)cc2oc(=O)c3CCCCc3c12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 E23 mock treatment -0.043 -0.0213 -0.05 0.136 0.147 0.4 0.031 0.0511578576462297 0.105391973440788 0.2643 0.6305 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 E24 mock treatment 0.091 0.113 0.27 -0.12 -0.109 -0.3 -0.306 -0.28584214235377 -0.588872733559956 -0.3606 -0.5062 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 F01 compound treatment 0.4 0.422 0.99 0.091 0.102 0.28 0.138 0.15815785764623 0.325826168245178 0.9219 0.853 3023964 ChemDiv3_003983 CN1C(=O)/C(=C/c2ccc(o2)c3ccc(Cl)cc3)/C(=C(C#N)C1=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 F02 compound treatment 0.615 0.637 1.5 0.435 0.446 1.22 0.781 0.80115785764623 1.65049146973324 2.5244 0.9928 3119382 ChemDiv3_003984 O=C(NC1=NCCS1)c2cc3ccccc3o2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 F03 compound treatment -0.077 -0.0553 -0.13 0.087 0.0975 0.27 0.103 0.12315785764623 0.253721525084863 0.2261 0.5776 1627858 ChemDiv3_003985 CN(C)c1ccc2nc3C(=O)c4ccccc4C(=O)c3nc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 F04 compound treatment 0.567 0.589 1.38 0.364 0.375 1.03 0.607 0.62715785764623 1.29202838659339 2.1396 0.9926 3119383 ChemDiv3_003986 CC1=[N+]([O-])C(C)(C)[N+](=C1c2ccc(C)cc2)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 F05 compound treatment 0.636 0.658 1.55 0.4 0.411 1.13 0.241 0.26115785764623 0.538019832402675 1.8551 0.9328 3119384 ChemDiv3_003987 COC(=O)c1ccc(NC(=O)CC2Sc3ccc(cc3NC2=O)C(F)(F)F)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 F06 compound treatment 0.359 0.381 0.9 0.55 0.561 1.54 0.846 0.86615785764623 1.78440009274526 2.4365 0.9663 3023965 ChemDiv3_003988 CC(C)Cc1c(O)nc(SCC(=O)NC(C)(C)C)[nH]c1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 F07 compound treatment 0.667 0.689 1.62 0.579 0.59 1.62 0.692 0.71215785764623 1.46713966283987 2.7176 0.9989 3119385 ChemDiv3_003989 Cc1ccccc1OCC(=O)Nc2cccc(c2)c3nnc(o3)c4ccco4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 F08 compound treatment -0.038 -0.0163 -0.04 0.0 0.0105 0.03 0.0 0.0201578576462297 0.0415278609273661 0.0185 0.291 3023966 ChemDiv3_003990 COC(=O)c1c(C)c(=O)[nH]c2ccccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 F09 compound treatment 0.552 0.574 1.35 0.762 0.773 2.12 0.409 0.42915785764623 0.884122119572185 2.5152 0.9433 1509397 ChemDiv3_003991 Fc1ccc(cc1)C(=O)Nc2ncnc3sc4CCCCCc4c23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 F10 compound treatment 0.682 0.704 1.66 -0.105 -0.0945 -0.26 0.441 0.46115785764623 0.95004636474733 1.3544 0.7031 3023967 ChemDiv3_003992 FC(F)(F)C1(N=C(OC(=N1)c2ccccc2)N3CCCCC3)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 F11 compound treatment 0.136 0.158 0.37 0.5 0.511 1.4 0.6 0.62015785764623 1.27760745796133 1.7617 0.9112 1229183 ChemDiv3_003993 Cc1sc2nc3c4ccccc4c(NCCO)nn3c(=O)c2c1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 F12 compound treatment 0.367 0.389 0.91 0.48 0.491 1.35 0.792 0.81215785764623 1.6731529290122 2.2721 0.9731 1299234 ChemDiv3_003994 COC(=O)c1c(N)n(CCc2ccccc2)c3nc4ccccc4nc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 F13 compound treatment 0.367 0.389 0.91 0.273 0.284 0.78 0.414 0.43415785764623 0.894422782880802 1.4941 0.9976 1319064 ChemDiv3_003995 Cc1ccc(Oc2nnc(c3cccs3)c4ccccc24)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 F14 compound treatment 0.333 0.355 0.83 0.261 0.272 0.75 0.161 0.18115785764623 0.373209219464813 1.1279 0.956 3119386 ChemDiv3_003996 Cc1cccc(N/C=C\2/C(=O)N(C(=O)c3ccccc23)c4ccccc4)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 F15 compound treatment 0.269 0.291 0.68 0.727 0.738 2.03 -0.233 -0.21284214235377 -0.438483049254157 1.3117 0.6008 3023968 ChemDiv3_003997 Cn1nc(CC(=O)Nc2nc(cs2)c3ccccc3)c4ccccc4c1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 F16 compound treatment -0.667 -0.645 -1.52 -0.524 -0.513 -1.41 -0.37 -0.34984214235377 -0.720721223910246 -2.1072 -0.9603 3119387 ChemDiv3_003998 COc1ccc(/N=C/c2c(O)ccc3oc4CCCCc4c23)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 F17 compound treatment 0.364 0.386 0.91 0.667 0.678 1.86 0.517 0.53715785764623 1.1066164470383 2.2376 0.9529 1229320 ChemDiv3_003999 CCOC(=O)CN1C(=O)C2(C(=C(N)OC3=C2C(=O)CC(C)(C)C3)C(=O)OCC)c4ccccc14 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 F18 compound treatment 0.103 0.125 0.29 0.0 0.0105 0.03 0.44 0.46015785764623 0.947986232085607 0.7334 0.7387 1796400 ChemDiv3_004000 COc1ccc(CCn2cnc3sc4CCCCc4c3c2=N)cc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 F19 compound treatment -0.091 -0.0693 -0.16 -0.2 -0.189 -0.52 0.0 0.0201578576462297 0.0415278609273661 -0.3708 -0.6777 1598055 ChemDiv3_004001 Cc1cc(C(=O)CSc2nnc3cc(C)c4ccccc4n23)c(C)n1Cc5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 F20 compound treatment -0.115 -0.0933 -0.22 0.125 0.136 0.37 0.0 0.0201578576462297 0.0415278609273661 0.1122 0.2584 3024019 ChemDiv3_004002 CC(=O)N1C(=N)S/C(=C/c2cc3ccc(C)cc3nc2O)/C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 F21 compound treatment 0.786 0.808 1.9 0.565 0.576 1.58 0.657 0.67715785764623 1.39503501967956 2.8154 0.9919 1409929 ChemDiv3_004003 Cn1nc(C(=O)O)c2ccccc2c1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 F22 compound treatment 1.524 1.55 2.91 1.263 1.27 3.11 1.25 1.27015785764623 2.33748938448465 4.8248 0.9932 1387840 ChemDiv3_004004 CCOC(=O)Cc1c(C)nc(Cc2ccc(OC(C)C)cc2)nc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 F23 mock treatment -0.115 -0.0933 -0.22 0.0 0.0105 0.03 -0.024 -0.0038421423537703 -0.00791532295399254 -0.1146 -0.5172 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 F24 mock treatment -0.034 -0.0123 -0.03 0.0 0.0105 0.03 -0.041 -0.0208421423537703 -0.0429375782032882 -0.0248 -0.4181 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 G01 compound treatment -0.026 -0.00435 -0.01 0.12 0.131 0.36 -0.219 -0.19884214235377 -0.409641191990031 -0.0353 -0.0648 3119388 ChemDiv3_004005 COC(=O)C1=CN(C=C(C1c2ccccc2)C(=O)OC)C3CC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 G02 compound treatment -0.333 -0.311 -0.73 -0.423 -0.412 -1.13 -0.704 -0.68384214235377 -1.40880553292582 -1.8906 -0.9691 3024021 ChemDiv3_004006 Cc1cc(/C=C/2\C(=O)NC(=S)N(CC=C)C2=O)c(C)n1c3ccccn3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 G03 compound treatment 0.375 0.397 0.93 0.36 0.371 1.02 0.575 0.59515785764623 1.22610414141825 1.8345 0.9933 3119389 ChemDiv3_004007 c1ccc2sc(nc2c1)c3cccc(n3)c4nc5ccccc5s4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 G04 compound treatment 0.417 0.439 1.03 0.455 0.466 1.28 0.276 0.29615785764623 0.61012447556299 1.6866 0.962 3119390 ChemDiv3_004008 COc1ccc(Cc2nnc(SCC(=O)Nc3ccc(OC)cc3)o2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 G05 compound treatment 0.394 0.416 0.98 0.667 0.678 1.86 0.343 0.36315785764623 0.748153363898449 2.0713 0.928 3024022 ChemDiv3_004009 COc1ccc(/C=C/C=N/n2c(SC)nnc2c3ccccc3)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 G06 compound treatment -1.156 -1.13 -2.67 -0.208 -0.197 -0.54 -0.276 -0.25584214235377 -0.527068753708258 -2.1582 -0.7781 1871125 ChemDiv3_004010 Cc1c(C)c2ccccc2n1C(=O)CSc3nc4ccccc4s3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 G07 compound treatment 0.074 0.0957 0.23 0.174 0.185 0.51 0.194 0.21415785764623 0.441193597301681 0.6774 0.9557 1673764 ChemDiv3_004011 CC(=O)N1C(Oc2nc(SCC=C)nnc2-c3ccccc13)c4ccc(o4)c5ccc(F)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 G08 compound treatment 0.467 0.489 1.15 0.48 0.491 1.35 0.269 0.28915785764623 0.595703546930927 1.7858 0.9555 3119391 ChemDiv3_004012 COc1ccc(NC(=O)C2CC(=O)N=C(Nc3ccccc3)S2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 G09 compound treatment 0.769 0.791 1.86 0.818 0.829 2.28 0.925 0.94515785764623 1.94715057302139 3.5125 0.9961 1613829 ChemDiv3_004013 CCSc1nnc(c(O)n1)c2ccccc2NC(=O)CC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 G10 compound treatment 0.68 0.702 1.65 0.542 0.553 1.52 0.641 0.66115785764623 1.36207289709199 2.6159 0.997 1558726 ChemDiv3_004014 CC(C)(C)NC(=O)N1c2ccccc2Sc3ccccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 G11 compound treatment 0.5 0.522 1.23 0.435 0.446 1.22 0.718 0.73815785764623 1.52070311204468 2.2933 0.9945 3119392 ChemDiv3_004015 Cc1nn(C)c(C)c1NC(=O)c2ccc(Cl)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 G12 compound treatment 2.419 2.44 3.44 2.043 2.05 3.78 2.413 2.43315785764623 3.01107676198913 5.9088 0.9958 1465103 ChemDiv3_004016 CCc1ccc(CN2CCN(Cc3cccc(OC)c3)CC2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 G13 compound treatment 1.282 1.3 2.7 0.72 0.731 2.01 0.938 0.95815785764623 1.9739322976238 3.8591 0.9888 3119393 ChemDiv3_004017 CCNS(=O)(=O)c1cc(ccc1C)c2nnc(Nc3ccc(F)cc3)c4ccccc24 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 G14 compound treatment 0.593 0.615 1.45 0.625 0.636 1.75 0.84 0.86015785764623 1.77203929677492 2.8661 0.996 1303056 ChemDiv3_004018 CC(C)(C)NC1=C(N(CC(=O)c2ccccc2)S(=O)(=O)c3ccccc13)C(=O)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 G15 compound treatment 0.333 0.355 0.83 0.227 0.238 0.65 0.268 0.28815785764623 0.593643414269204 1.2013 0.9893 1692964 ChemDiv3_004019 CCC(=O)N1N=C(CC1c2cc3cc(OC)ccc3nc2Cl)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 G16 compound treatment 0.167 0.189 0.44 0.417 0.428 1.17 0.429 0.44915785764623 0.925324772806651 1.4687 0.9415 1699942 ChemDiv3_004020 Brc1ccc(cc1)C2NC(=O)c3ccccc3O2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 G17 compound treatment 0.0 0.0217 0.05 0.095 0.106 0.29 -0.108 -0.0878421423537703 -0.180966466538748 0.0924 0.2673 3024023 ChemDiv3_004021 CC(=O)OC1CCS(=O)(=O)C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 G18 compound treatment 0.476 0.498 1.17 0.048 0.0585 0.16 0.387 0.40715785764623 0.838799201014273 1.2531 0.8647 3119394 ChemDiv3_004022 CCCc1n[nH]c2OC(=C(C#N)C(CCc3ccccc3)c12)N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 G19 compound treatment 0.156 0.178 0.42 0.087 0.0975 0.27 0.29 0.31015785764623 0.638966332827116 0.7649 0.9453 3024024 ChemDiv3_004023 CC1(CCS(=O)(=O)C1)NC(=S)NCC=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 G20 compound treatment 1.571 1.59 2.95 0.522 0.533 1.46 0.038 0.0581578576462297 0.11981290207285 2.6153 0.7944 1713974 ChemDiv3_004024 Oc1cc(OCC(=O)c2ccccc2)cc3oc(cc(=O)c13)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 G21 compound treatment 0.957 0.979 2.3 0.957 0.968 2.66 0.769 0.78915785764623 1.62576987779256 3.8028 0.9815 1338699 ChemDiv3_004025 CCCCN(C1CCS(=O)(=O)C1)C(=O)Nc2cccc3ccccc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 G22 compound treatment 0.296 0.318 0.75 0.6 0.611 1.68 0.514 0.53415785764623 1.10043604905313 2.0353 0.9507 1306939 ChemDiv3_004026 Cc1c(OC(=O)c2ccco2)ccc3c4CCCc4c(=O)oc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 G23 mock treatment -0.258 -0.236 -0.56 -0.04 -0.0295 -0.08 -0.211 -0.19084214235377 -0.393160130696245 -0.5947 -0.8673 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 G24 mock treatment -0.172 -0.15 -0.35 0.045 0.0555 0.15 -0.653 -0.63284214235377 -1.30373876717793 -0.8688 -0.6391 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 H01 compound treatment 0.786 0.808 1.9 0.593 0.604 1.66 0.815 0.83515785764623 1.72053598023183 3.0478 0.9983 3119395 ChemDiv3_004027 CC(C)N1C(=O)S/C(=C/c2ccc(Sc3nc4ccccc4[nH]3)o2)/C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 H02 compound treatment -0.154 -0.132 -0.31 -0.448 -0.437 -1.2 -0.239 -0.21884214235377 -0.450843845224497 -1.134 -0.8585 3024025 ChemDiv3_004028 Cc1c(c2ccco2)[n+]([O-])c(c(C)[n+]1[O-])c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 H03 compound treatment -0.08 -0.0583 -0.14 0.174 0.185 0.51 0.086 0.10615785764623 0.218699269835568 0.3398 0.5971 3119396 ChemDiv3_004029 C/C(=N\O)/CCc1oc2ccccc2c1c3ccc(C)o3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 H04 compound treatment 0.36 0.382 0.9 0.5 0.511 1.4 0.567 0.58715785764623 1.20962308012446 2.0267 0.9846 3024026 ChemDiv3_004030 CC1N(O)C(C)(C)[N+](=C1c2ccccc2)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 H05 compound treatment 0.333 0.355 0.83 0.652 0.663 1.82 0.611 0.63115785764623 1.30026891724029 2.2835 0.9564 3024027 ChemDiv3_004031 CC(=O)N/C(=C\c1cccs1)/C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 H06 compound treatment 0.217 0.239 0.56 0.304 0.315 0.86 0.194 0.21415785764623 0.441193597301681 1.0779 0.9614 3119397 ChemDiv3_004032 CCSc1nc(O)c(C(C)CC)c(=O)[nH]1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 H07 compound treatment 0.448 0.47 1.1 0.519 0.53 1.46 0.606 0.62615785764623 1.28996825393167 2.2227 0.9938 1130593 ChemDiv3_004033 O=C(Cc1ccccc1)Nc2cccc(c2)S(=O)(=O)c3cccc(NC(=O)Cc4ccccc4)c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 H08 compound treatment 0.966 0.988 2.32 0.5 0.511 1.4 0.839 0.85915785764623 1.76997916411319 3.1733 0.9793 3024028 ChemDiv3_004034 CCOC(=O)c1nn(c(C#N)c1NC(=O)c2nn(CC)cc2Br)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 H09 compound treatment 0.786 0.808 1.9 0.704 0.715 1.96 0.618 0.63815785764623 1.31468984587235 2.9895 0.986 1423488 ChemDiv3_004035 COc1cc2c(cc1NP(=O)(C)Oc3ccccc3)oc4ccccc42 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 H10 compound treatment -0.071 -0.0493 -0.12 0.286 0.297 0.81 -0.093 -0.0728421423537703 -0.150064476612898 0.3168 0.3786 3024029 ChemDiv3_004036 COc1ccc(Cl)cc1NC2=NCC(C)S2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 H11 compound treatment 0.724 0.746 1.75 0.625 0.636 1.75 0.361 0.38115785764623 0.785235751809468 2.4743 0.9529 1247540 ChemDiv3_004037 CC1CCN(CC1)c2nn3c(=O)c4c(C)c(C)sc4nc3c5ccccc25 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 H12 compound treatment 0.235 0.257 0.6 0.235 0.246 0.67 0.243 0.26315785764623 0.542140097726122 1.0511 0.996 1685422 ChemDiv3_004038 CCOC(=O)c1c(N)n(C2CCCCC2)c3nc4ccccc4nc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 H13 compound treatment 2.129 2.15 3.3 1.429 1.44 3.28 1.313 1.33315785764623 2.38951726157246 5.1814 0.99 1241398 ChemDiv3_004039 C1CCCN(CC1)c2nnc(c3cccs3)c4ccccc24 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 H14 compound treatment 0.321 0.343 0.81 0.28 0.291 0.8 -0.22 -0.19984214235377 -0.411701324651754 0.6886 0.5706 3119548 ChemDiv3_004040 CCc1ccc(N/C=C\2/C(=O)N(C(=O)c3ccccc23)c4ccccc4)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 H15 compound treatment 0.32 0.342 0.8 0.583 0.594 1.63 0.688 0.70815785764623 1.45889913219298 2.2479 0.9643 3024030 ChemDiv3_004041 O=C(Oc1ccc(cc1)N(Cc2cccs2)C3=NS(=O)(=O)c4ccccc34)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 H16 compound treatment -0.75 -0.728 -1.71 -0.167 -0.156 -0.43 -0.567 -0.54684214235377 -1.12656735826973 -1.8879 -0.9011 3119549 ChemDiv3_004042 Oc1ccc2oc3CCCCc3c2c1/C=N/N4CCCCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 H17 compound treatment 0.13 0.152 0.36 0.565 0.576 1.58 0.138 0.15815785764623 0.325826168245178 1.3071 0.7905 1705908 ChemDiv3_004043 CCOC(=O)CN1C(=O)C2(C(=C(N)Oc3[nH]nc(C)c32)C#N)c4ccccc14 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 H18 compound treatment 0.28 0.302 0.71 0.455 0.466 1.28 0.051 0.0711578576462297 0.146594626675253 1.2329 0.8386 3024031 ChemDiv3_004044 COc1ccc(CCn2cnc3oc(c(c4ccccc4)c3c2=N)c5ccccc5)cc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 H19 compound treatment 0.645 0.667 1.57 0.36 0.371 1.02 0.447 0.46715785764623 0.96240716071767 2.0489 0.9743 3119550 ChemDiv3_004045 Cc1nc(SC2CCCCN(C(=O)c3ccc(Cl)cc3)C2=O)c4c5CCCCc5sc4n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 H20 compound treatment -0.103 -0.0813 -0.19 0.265 0.276 0.76 0.033 0.0531578576462297 0.109512238764234 0.3899 0.4944 3442340 ChemDiv3_004046 CC(C)CC(Nc1ncnc2sc3CCCc3c12)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 H21 compound treatment 0.429 0.451 1.06 0.48 0.491 1.35 0.581 0.60115785764623 1.23846493738859 2.1053 0.9953 3024084 ChemDiv3_004047 COC(=O)/C=c/1\sc2ncnn2c1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 H22 compound treatment 0.433 0.455 1.07 0.037 0.0475 0.13 0.406 0.42615785764623 0.877941721587016 1.1998 0.8632 1470170 ChemDiv3_004048 Nc1cc(=O)nc(SCC(=O)NCc2ccccc2)n1c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 H23 mock treatment 0.406 0.428 1.01 0.077 0.0875 0.24 0.186 0.20615785764623 0.424712536007895 0.9649 0.8629 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 H24 mock treatment 0.481 0.503 1.18 0.027 0.0375 0.1 -0.159 -0.13884214235377 -0.286033232286635 0.5771 0.4727 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 I01 compound treatment -0.536 -0.514 -1.21 -0.455 -0.444 -1.22 -0.412 -0.39184214235377 -0.807246795702623 -1.8697 -0.9845 3024085 ChemDiv3_004049 Cc1[n+](CC=C)n(C)c2cc(Cl)c(Cl)cc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 I02 compound treatment -0.655 -0.633 -1.49 -0.731 -0.72 -1.98 -0.6 -0.57984214235377 -1.1945517361066 -2.6928 -0.979 3119551 ChemDiv3_004050 COCCn1c(C)cc(/C=C/2\C(=O)NC(=S)N(CC=C)C2=O)c1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 I03 compound treatment 0.4 0.422 0.99 0.217 0.228 0.63 0.633 0.65315785764623 1.3455918357982 1.7105 0.9584 1185967 ChemDiv3_004051 CCSc1nnc-2c(OC(Nc3ccccc32)c4cc5OCOc5cc4Cl)n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 I04 compound treatment -0.034 -0.0123 -0.03 -0.182 -0.171 -0.47 -0.037 -0.0168421423537703 -0.0346970475563951 -0.3088 -0.6525 3119552 ChemDiv3_004052 COc1ccc(Cl)c(NC2=NC(=O)/C(=C\c3cccnc3)/S2)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 I05 compound treatment -0.091 -0.0693 -0.16 0.0 0.0105 0.03 -0.065 -0.0448421423537703 -0.0923807620846468 -0.1308 -0.6895 1528287 ChemDiv3_004053 CSc1nnc-2c(OC(C)N(C(=O)C)c3ccccc32)n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 I06 compound treatment 1.0 1.02 2.4 0.889 0.9 2.47 1.132 1.15215785764623 2.2325039903181 4.1036 0.9991 1788578 ChemDiv3_004054 O=C(CSc1nnc(o1)c2ccccc2)N3c4ccccc4CCc5ccccc35 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 I07 compound treatment 0.043 0.0647 0.15 -0.091 -0.0805 -0.22 -0.077 -0.0568421423537703 -0.117102354025326 -0.1074 -0.3669 3024086 ChemDiv3_004055 COC(=O)C1=C(C)NC(=S)NC1c2cc3OCOc3cc2Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 I08 compound treatment 0.591 0.613 1.44 0.476 0.487 1.34 0.548 0.56815785764623 1.17048055955172 2.2797 0.9964 3119553 ChemDiv3_004056 FC(F)(F)c1cccc(c1)n2c(=O)oc3ccc(Cl)cc3c2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 I09 compound treatment 0.042 0.0637 0.15 0.238 0.249 0.68 0.613 0.63315785764623 1.30438918256373 1.2338 0.8337 3119554 ChemDiv3_004057 CCc1ccc2NC(=O)/C(=C/3\S\C(=N/c4cccc(Cl)c4C)\NC3=O)/c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 I10 compound treatment 0.64 0.662 1.56 0.857 0.868 2.38 1.194 1.21415785764623 2.28895508299442 3.5965 0.9845 1437793 ChemDiv3_004058 O=C(NCCc1ccccc1)N2c3ccccc3Sc4ccccc24 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 I11 compound treatment 0.25 0.272 0.64 0.091 0.102 0.28 1.188 1.20815785764623 2.28362025999414 1.8485 0.7742 3119555 ChemDiv3_004059 COC(=O)c1cc2c(C)nn(c3ccccc3)c2s1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 I12 compound treatment 1.875 1.9 3.15 1.679 1.69 3.51 3.0 3.02015785764623 3.2146172650971 5.7045 0.9989 1679546 ChemDiv3_004060 CCc1ccc(CN2CCN(Cc3ccc4OCOc4c3)CC2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 I13 compound treatment 0.893 0.915 2.15 0.273 0.284 0.78 0.256 0.27615785764623 0.568921822328524 2.0206 0.8569 3119556 ChemDiv3_004061 CCNS(=O)(=O)c1cc(ccc1C)c2nnc(OC)c3ccccc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 I14 compound treatment 0.321 0.343 0.81 0.208 0.219 0.6 0.054 0.0741578576462297 0.152775024660423 0.9003 0.8855 3024087 ChemDiv3_004062 CN1C(=C(O)c2ccccc2S1(=O)=O)C(=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 I15 compound treatment 1.125 1.15 2.55 1.0 1.01 2.78 0.903 0.92315785764623 1.90182765446348 4.1706 0.9884 1737307 ChemDiv3_004063 O=C(N1N=C(CC1c2ccc3nccnc3c2)c4ccccc4)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 I16 compound treatment 0.107 0.129 0.3 0.136 0.147 0.4 0.148 0.16815785764623 0.346427494862411 0.6072 0.9933 3024088 ChemDiv3_004064 NC(=N)SCC1CN=C(S1)N2CCCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 I17 compound treatment -0.043 -0.0213 -0.05 0.25 0.261 0.72 0.129 0.14915785764623 0.307284974289669 0.5617 0.7196 1449842 ChemDiv3_004065 CNC(=S)NC1CCS(=O)(=O)C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 I18 compound treatment 0.952 0.974 2.29 0.9 0.911 2.5 0.829 0.84915785764623 1.74937783749596 3.7769 0.9896 3119557 ChemDiv3_004066 CCCOc1ccc(cc1OCC)C2C3=C(CCCC3=O)OC4=C2C(=O)CCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 I19 compound treatment 0.261 0.283 0.66 0.333 0.344 0.94 0.067 0.0871578576462297 0.179556749262825 1.0326 0.8836 3024089 ChemDiv3_004067 CCCC(NC1CCS(=O)(=O)C1)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 I20 compound treatment 0.909 0.931 2.19 1.095 1.11 2.91 0.576 0.59615785764623 1.22816427407997 3.6506 0.9507 1874878 ChemDiv3_004068 COc1ccc2c(c1)c(=O)oc3c(C)c(OC(C(=O)O)c4ccccc4)ccc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 I21 compound treatment 0.783 0.805 1.89 0.524 0.535 1.47 0.516 0.53615785764623 1.10455631437658 2.5786 0.9774 1557945 ChemDiv3_004069 CCc1ccccc1NC(=O)CC2CS(=O)(=O)CC2CC(=O)Nc3ccccc3CC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 I22 compound treatment 0.222 0.244 0.57 0.545 0.556 1.53 0.5 0.52015785764623 1.071594191789 1.8309 0.9384 3024090 ChemDiv3_004070 Cc1cc(OC(=O)c2cccs2)c3c4CCCc4c(=O)oc3c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 I23 mock treatment 0.292 0.314 0.74 0.143 0.154 0.42 -0.062 -0.0418421423537703 -0.086200364099477 0.6198 0.7255 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 I24 mock treatment -0.043 -0.0213 -0.05 0.0 0.0105 0.03 -0.135 -0.11484214235377 -0.236590048405276 -0.1489 -0.6111 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 J01 compound treatment -0.714 -0.692 -1.63 -0.429 -0.418 -1.15 -0.76 -0.73984214235377 -1.52417296198232 -2.4842 -0.9899 3024091 ChemDiv3_004071 CC(C)N1C(=O)S/C(=C/c2cc(C)n(c2C)c3ccncc3)/C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 J02 compound treatment 0.522 0.544 1.28 0.333 0.344 0.94 0.3 0.32015785764623 0.659567659444348 1.6642 0.967 3119558 ChemDiv3_004072 CC(=O)OC1CCC(OC(=O)C)c2c1[n+]([O-])c(C)c(C)[n+]2[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 J03 compound treatment 0.577 0.599 1.41 0.923 0.934 2.57 1.2 1.22015785764623 2.2942632588217 3.6187 0.9732 3024092 ChemDiv3_004073 S=c1cc(oc(c1)c2ccccc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 J04 compound treatment 0.3 0.322 0.76 0.409 0.42 1.15 0.464 0.48415785764623 0.997429415966965 1.6783 0.9862 3119559 ChemDiv3_004074 Cc1c(c2ccccc2)[n+]([O-])c(c(C)[n+]1[O-])c3ccc(Br)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 J05 compound treatment 0.583 0.605 1.42 0.591 0.602 1.65 0.897 0.91715785764623 1.88946685849314 2.8664 0.9934 1128591 ChemDiv3_004075 COc1ccc(CC(=O)Nc2cccc(c2)c3nc4cc5ccccc5cc4[nH]3)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 J06 compound treatment 0.435 0.457 1.07 0.15 0.161 0.44 0.538 0.55815785764623 1.14987923293449 1.5388 0.9416 1255030 ChemDiv3_004076 COc1ccc(cc1OC)C2C(c3cc(OC)c(OC)cc3C2=O)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 J07 compound treatment 0.864 0.886 2.08 0.476 0.487 1.34 0.452 0.47215785764623 0.972707824026286 2.5363 0.9536 3119560 ChemDiv3_004077 O=C(Nc1cccc(c1)c2nc3ccccc3c(=O)o2)C4CCCCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 J08 compound treatment 0.154 0.176 0.41 0.16 0.171 0.47 -0.079 -0.0588421423537703 -0.121222619348773 0.4391 0.69 3024093 ChemDiv3_004078 CCOC(=O)c1nn(c(C(=O)OCC)c1NC(=O)C2CCCCC2)c3ccc(OC)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 J09 compound treatment 0.667 0.689 1.62 0.18 0.191 0.52 0.405 0.42515785764623 0.875881588925292 1.7433 0.9105 1215988 ChemDiv3_004079 OC(=O)c1c2CC(CCc2nc3ccccc13)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 J10 compound treatment 1.182 1.2 2.6 0.85 0.861 2.36 1.184 1.20415785764623 2.28004880252313 4.1854 0.9984 3119561 ChemDiv3_004080 CC1CN=C(S1)N(C(=O)Nc2ccccc2)c3cccc(c3)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 J11 compound treatment 0.32 0.342 0.8 0.4 0.411 1.13 0.479 0.49915785764623 1.02833140589281 1.709 0.9907 1549011 ChemDiv3_004081 Cc1ccc(cc1)c2nn3c(=O)c4ccccc4nc3c5ccccc25 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 J12 compound treatment -0.531 -0.509 -1.2 -0.115 -0.104 -0.29 -0.458 -0.43784214235377 -0.902012898141894 -1.3783 -0.9026 1317257 ChemDiv3_004082 CCc1ccc(cc1)n2c(N)c(C(=O)OC)c3nc4ccccc4nc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 J13 compound treatment 0.793 0.815 1.92 0.273 0.284 0.78 0.615 0.63515785764623 1.30850944788718 2.3117 0.9444 3024094 ChemDiv3_004083 O=C(CSc1ncnc2sc(cc12)c3ccccc3)c4ccc5OCCOc5c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 J14 compound treatment 0.333 0.355 0.83 0.217 0.228 0.63 0.281 0.30115785764623 0.620425138871606 1.2009 0.9898 3119562 ChemDiv3_004084 FC(F)(F)c1cccc(N/C=C\2/C(=O)N(C(=O)c3ccccc23)c4ccccc4)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 J15 compound treatment -0.038 -0.0163 -0.04 0.13 0.141 0.39 0.167 0.18715785764623 0.385570015435153 0.4234 0.7739 1305983 ChemDiv3_004085 CCCN1CC=C2C(C1)C3(C(=O)Nc4ccccc43)C(C#N)(C#N)C(=C2C#N)N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 J16 compound treatment 0.154 0.176 0.41 0.143 0.154 0.42 0.407 0.42715785764623 0.880001854248739 0.9902 0.9344 1458619 ChemDiv3_004086 CC(C)(C)c1nc2scc(c3ccccc3)c2c(=O)o1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 J17 compound treatment 0.583 0.605 1.42 0.8 0.811 2.23 0.538 0.55815785764623 1.14987923293449 2.771 0.9615 1274153 ChemDiv3_004087 CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C41C(=O)N(CC(=O)OC)c5ccccc54 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 J18 compound treatment 0.44 0.462 1.09 0.238 0.249 0.68 1.0 1.02015785764623 2.10166052265064 2.2347 0.9076 1393431 ChemDiv3_004088 CCn1c(=O)c2c(-c3ccccc3CC42CCCCC4)n5c(SCC(=O)N)nnc15 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 J19 compound treatment 0.833 0.855 2.01 0.6 0.611 1.68 0.483 0.50315785764623 1.03657193653971 2.7278 0.9686 3119696 ChemDiv3_004089 CCN(CC)C(=O)O[n+]1cccc(CC)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 J20 compound treatment -0.04 -0.0183 -0.04 0.08 0.0905 0.25 0.0 0.0201578576462297 0.0415278609273661 0.1427 0.5576 3119697 ChemDiv3_004090 C=CCN1C(=C(OC(=O)c2ccccc2)c3ccccc3S1(=O)=O)C(=O)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 J21 compound treatment 0.792 0.814 1.91 0.957 0.968 2.66 0.525 0.54515785764623 1.12309750833209 3.2884 0.9496 1423420 ChemDiv3_004091 Cc1cc(C)n(n1)c2nnc(C)n2NC(=S)NCC=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 J22 compound treatment 0.81 0.832 1.96 0.455 0.466 1.28 0.5 0.52015785764623 1.071594191789 2.4868 0.9671 3119698 ChemDiv3_004092 COC(=O)/C=C/1\N(C(=NC1=O)Nc2nc(C)cc(C)n2)c3cccc(C)c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 J23 mock treatment -0.087 -0.0653 -0.15 -0.182 -0.171 -0.47 -0.18 -0.15984214235377 -0.329296018182823 -0.5509 -0.9258 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 J24 mock treatment -0.1 -0.0783 -0.18 -0.111 -0.1 -0.28 0.0 0.0201578576462297 0.0415278609273661 -0.2418 -0.7229 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 K01 compound treatment -1.059 -1.04 -2.44 -0.261 -0.25 -0.69 -0.567 -0.54684214235377 -1.12656735826973 -2.4567 -0.8854 3023297 ChemDiv3_004093 Oc1cc(C2C(=O)c3ccccc3C2=O)c4ccc5ccccc5c4n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 K02 compound treatment -0.115 -0.0933 -0.22 -0.115 -0.104 -0.29 -0.395 -0.37484214235377 -0.772224540453327 -0.7383 -0.866 3119699 ChemDiv3_004094 COCCn1c(C)cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 K03 compound treatment 0.208 0.23 0.54 0.96 0.971 2.67 0.19 0.21015785764623 0.432953066654788 2.1016 0.7628 1169810 ChemDiv3_004095 CSc1nnc-2c(OC(Nc3ccccc32)c4ccccc4)n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 K04 compound treatment -0.667 -0.645 -1.52 -0.583 -0.572 -1.57 -0.187 -0.16684214235377 -0.343716946814886 -1.9831 -0.8961 3119700 ChemDiv3_004096 OC(=O)c1ccc(cc1)c2ccc(/C=C\3/SC(=NC3=O)Nc4cccc(c4)C(=O)O)o2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 K05 compound treatment 0.5 0.522 1.23 0.739 0.75 2.06 0.483 0.50315785764623 1.03657193653971 2.4961 0.9556 3119701 ChemDiv3_004097 CC/1=NN(C(=O)\C1=C/Nc2cc(C)ccn2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 K06 compound treatment 4.07 4.09 3.97 0.92 0.931 2.56 1.37 1.39015785764623 2.43441073652549 5.1744 0.9738 1871177 ChemDiv3_004098 COc1ccc(Nc2nc(N)nc(CN3CCCCC3)n2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 K07 compound treatment -0.647 -0.625 -1.47 -0.174 -0.163 -0.45 -0.03 -0.0098421423537703 -0.0202761189243322 -1.1204 -0.7283 3119702 ChemDiv3_004099 CN/1C(=N)NC(=O)\C1=C\c2ccc(C)s2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 K08 compound treatment 0.132 0.154 0.36 0.25 0.261 0.72 -0.024 -0.0038421423537703 -0.00791532295399254 0.6175 0.7699 3023298 ChemDiv3_004100 COc1ccc(C=C2C(=O)OC3(CCCCC3)OC2=O)cc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 K09 compound treatment 1.28 1.3 2.7 1.208 1.22 3.05 1.273 1.29315785764623 2.35678887061358 4.6783 0.9946 3119703 ChemDiv3_004101 CCOc1cc(/C=C/2\C(=O)Nc3ccc(Br)cc23)ccc1OCC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 K10 compound treatment 0.448 0.47 1.1 0.423 0.434 1.19 0.703 0.72315785764623 1.48980112211883 2.1858 0.9916 1400389 ChemDiv3_004102 CCOC(=O)C1CCN(CC1)C(=O)N2c3ccccc3Sc4ccccc24 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 K11 compound treatment 0.821 0.843 1.98 0.4 0.411 1.13 0.944 0.96415785764623 1.98629309359414 2.9426 0.9729 1679244 ChemDiv3_004103 Cc1ccc(Nc2nc(C)cc(C)c2C(=O)N)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 K12 compound treatment 2.077 2.1 3.27 1.72 1.73 3.54 -0.065 -0.0448421423537703 -0.0923807620846468 3.8825 0.8046 1721188 ChemDiv3_004104 CCCS(=O)(=O)N1CCN(CC1)C2CCN(CC2)C(=O)OCC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 K13 compound treatment 1.588 1.61 2.96 0.56 0.571 1.57 0.5 0.52015785764623 1.071594191789 3.2325 0.9193 1612458 ChemDiv3_004105 CCn1c2ccccc2c3cc(NS(=O)(=O)c4ccccc4)ccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 K14 compound treatment 0.769 0.791 1.86 0.731 0.742 2.04 1.258 1.27815785764623 2.34424299043269 3.6037 0.9954 1300482 ChemDiv3_004106 CN1C(=C(N2CCOCC2)c3ccccc3S1(=O)=O)C(=O)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 K15 compound treatment 0.391 0.413 0.97 0.682 0.693 1.9 0.583 0.60315785764623 1.24258520271204 2.3765 0.9616 3023329 ChemDiv3_004107 COc1ccc(cc1)C2=NN(C(C2)c3ccccc3OC)S(=O)(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 K16 compound treatment 0.333 0.355 0.83 0.818 0.829 2.28 0.355 0.37515785764623 0.772874955839128 2.2423 0.8811 3119704 ChemDiv3_004108 NC1(N)OC(CN2C(=O)c3ccccc3C2=O)CS1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 K17 compound treatment 0.115 0.137 0.32 -0.038 -0.0275 -0.08 -0.034 -0.0138421423537703 -0.0285166495712253 0.1256 0.3789 1697884 ChemDiv3_004109 CCOC(=O)NC1CS(=O)(=O)C=C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 K18 compound treatment 0.179 0.201 0.47 0.318 0.329 0.9 0.29 0.31015785764623 0.638966332827116 1.1626 0.9668 3119705 ChemDiv3_004110 CCN1C2=C(C(C3=C1CC(C)(C)CC3=O)c4ccc(OC)cc4)C(=O)CC(C)(C)C2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 K19 compound treatment -0.55 -0.528 -1.24 0.043 0.0535 0.15 -0.29 -0.26984214235377 -0.555910610972384 -0.9536 -0.6963 1179086 ChemDiv3_004111 O=S1(=O)CCC(C1)NC(=S)N2CCCCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 K20 compound treatment 0.7 0.722 1.7 0.833 0.844 2.32 -0.087 -0.0668421423537703 -0.137703680642559 2.2388 0.7784 3119706 ChemDiv3_004112 CCCN1Cc2cccc(C(=O)N)c2C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 K21 compound treatment 0.917 0.939 2.21 0.217 0.228 0.63 0.737 0.75715785764623 1.55984563261742 2.5364 0.9141 1541504 ChemDiv3_004113 CC(C)NC(=S)SC1CS(=O)(=O)C=C1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 K22 compound treatment 0.6 0.622 1.46 0.44 0.451 1.24 0.758 0.77815785764623 1.60310841851361 2.4846 0.9946 1280043 ChemDiv3_004114 Cc1cc(=O)oc2cc(OCc3cccc(F)c3)ccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 K23 mock treatment -0.065 -0.0433 -0.1 -0.08 -0.0695 -0.19 0.263 0.28315785764623 0.583342750960587 0.1677 0.2696 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 K24 mock treatment 0.125 0.147 0.34 0.074 0.0845 0.23 -0.091 -0.0708421423537703 -0.145944211289452 0.249 0.565 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 L01 compound treatment 0.556 0.578 1.36 0.079 0.0895 0.25 0.0 0.0201578576462297 0.0415278609273661 0.9506 0.688 3119707 ChemDiv3_004115 COCCN1C(=O)N(C(=O)/C(=C\c2cn(CC(=O)OC)c3ccccc23)/C1=O)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 L02 compound treatment -0.577 -0.555 -1.31 -0.308 -0.297 -0.82 1.1 1.12015785764623 2.20217387514633 0.0453 0.0168 3023337 ChemDiv3_004116 CC1=[N+]([O-])C(C)(C)C(=[N+]1[O-])c2ccc(C)o2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 L03 compound treatment 0.615 0.637 1.5 0.792 0.803 2.21 0.2 0.22015785764623 0.453554393272021 2.3997 0.8875 3119708 ChemDiv3_004117 CCOc1ccc(cc1c2nc(=O)c3n(C)nc(c3[nH]2)C(C)(C)C)S(=O)(=O)NCc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 L04 compound treatment 0.28 0.302 0.71 0.615 0.626 1.72 0.586 0.60615785764623 1.2487656006972 2.123 0.9478 3023341 ChemDiv3_004118 [O-][n+]1cc(c2ccccc2)[n+]([O-])c3CCCCc31 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 L05 compound treatment 0.06 0.0817 0.19 0.5 0.511 1.4 0.897 0.91715785764623 1.88946685849314 2.0117 0.852 3023342 ChemDiv3_004119 CC(C)C(=O)Nc1cccc(c1)c2nc3ccccc3c(=O)o2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 L06 compound treatment 0.417 0.439 1.03 0.522 0.533 1.46 0.737 0.75715785764623 1.55984563261742 2.3412 0.9859 3119709 ChemDiv3_004120 CCc1ccc(OCCCn2cc(/C=C\3/C(=N)N4C=CSC4=NC3=O)c5ccccc25)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 L07 compound treatment 0.438 0.46 1.08 0.259 0.27 0.74 0.406 0.42615785764623 0.877941721587016 1.5588 0.9881 3023344 ChemDiv3_004121 CCSc1ncnc2c3cc4COC(C)(C)Cc4nc3sc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 L08 compound treatment 0.132 0.154 0.36 0.407 0.418 1.15 0.309 0.32915785764623 0.678108853399858 1.2626 0.9143 1713113 ChemDiv3_004122 O=S1(=O)C=C(SCCN2CCOCC2)c3ccccc31 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 L09 compound treatment 0.438 0.46 1.08 0.25 0.261 0.72 0.024 0.0441578576462297 0.0909710448087246 1.0902 0.8386 3023346 ChemDiv3_004123 CN(C)c1oc(nc1C#N)c2ccc(Cl)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 L10 compound treatment 0.657 0.679 1.6 0.393 0.404 1.11 0.912 0.93215785764623 1.92036884841899 2.6707 0.9774 3119710 ChemDiv3_004124 CCC1(COC(NC(=O)c2ccc(Cl)cc2Cl)(C(F)(F)F)C(F)(F)F)COC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 L11 compound treatment -0.235 -0.213 -0.5 -0.56 -0.549 -1.51 -0.395 -0.37484214235377 -0.772224540453327 -1.6073 -0.9088 1380020 ChemDiv3_004125 CCC1CCc2c(C1)sc3ncnc(N4CCOCC4)c23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 L12 compound treatment 0.591 0.613 1.44 0.703 0.714 1.96 0.926 0.94615785764623 1.94921070568312 3.0895 0.9909 1709855 ChemDiv3_004126 CCOc1ccc(cc1)S(=O)(=O)Nc2nc3ccccc3nc2Nc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 L13 compound treatment 0.481 0.503 1.18 0.4 0.411 1.13 0.139 0.15915785764623 0.327886300906901 1.5233 0.9139 1688543 ChemDiv3_004127 Cc1cc(C)c(C)c(c1C)S(=O)(=O)N2CCN(CC2)c3ncnc4sc5CCCCc5c34 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 L14 compound treatment 0.68 0.702 1.65 0.538 0.549 1.51 0.341 0.36115785764623 0.744033098575003 2.2528 0.9563 1554741 ChemDiv3_004128 COc1ccc2n(CCc3ccc(OC)c(OC)c3)c(C)c(C(=O)O)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 L15 compound treatment -0.222 -0.2 -0.47 0.44 0.451 1.24 -0.226 -0.20584214235377 -0.424062120622094 0.1978 0.1422 1579821 ChemDiv3_004129 COC(=O)CC1=C(C(=O)OC)C2(C(=O)Nc3ccccc32)C(=C(N)O1)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 L16 compound treatment -0.417 -0.395 -0.93 -0.72 -0.709 -1.95 -0.655 -0.63484214235377 -1.30785903250138 -2.4175 -0.9574 3119711 ChemDiv3_004130 O/N=C/c1c(O)c(Br)cc2oc3CCCCc3c12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 L17 compound treatment 0.284 0.306 0.72 0.417 0.428 1.17 0.31 0.33015785764623 0.680168986061581 1.4861 0.9674 1421908 ChemDiv3_004131 O=c1n(CN2CCCCC2)nnc3ccccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 L18 compound treatment 0.148 0.17 0.4 0.591 0.602 1.65 0.061 0.0811578576462297 0.167195953292486 1.2812 0.7499 1535030 ChemDiv3_004132 COc1ccc(cc1)C(=O)n2nc3CC(C)(C)OCc3c2c4ccc(OC)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 L19 compound treatment 0.393 0.415 0.98 0.154 0.165 0.45 0.552 0.57215785764623 1.17872109019861 1.5048 0.9432 3119712 ChemDiv3_004133 Cc1ccc(cc1)S(=O)(=O)N/2C(=O)C(C)(C)S\C2=N/CC=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 L20 compound treatment 0.364 0.386 0.91 0.241 0.252 0.69 0.447 0.46715785764623 0.96240716071767 1.4785 0.9907 1346941 ChemDiv3_004134 CN1CCN(Cc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)CC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 L21 compound treatment 1.032 1.05 2.44 0.889 0.9 2.47 0.529 0.54915785764623 1.13133803897898 3.4897 0.9551 3119713 ChemDiv3_004135 Cc1nnc(SCc2cccc(c2)C(=O)c3ccccc3)nc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 L22 compound treatment 0.735 0.757 1.78 0.786 0.797 2.19 1.273 1.29315785764623 2.35678887061358 3.652 0.9935 3119714 ChemDiv3_004136 CC1CCN(CC1)/C(=N\S(=O)(=O)c2ccc(Br)cc2)/Nc3nc(C)cc(C)n3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 L23 mock treatment -0.108 -0.0863 -0.2 -0.179 -0.168 -0.46 0.39 0.41015785764623 0.844979598999443 0.1033 0.1049 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 L24 mock treatment -0.212 -0.19 -0.45 -0.171 -0.16 -0.44 -0.07 -0.0498421423537703 -0.102681425393263 -0.5724 -0.8989 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 M01 compound treatment -0.852 -0.83 -1.95 -0.333 -0.322 -0.89 -0.545 -0.52484214235377 -1.08124443971182 -2.2636 -0.9424 3119869 ChemDiv3_004137 CCc1cc(C)cc(OCCn2cc(C=C3C(=O)NC(=O)NC3=O)c4ccccc24)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 M02 compound treatment 0.222 0.244 0.57 0.036 0.0465 0.13 -0.532 -0.51184214235377 -1.05446271510942 -0.204 -0.169 3023448 ChemDiv3_004138 CN1C(=O)C(=Cc2cn(CC=C)c3ccccc23)C(=O)N(C)C1=S 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 M03 compound treatment 1.565 1.59 2.94 0.174 0.185 0.51 -0.033 -0.0128421423537703 -0.026456516909502 1.9762 0.6619 3023450 ChemDiv3_004139 CCc1cccc2c1NC(=O)C32OCCO3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 M04 compound treatment -0.621 -0.599 -1.41 -0.429 -0.418 -1.15 -0.37 -0.34984214235377 -0.720721223910246 -1.894 -0.9679 1912757 ChemDiv3_004140 Cc1cc2/C(=C/c3ccco3)/OC(=O)c2c(=O)[nH]1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 M05 compound treatment -0.696 -0.674 -1.59 -0.524 -0.513 -1.41 -0.828 -0.80784214235377 -1.66426198297951 -2.6913 -0.9977 3119870 ChemDiv3_004141 CCSC1=N/C(=C\c2ccc(cc2)C(=O)O)/C(=O)S1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 M06 compound treatment 0.864 0.886 2.08 1.444 1.45 3.3 1.37 1.39015785764623 2.43441073652549 4.5131 0.9813 3023453 ChemDiv3_004142 O=C(COc1ccccc1)N2CCN=C2c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 M07 compound treatment 0.273 0.295 0.69 0.261 0.272 0.75 0.355 0.37515785764623 0.772874955839128 1.2772 0.999 1181595 ChemDiv3_004143 CCC(=O)N1C(Oc2nc(SC)nnc2-c3ccccc13)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 M08 compound treatment 0.696 0.718 1.69 0.75 0.761 2.09 0.594 0.61415785764623 1.26524666199099 2.9117 0.9805 1618375 ChemDiv3_004144 S=C1NC(C2=C(N1)c3ccccc3CC2)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 M09 compound treatment 0.6 0.622 1.46 0.609 0.62 1.7 0.667 0.68715785764623 1.41563634629679 2.6445 0.9966 3023457 ChemDiv3_004145 CCCCN1C(=O)/C(=C/2\S/C(=N\c3ccc(Cl)cc3)/N(C)C2=O)/c4ccccc14 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 M10 compound treatment 0.92 0.942 2.22 0.773 0.784 2.15 0.914 0.93415785764623 1.92448911374244 3.6331 0.9982 3119871 ChemDiv3_004146 O=C(NCCCc1ccccc1)N2c3ccccc3Sc4ccccc24 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 M11 compound treatment 0.455 0.477 1.12 0.048 0.0585 0.16 0.529 0.54915785764623 1.13133803897898 1.3934 0.8704 1406185 ChemDiv3_004147 Cc1cc(C)c2c(N=NN3CCCCCC3)n[nH]c2n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 M12 compound treatment 1.652 1.67 3.01 0.917 0.928 2.55 1.265 1.28515785764623 2.35011662560362 4.5641 0.9946 3119872 ChemDiv3_004148 Cc1cc(Br)ccc1NCc2ccc3OCOc3c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 M13 compound treatment 0.448 0.47 1.1 -0.043 -0.0325 -0.09 0.448 0.46815785764623 0.964467293379393 1.1432 0.7781 1438334 ChemDiv3_004149 Brc1ccc2oc(=O)c(cc2c1)C(=O)N3CCCc4ccccc34 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 M14 compound treatment 0.296 0.318 0.75 0.28 0.291 0.8 -0.053 -0.0328421423537703 -0.0676591701439675 0.8533 0.7788 3023462 ChemDiv3_004150 CN1C(=C(Nc2ccccc2C)c3ccccc3S1(=O)=O)C(=O)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 M15 compound treatment 1.042 1.06 2.45 0.667 0.678 1.86 0.778 0.79815785764623 1.64431107174807 3.4403 0.9855 1567678 ChemDiv3_004151 COc1ccc(cc1)C2=NN(C(C2)c3ccc(C)cc3)S(=O)(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 M16 compound treatment 0.75 0.772 1.82 0.682 0.693 1.9 0.515 0.53515785764623 1.10249618171485 2.7832 0.976 3023506 ChemDiv3_004152 OC(=O)CP(=S)(c1ccccc1)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 M17 compound treatment 0.609 0.631 1.48 0.5 0.511 1.4 0.133 0.15315785764623 0.315525504936562 1.8487 0.8948 1339249 ChemDiv3_004153 CCSC(=S)NC1CCS(=O)(=O)C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 M18 compound treatment 0.238 0.26 0.61 0.389 0.4 1.1 0.321 0.34115785764623 0.702830445340537 1.3923 0.9672 3119873 ChemDiv3_004154 CCN1C2=C(C(C3=C1CCCC3=O)c4cccc(O)c4)C(=O)CCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 M19 compound treatment 0.44 0.462 1.09 0.5 0.511 1.4 0.708 0.72815785764623 1.50010178542744 2.303 0.9913 1468946 ChemDiv3_004155 CN(C1CCS(=O)(=O)C1)C(=S)SC2CS(=O)(=O)C=C2C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 M20 compound treatment -0.083 -0.0613 -0.14 0.238 0.249 0.68 0.345 0.36515785764623 0.752273629221896 0.7453 0.7263 1541732 ChemDiv3_004156 COC(=O)c1ccc(COc2ccc3c(cc(=O)oc3c2C)c4ccccc4)o1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 M21 compound treatment 0.769 0.791 1.86 0.261 0.272 0.75 0.273 0.29315785764623 0.60394407757782 1.8533 0.8855 1306134 ChemDiv3_004157 CN(C1CCCCC1)S(=O)(=O)C2CCS(=O)(=O)C2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 M22 compound treatment 0.481 0.503 1.18 0.333 0.344 0.94 0.351 0.37115785764623 0.764634425192235 1.6692 0.9846 3119874 ChemDiv3_004158 CC1CN(CC(C)O1)C2=NC(=O)/C(=C/c3ccccc3)/S2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 M23 mock treatment 0.227 0.249 0.58 0.19 0.201 0.55 0.345 0.36515785764623 0.752273629221896 1.0902 0.9904 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 M24 mock treatment -0.08 -0.0583 -0.14 0.13 0.141 0.39 -0.132 -0.11184214235377 -0.230409650420106 0.0107 0.0227 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 N01 compound treatment -0.875 -0.853 -2.01 -0.478 -0.467 -1.28 -0.828 -0.80784214235377 -1.66426198297951 -2.8614 -0.9844 3023511 ChemDiv3_004159 O=C1S/C(=C\c2ccc(o2)N3CCOCC3)/C(=O)N1c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 N02 compound treatment 0.375 0.397 0.93 0.476 0.487 1.34 0.647 0.66715785764623 1.37443369306232 2.1041 0.9867 3119875 ChemDiv3_004160 CC1=[N+]([O-])C(C)(C)C(=[N+]1[O-])c2ccc(Cl)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 N03 compound treatment -0.04 -0.0183 -0.04 0.333 0.344 0.94 0.214 0.23415785764623 0.482396250536147 0.7986 0.7527 3023512 ChemDiv3_004161 C1CCC2=C(C1)SC3=C(CCCC3)C2c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 N04 compound treatment 0.296 0.318 0.75 0.381 0.392 1.08 0.231 0.25115785764623 0.517418505785442 1.3513 0.9595 1863423 ChemDiv3_004162 CSc1cccc(NC(=O)c2cc3c(ccc4ccccc34)o2)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 N05 compound treatment 0.619 0.641 1.51 0.55 0.561 1.54 0.538 0.55815785764623 1.14987923293449 2.4233 0.9921 3023514 ChemDiv3_004163 O=C(ON1C(=O)c2ccccc2C1=O)C3CCCCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 N06 compound treatment 0.174 0.196 0.46 0.125 0.136 0.37 0.385 0.40515785764623 0.834678935690827 0.9627 0.9407 1713635 ChemDiv3_004164 COC(=O)C1=C(C)Nc2c(C1c3cccc(OCc4ccccc4)c3)c(=O)n(C)c(=O)n2C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 N07 compound treatment 0.375 0.397 0.93 0.174 0.185 0.51 0.351 0.37115785764623 0.764634425192235 1.273 0.9727 3023519 ChemDiv3_004165 CCCCS(=O)(=O)N=C1NCN(CCO)CN1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 N08 compound treatment -0.217 -0.195 -0.46 -0.091 -0.0805 -0.22 -0.389 -0.36884214235377 -0.759863744482988 -0.8317 -0.9088 3119876 ChemDiv3_004166 CC(C)(C)C1CCc2c(C1)sc3nc(oc(=O)c23)c4cccs4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 N09 compound treatment 0.261 0.283 0.66 0.619 0.63 1.73 0.463 0.48315785764623 0.995369283305242 1.9573 0.9304 3119877 ChemDiv3_004167 CCOC(=O)c1c(NC(=O)CC2S/C(=N\CC)/N(CC)C2=O)sc3CCCCc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 N10 compound treatment -1.045 -1.02 -2.41 -0.905 -0.894 -2.46 -0.417 -0.39684214235377 -0.817547459011239 -3.2809 -0.9278 3023583 ChemDiv3_004168 COc1ccc(CNC(=N)N)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 N11 compound treatment 0.56 0.582 1.37 0.609 0.62 1.7 0.404 0.42415785764623 0.873821456263569 2.2774 0.9681 1550858 ChemDiv3_004169 CC1CCN(CC1)c2nnc(c3cccs3)c4ccccc24 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 N12 compound treatment 0.294 0.316 0.74 0.357 0.368 1.01 0.862 0.88215785764623 1.81736221533283 2.061 0.9336 1484112 ChemDiv3_004170 O=S(=O)(Nc1nc2ccccc2nc1NCCC3=CCCCC3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 N13 compound treatment 0.235 0.257 0.6 0.125 0.136 0.37 0.1 0.12015785764623 0.247541127099694 0.7065 0.9404 1570344 ChemDiv3_004171 CCc1nc(n2nnc3cc(C)c(C)cc23)c4c5CCCCc5sc4n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 N14 compound treatment 0.348 0.37 0.87 0.565 0.576 1.58 0.7 0.72015785764623 1.48362072413366 2.2717 0.9723 1352096 ChemDiv3_004172 CCOC(=O)c1c(C)n(C(C)C)c2ccc(OC(=O)c3ccccc3)cc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 N15 compound treatment 0.56 0.582 1.37 0.591 0.602 1.65 0.929 0.94915785764623 1.95539110366829 2.8732 0.9897 1652261 ChemDiv3_004173 CC1(C)CC(=O)C2=C(C1)OC(=C(C#N)C32C(=O)N(CO)c4ccccc43)N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 N16 compound treatment -0.167 -0.145 -0.34 -0.182 -0.171 -0.47 -0.235 -0.21484214235377 -0.442603314577603 -0.7249 -0.9913 3023589 ChemDiv3_004174 CC(C)(C)c1cc2oc3CCCCc3c2c(/C=N/Cc4ccncc4)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 N17 compound treatment -0.143 -0.121 -0.29 0.0 0.0105 0.03 0.179 0.19915785764623 0.410291607375832 0.0888 0.1774 1176412 ChemDiv3_004175 Cc1onc(c1C(=O)NC(=S)NCc2ccco2)c3ccccc3Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 N18 compound treatment 0.13 0.152 0.36 0.364 0.375 1.03 0.267 0.28715785764623 0.59158328160748 1.1417 0.9211 1286690 ChemDiv3_004176 CC1(C)CC(CC(=O)N2CCOCC2)(CCO1)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 N19 compound treatment 0.348 0.37 0.87 0.364 0.375 1.03 0.568 0.58815785764623 1.21168321278619 1.7958 0.991 1350975 ChemDiv3_004177 Cc1nn(C(=O)c2cccnc2)c(c1Sc3ccccc3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 N20 compound treatment 0.957 0.979 2.3 0.92 0.931 2.56 0.649 0.66915785764623 1.37855395838577 3.6013 0.9716 3119878 ChemDiv3_004178 CCCN(CCC)CN1CC(Cn2c3ccccc3c4ccccc24)OC1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 N21 compound treatment 0.8 0.822 1.93 0.5 0.511 1.4 0.311 0.33115785764623 0.682229118723304 2.3198 0.9339 1867988 ChemDiv3_004179 CC1CC(c2ccccc2)c3cc(C)ccc3N1S(=O)(=O)c4cccc(Cl)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 N22 compound treatment 2.0 2.02 3.23 1.64 1.65 3.48 0.847 0.86715785764623 1.78646022540698 4.904 0.967 3119879 ChemDiv3_004180 Clc1ccc(cc1)C(=O)NC(=N)NCc2ccco2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 N23 mock treatment 0.125 0.147 0.34 0.32 0.331 0.91 0.196 0.21615785764623 0.445313862625128 0.9807 0.9176 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 N24 mock treatment -0.462 -0.44 -1.04 -0.524 -0.513 -1.41 -0.404 -0.38384214235377 -0.790765734408837 -1.8692 -0.9732 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 O01 compound treatment 0.529 0.551 1.3 0.44 0.451 1.24 0.127 0.14715785764623 0.303164708966222 1.6377 0.9012 3023594 ChemDiv3_004181 CSc1nnc(c(O)n1)c2ccccc2N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 O02 compound treatment 0.24 0.262 0.62 0.292 0.303 0.83 0.647 0.66715785764623 1.37443369306232 1.6289 0.9469 3119880 ChemDiv3_004182 NC(=O)COc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 O03 compound treatment -0.043 -0.0213 -0.05 0.0 0.0105 0.03 -0.088 -0.0678421423537703 -0.139763813304282 -0.093 -0.6143 3023659 ChemDiv3_004183 CCc1ccc2NC(=O)/C(=C/3\NC(=S)NC3=O)/c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 O04 compound treatment -0.375 -0.353 -0.83 -0.348 -0.337 -0.93 -0.206 -0.18584214235377 -0.382859467387628 -1.2363 -0.949 1537162 ChemDiv3_004184 COCc1cc(C)nc2sc(C(=O)N)c(N)c12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 O05 compound treatment 0.043 0.0647 0.15 0.0 0.0105 0.03 0.179 0.19915785764623 0.410291607375832 0.3414 0.7786 3023662 ChemDiv3_004185 COc1cccc(/C=C/2\N=C(SC)SC2=O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 O06 compound treatment 0.806 0.828 1.95 0.625 0.636 1.75 0.667 0.68715785764623 1.41563634629679 2.9497 0.9918 3119881 ChemDiv3_004186 COc1cc(OC)cc(c1)C(=O)N2CCN=C2c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 O07 compound treatment -0.676 -0.654 -1.54 -0.125 -0.114 -0.31 0.286 0.30615785764623 0.630725802180222 -0.7062 -0.4171 3023663 ChemDiv3_004187 CCN(CC)c1ccc(/C=C/2\N(C)C(=N)NC2=O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 O08 compound treatment 0.345 0.367 0.86 0.2 0.211 0.58 -0.055 -0.0348421423537703 -0.071779435467414 0.7906 0.7594 3119882 ChemDiv3_004188 CC(O)CN1C(=O)/C(=C/c2ccc(o2)c3ccc(Br)cc3)/C(=C(C#N)C1=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 O09 compound treatment -0.08 -0.0583 -0.14 0.174 0.185 0.51 -0.171 -0.15084214235377 -0.310754824227314 0.0341 0.0559 3023665 ChemDiv3_004189 CSC1=N/C(=C\c2ccc(Br)cc2)/C(=O)S1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 O10 compound treatment 0.56 0.582 1.37 0.6 0.611 1.68 0.676 0.69615785764623 1.4341775402523 2.5866 0.9961 1520777 ChemDiv3_004190 CN1C(=O)C(C2CC1(C)Oc3ccccc23)C(=O)NC(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 O11 compound treatment 0.692 0.714 1.68 0.333 0.344 0.94 1.263 1.28315785764623 2.34844183191395 2.8702 0.945 1527053 ChemDiv3_004191 O=C(CN1CC(=O)Oc2ccccc12)OCC(=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 O12 compound treatment 2.889 2.91 3.63 1.257 1.27 3.1 2.302 2.32215785764623 2.96542095573422 5.6008 0.9961 3120033 ChemDiv3_004192 CCn1c2ccccc2c3cc(CNCCc4ccc(Cl)cc4)ccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 O13 compound treatment 0.676 0.698 1.64 0.148 0.159 0.44 0.389 0.40915785764623 0.84291946633772 1.6857 0.8892 1472912 ChemDiv3_004193 O=C(NC1(CCCCC1)C#N)c2cc3ccccc3oc2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 O14 compound treatment 0.692 0.714 1.68 0.667 0.678 1.86 1.351 1.37115785764623 2.41966676444907 3.4411 0.9877 3120034 ChemDiv3_004194 CCCN(CCC)C1=C(N(C)S(=O)(=O)c2ccccc12)C(=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 O15 compound treatment 0.348 0.37 0.87 0.72 0.731 2.01 0.848 0.86815785764623 1.7885203580687 2.6936 0.9533 3120035 ChemDiv3_004195 CS(=O)(=O)N1N=C(CC1c2cc3ccccc3nc2Cl)c4ccc(Br)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 O16 compound treatment 0.375 0.397 0.93 0.083 0.0935 0.26 0.219 0.23915785764623 0.492696913844763 0.9716 0.8946 1484690 ChemDiv3_004196 OC(=O)CCNc1ncnc2sc3CCCCc3c12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 O17 compound treatment 0.087 0.109 0.26 0.087 0.0975 0.27 0.424 0.44415785764623 0.915024109498034 0.8306 0.8414 3120036 ChemDiv3_004197 C=CCN1[C@H]2CS(=O)(=O)C[C@H]2NC1=S 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 O18 compound treatment -0.355 -0.333 -0.78 -0.045 -0.0345 -0.09 -0.167 -0.14684214235377 -0.302514293580421 -0.6821 -0.8064 1564957 ChemDiv3_004198 CCOc1ccc(cc1)C2C3=C(CCCC3=O)NC4=C2C(=O)CCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 O19 compound treatment 2.194 2.22 3.33 1.36 1.37 3.21 2.0 2.02015785764623 2.82604773894042 5.4125 0.9976 3023723 ChemDiv3_004199 CC1=CS(=O)(=O)CC1Sc2nc3ccccc3[nH]2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 O20 compound treatment 0.089 0.111 0.26 0.321 0.332 0.91 0.114 0.13415785764623 0.276382984363819 0.8358 0.8469 1479636 ChemDiv3_004200 Cc1oc(cc1COc2ccc3c4CCCCc4c(=O)oc3c2)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 O21 compound treatment 0.0 0.0217 0.05 0.75 0.761 2.09 -0.028 -0.0078421423537703 -0.0161558536008856 1.2266 0.5868 3023725 ChemDiv3_004201 Cc1nc2sc3CCCCc3c2c4nnc(SCC(=O)c5ccccc5)n14 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 O22 compound treatment 0.0 0.0217 0.05 -0.125 -0.114 -0.31 -0.286 -0.26584214235377 -0.54767008032549 -0.4684 -0.7392 3120037 ChemDiv3_004202 CC1CCC2(CC1)NN(C(=S)N2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 O23 mock treatment 0.0 0.0217 0.05 -0.081 -0.0705 -0.19 0.14 0.16015785764623 0.329946433568625 0.1081 0.2802 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 O24 mock treatment -0.324 -0.302 -0.71 0.042 0.0525 0.14 0.341 0.36115785764623 0.744033098575003 0.1023 0.0984 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 P01 compound treatment 0.071 0.0927 0.22 0.2 0.211 0.58 0.0 0.0201578576462297 0.0415278609273661 0.4838 0.7809 3120038 ChemDiv3_004203 COCCN1C(=O)N(C(=O)/C(=C\c2cc(C)n(c2C)c3ccncc3)/C1=O)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 P02 compound treatment 0.64 0.662 1.56 0.583 0.594 1.63 -0.211 -0.19084214235377 -0.393160130696245 1.6133 0.7049 3023728 ChemDiv3_004204 CCc1c(C)[n+]([O-])c2CCCCCc2[n+]1[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 P03 compound treatment 0.12 0.142 0.33 -0.167 -0.156 -0.43 -0.143 -0.12284214235377 -0.253071109699062 -0.2019 -0.3366 3023729 ChemDiv3_004205 COC(=O)c1ccc(OCC(O)Cn2c(C)[n+](C)c3ccccc23)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 P04 compound treatment 0.24 0.262 0.62 0.48 0.491 1.35 0.433 0.45315785764623 0.933565303453544 1.6726 0.955 3120039 ChemDiv3_004206 CCn1cc(C(=O)O)c(=O)c2cc(F)c(cc12)N3CCN(CC3)C(=O)c4ccc(F)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 P05 compound treatment 0.318 0.34 0.8 -0.125 -0.114 -0.31 0.103 0.12315785764623 0.253721525084863 0.4262 0.476 3023733 ChemDiv3_004207 O=C(ON1C(=O)c2ccccc2C1=O)c3ccco3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 P06 compound treatment 0.148 0.17 0.4 -0.08 -0.0695 -0.19 -0.026 -0.0058421423537703 -0.0120355882774391 0.1133 0.256 1192417 ChemDiv3_004208 COc1cc(cc(OC)c1OC)C2C3=C(CCCC3=O)Nc4[nH]c(=O)[nH]c(=O)c24 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 P07 compound treatment 1.481 1.5 2.88 1.36 1.37 3.21 1.364 1.38415785764623 2.42977807392512 4.9192 0.9937 3120040 ChemDiv3_004209 CC(=O)Nc1ccc(cc1)S(=O)(=O)N=C2NCN(CCOC(=O)c3ccccc3)CN2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 P08 compound treatment 1.214 1.24 2.64 0.889 0.9 2.47 -0.078 -0.0578421423537703 -0.119162486687049 2.8807 0.7966 3023735 ChemDiv3_004210 COC(=O)c1c(C)nn(c1NC(=O)C(C)Oc2ccc(Cl)cc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 P09 compound treatment 0.885 0.907 2.13 1.148 1.16 2.97 0.771 0.79115785764623 1.62989014311601 3.8888 0.9709 1521251 ChemDiv3_004211 Cc1cc2nnn(c3nc(C)nc4sc5CCCCc5c34)c2cc1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 P10 compound treatment 0.143 0.165 0.39 0.37 0.381 1.05 -0.055 -0.0348421423537703 -0.071779435467414 0.7859 0.7033 3023737 ChemDiv3_004212 CSc1nc(C)cc(NC(=O)N)n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 P11 compound treatment 0.676 0.698 1.64 0.429 0.44 1.21 0.684 0.70415785764623 1.45065860154609 2.4824 0.9924 1165643 ChemDiv3_004213 CC(C)(C)c1ccc(cc1)c2cc3ccccn3c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 P12 compound treatment 0.457 0.479 1.13 0.35 0.361 0.99 0.589 0.60915785764623 1.25494599868237 1.9466 0.9954 1379043 ChemDiv3_004214 Fc1ccccc1Nc2nc3ccccc3nc2NS(=O)(=O)c4ccc(Cl)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 P13 compound treatment 0.731 0.753 1.77 0.267 0.278 0.76 0.2 0.22015785764623 0.453554393272021 1.7244 0.8707 3120041 ChemDiv3_004215 Cc1cc(C(=O)CSc2ncnc3sc4CCCCc4c23)c(C)n1Cc5ccco5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 P14 compound treatment 0.28 0.302 0.71 0.12 0.131 0.36 0.289 0.30915785764623 0.636906200165392 0.9845 0.9664 3024070 ChemDiv3_004216 CN1C(=O)/C(=C/Nc2cccc(Cl)c2)/c3ccccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 P15 compound treatment 0.192 0.214 0.5 0.519 0.53 1.46 0.0 0.0201578576462297 0.0415278609273661 1.1542 0.7495 1257595 ChemDiv3_004217 OC(=O)CSc1nnc-2c(OC3(CCCC3)Nc4ccccc42)n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 P16 compound treatment 0.16 0.182 0.43 -0.077 -0.0665 -0.18 0.0 0.0201578576462297 0.0415278609273661 0.1653 0.3542 3024074 ChemDiv3_004218 CN1C(=O)/C(=C\Nc2cccc(CO)c2)/c3ccccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 P17 compound treatment 0.227 0.249 0.58 0.304 0.315 0.86 -0.032 -0.0118421423537703 -0.0243963842477787 0.8226 0.788 3120042 ChemDiv3_004219 Cc1ccc(Oc2ncnc3sccc23)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 P18 compound treatment 0.12 0.142 0.33 0.25 0.261 0.72 0.091 0.11115785764623 0.228999933144184 0.7379 0.8975 3024079 ChemDiv3_004220 CC1=N/C(=C/c2cc3ccccc3nc2Sc4ccc(C)cc4)/C(=O)O1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 P19 compound treatment 0.462 0.484 1.14 0.625 0.636 1.75 0.516 0.53615785764623 1.10455631437658 2.3028 0.9763 1244804 ChemDiv3_004221 COc1ccc(cc1OC)C(=O)Nn2c(C)nnc2n3nc(C)cc3C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 P20 compound treatment 0.767 0.789 1.86 0.667 0.678 1.86 0.455 0.47515785764623 0.978888222011456 2.7112 0.9667 3120043 ChemDiv3_004222 CC(C)CN(CC(C)C)CN1CC(COc2ccccc2C)OC1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 P21 compound treatment -0.161 -0.139 -0.33 0.036 0.0465 0.13 -0.109 -0.0888421423537703 -0.183026599200471 -0.2211 -0.5574 3023284 ChemDiv3_004223 COC(=O)C1=CN(C=C(C1c2cccc(OC)c2)C(=O)OC)C3(CC4CC5CC(C4)C3)C5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 P22 compound treatment 0.71 0.732 1.72 0.531 0.542 1.49 -0.018 0.0021578576462297 0.00444547301634711 1.8554 0.8155 1820755 ChemDiv3_004224 O=C(CSc1nnnn1c2ccccc2)N3c4ccccc4CCc5ccccc35 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 P23 mock treatment -0.054 -0.0323 -0.08 0.133 0.144 0.39 0.244 0.26415785764623 0.544200230387845 0.498 0.7362 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2012 P24 mock treatment 0.12 0.142 0.33 -0.103 -0.0925 -0.25 -0.262 -0.24184214235377 -0.498226896444132 -0.2419 -0.3716 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 A01 compound treatment -0.407 -0.385 -0.91 -0.522 -0.511 -1.41 -0.393 -0.37284214235377 -0.768104275129881 -1.7782 -0.9663 3027680 ChemDiv3_007041 FC(F)(F)c1cc(nc(SCCCC(=O)NC2CCCC2)n1)c3ccco3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 A02 compound treatment -0.75 -0.728 -1.71 -0.52 -0.509 -1.4 -0.209 -0.18884214235377 -0.389039865372798 -2.0221 -0.9001 3118293 ChemDiv3_007042 CC(C)CCNC(=O)c1c(C)oc2C(=O)c3ccccc3C(=O)c12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 A03 compound treatment 0.423 0.445 1.05 0.333 0.344 0.94 0.217 0.23715785764623 0.488576648521317 1.431 0.9596 1788862 ChemDiv3_007043 O=C(Nc1cccnc1)c2nc3ncccn3n2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 A04 compound treatment 0.5 0.522 1.23 0.238 0.249 0.68 0.176 0.19615785764623 0.404111209390662 1.3361 0.9143 1875739 ChemDiv3_007044 OC(=O)c1ccc(NS(=O)(=O)c2cc3C(=O)NC(=O)c4cccc(c2)c43)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 A05 compound treatment -0.217 -0.195 -0.46 -0.2 -0.189 -0.52 -0.37 -0.34984214235377 -0.720721223910246 -0.982 -0.9812 3027681 ChemDiv3_007045 COC(=O)CSC1=C(C#N)C(=O)NC(S1)/C=C/c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 A06 compound treatment 0.136 0.158 0.37 0.15 0.161 0.44 0.179 0.19915785764623 0.410291607375832 0.7057 0.9975 3118294 ChemDiv3_007046 COc1ccc2[nH]c(SCc3cnc(C)nc3N)nc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 A07 compound treatment 0.522 0.544 1.28 0.25 0.261 0.72 0.481 0.50115785764623 1.03245167121626 1.7478 0.9749 3027682 ChemDiv3_007047 CCSC1=C(C#N)C(=O)NC(CO)S1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 A08 compound treatment 0.24 0.262 0.62 0.13 0.141 0.39 0.433 0.45315785764623 0.933565303453544 1.1173 0.9445 3118295 ChemDiv3_007048 Clc1ccc(cc1)C2C3=C(Nc4ccccc4S2(=O)=O)c5ccccc5C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 A09 compound treatment 0.28 0.302 0.71 0.304 0.315 0.86 0.6 0.62015785764623 1.27760745796133 1.6463 0.9696 3118296 ChemDiv3_007049 CC1(C)OC[C@H](O1)[C@H](O)P(=O)(c2ccccc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 A10 compound treatment 0.484 0.506 1.19 0.704 0.715 1.96 0.69 0.71015785764623 1.46301939751643 2.665 0.979 3027683 ChemDiv3_007050 CC(C)N1CNC(=NC1)Nc2nc3ccccc3o2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 A11 compound treatment 0.5 0.522 1.23 1.143 1.15 2.97 1.133 1.15315785764623 2.23343834395965 3.7107 0.9488 3118297 ChemDiv3_007051 CCOc1ccc(cc1)C2Nn3c(nnc3SC2C(=O)N4C(C)CCCC4C)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 A12 compound treatment 0.37 0.392 0.92 0.621 0.632 1.74 1.216 1.23615785764623 2.30828971041552 2.8665 0.9457 3027684 ChemDiv3_007052 CC(C)CCN1C(=O)c2ccc(cc2C1=O)C3(CC4CC5CC(C4)C3)C5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 A13 compound treatment -0.69 -0.668 -1.57 -0.375 -0.364 -1.0 -0.186 -0.16584214235377 -0.341656814153163 -1.6832 -0.8881 3118298 ChemDiv3_007053 CCCn1cc(C(CC(=O)O)C(=O)O)c2ccccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 A14 compound treatment 0.074 0.0957 0.23 0.042 0.0525 0.14 0.057 0.0771578576462297 0.158955422645593 0.305 0.9807 1748461 ChemDiv3_007054 CCOC(=O)c1cnc(SCC(=O)N2CCc3ccccc23)nc1N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 A15 compound treatment 0.435 0.457 1.07 0.3 0.311 0.85 0.2 0.22015785764623 0.453554393272021 1.3747 0.9514 3027685 ChemDiv3_007055 COc1ccc(cc1)N2CCc3c2n4c5ccccc5nc4c(C#N)c3C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 A16 compound treatment 0.235 0.257 0.6 0.13 0.141 0.39 0.4 0.42015785764623 0.865580925616676 1.0713 0.9533 3118299 ChemDiv3_007056 O=C(CSc1nc2ccccc2nc1N3CCOCC3)NCc4ccc5OCOc5c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 A17 compound treatment 0.261 0.283 0.66 -0.143 -0.132 -0.36 -0.133 -0.11284214235377 -0.232469783081829 0.0396 0.0499 3027686 ChemDiv3_007057 Cn1c(=O)[nH]c(=O)c2n(CC=C)cnc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 A18 compound treatment 0.478 0.5 1.18 0.571 0.582 1.6 0.233 0.25315785764623 0.521538771108889 1.9023 0.9275 3118300 ChemDiv3_007058 Oc1ccc2c(CSc3cccc4cccnc34)cc(=O)oc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 A19 compound treatment -0.087 -0.0653 -0.15 -0.045 -0.0345 -0.09 0.143 0.16315785764623 0.336126831553794 0.0507 0.1328 1612422 ChemDiv3_007059 Cc1cc(O)nc(SCc2cn3c(C)cc(C)nc3n2)n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 A20 compound treatment 0.0 0.0217 0.05 0.043 0.0535 0.15 0.103 0.12315785764623 0.253721525084863 0.2608 0.8762 3027740 ChemDiv3_007060 CN(C)C1=NC(N=C(O1)c2ccccc2)(C(F)(F)F)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 A21 compound treatment 0.423 0.445 1.05 0.435 0.446 1.22 0.552 0.57215785764623 1.17872109019861 1.9913 0.9978 3118301 ChemDiv3_007061 S1C(C(=Nc2ccccc12)c3ccccc3)c4nc5ccccc5[nH]4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 A22 compound treatment 0.433 0.455 1.07 0.52 0.531 1.46 0.467 0.48715785764623 1.00360981395214 2.0386 0.9858 3027741 ChemDiv3_007062 CN(C)C1=NC(c2c(C)nn(c2O1)c3ccccc3)(C(F)(F)F)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 A23 mock treatment 0.0 0.0217 0.05 -0.143 -0.132 -0.36 -0.036 -0.0158421423537703 -0.0326369148946718 -0.1996 -0.5409 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 A24 mock treatment 0.038 0.0597 0.14 0.0 0.0105 0.03 0.132 0.15215785764623 0.313465372274838 0.2787 0.8087 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 B01 compound treatment -0.462 -0.44 -1.04 -0.065 -0.0545 -0.15 -0.4 -0.37984214235377 -0.782525203761944 -1.1363 -0.8695 1198210 ChemDiv3_007063 Oc1c(ccc2cccnc12)C(N3CCCC3)c4ccncc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 B02 compound treatment 0.261 0.283 0.66 0.226 0.237 0.65 0.469 0.48915785764623 1.00773007927558 1.341 0.978 1284982 ChemDiv3_007064 OCCNC(=O)c1ccc(cc1)N2C(=O)c3ccccc3C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 B03 compound treatment 0.12 0.142 0.33 0.087 0.0975 0.27 0.067 0.0871578576462297 0.179556749262825 0.4508 0.972 1247906 ChemDiv3_007065 CC(C)C(c1c(C)[nH]c2ccccc12)c3c(C)[nH]c4ccccc34 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 B04 compound treatment 0.0 0.0217 0.05 -0.083 -0.0725 -0.2 0.647 0.66715785764623 1.37443369306232 0.708 0.5095 3027742 ChemDiv3_007066 Cc1ccc(NC(=O)CSC(=N)N)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 B05 compound treatment 0.455 0.477 1.12 0.857 0.868 2.38 0.321 0.34115785764623 0.702830445340537 2.4294 0.8911 3118302 ChemDiv3_007067 COc1ccc2cc(sc(=O)c2c1OC)C(=O)Nc3ccc(O)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 B06 compound treatment 0.043 0.0647 0.15 0.455 0.466 1.28 0.077 0.0971578576462297 0.200158075880058 0.9419 0.7225 1627380 ChemDiv3_007068 CCN(CC)Cn1cnc2c(SC)ncnc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 B07 compound treatment 0.409 0.431 1.01 0.55 0.561 1.54 0.639 0.65915785764623 1.35795263176854 2.2582 0.9862 3118303 ChemDiv3_007069 CC1(C)C2(C)CCC1(C(=O)O)c3nc4ccc5ncccc5c4nc32 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 B08 compound treatment 0.435 0.457 1.07 0.48 0.491 1.35 0.333 0.35315785764623 0.727552037281216 1.8185 0.972 3027743 ChemDiv3_007070 Clc1ccc(CC2(C(=O)c3ccccc3C2=O)c4ccc(Cl)cc4)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 B09 compound treatment 0.25 0.272 0.64 0.652 0.663 1.82 0.244 0.26415785764623 0.544200230387845 1.7342 0.8651 3118304 ChemDiv3_007071 Cc1c(oc2CC(C)(C)CC(=O)c12)C(=O)N3CCc4ccccc34 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 B10 compound treatment 0.56 0.582 1.37 0.261 0.272 0.75 0.241 0.26115785764623 0.538019832402675 1.5314 0.9288 1618272 ChemDiv3_007072 CCN(CC)S(=O)(=O)c1ccc(cc1)C(=O)Nc2ccc3OC(C)(C)Oc3c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 B11 compound treatment -0.44 -0.418 -0.98 -0.125 -0.114 -0.31 -0.29 -0.26984214235377 -0.555910610972384 -1.0707 -0.9126 3027744 ChemDiv3_007073 Cc1ccc(cc1)S(=O)(=O)c2nc(c(NCc3ccco3)s2)S(=O)(=O)c4ccc(C)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 B12 compound treatment 0.821 0.843 1.98 0.739 0.75 2.06 1.018 1.03815785764623 2.12042895895704 3.5578 0.9996 3118305 ChemDiv3_007074 COc1ccc(cc1)C(=O)Nc2ccc(cc2)C(O)(C(F)(F)F)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 B13 compound treatment 0.875 0.897 2.11 0.217 0.228 0.63 0.385 0.40515785764623 0.834678935690827 2.0607 0.8758 3118306 ChemDiv3_007075 COc1ccc(cc1)C2C(=C(N)Oc3cc(C)n(CCc4ccc(OC)c(OC)c4)c(=O)c23)C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 B14 compound treatment 0.304 0.326 0.77 0.391 0.402 1.1 0.486 0.50615785764623 1.04275233452488 1.6813 0.9888 1516177 ChemDiv3_007076 O=C(NCc1ccc2OCOc2c1)c3ccc4c(=O)n(Cc5ccccc5)c(=S)[nH]c4c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 B15 compound treatment 0.167 0.189 0.44 0.083 0.0935 0.26 0.121 0.14115785764623 0.290803912995882 0.5725 0.9711 3118307 ChemDiv3_007077 CN(C)CCn1c(C)cc2OC(=C(C#N)C(c3ccncc3)c2c1=O)N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 B16 compound treatment -0.074 -0.0523 -0.12 0.043 0.0535 0.15 -0.03 -0.0098421423537703 -0.0202761189243322 0.0021 0.0111 3027745 ChemDiv3_007078 CCOc1ccc(NC(=O)CCNC(=O)c2cn(c3cccc(OC)c3)c(=O)c4ccccc24)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 B17 compound treatment 0.217 0.239 0.56 0.476 0.487 1.34 0.267 0.28715785764623 0.59158328160748 1.4375 0.918 3118308 ChemDiv3_007079 Fc1ccc(NP2(=O)COc3ccccc3OC2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 B18 compound treatment 0.4 0.422 0.99 0.167 0.178 0.49 0.167 0.18715785764623 0.385570015435153 1.077 0.9199 3118309 ChemDiv3_007080 CC1(C)CC(=O)C2=C(C1)N(CCN3CCOCC3)C4=C(C2c5cccc(Cl)c5)C(=O)CC(C)(C)C4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 B19 compound treatment -0.524 -0.502 -1.18 0.1 0.111 0.3 0.051 0.0711578576462297 0.146594626675253 -0.4223 -0.3436 3027746 ChemDiv3_007081 CC[n+]1c(/C=C/2\SC=CN2C)cc(C)c3cc(OC)c4ccccc4c13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 B20 compound treatment 0.522 0.544 1.28 0.227 0.238 0.65 0.366 0.38615785764623 0.795536415118084 1.5745 0.9592 3118310 ChemDiv3_007082 CCOC(=O)c1cnc2c(OC)cccc2c1N3CC(C)CC(C)C3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 B21 compound treatment 0.231 0.253 0.59 0.636 0.647 1.78 0.523 0.54315785764623 1.11897724300864 2.0149 0.9234 3027747 ChemDiv3_007083 S(c1ccc(/C=N/c2cccc3ccccc23)o1)c4nnnn4c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 B22 compound treatment 0.364 0.386 0.91 0.304 0.315 0.86 0.256 0.27615785764623 0.568921822328524 1.3513 0.9819 3118432 ChemDiv3_007084 CCOc1ccc2n(CC)/c(=N/C(=O)c3ccc(cc3)S(=O)(=O)N4CCCCC4C)/sc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 B23 mock treatment -0.083 -0.0613 -0.14 -0.217 -0.206 -0.57 -0.278 -0.25784214235377 -0.531189019031704 -0.7175 -0.9077 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 B24 mock treatment -0.034 -0.0123 -0.03 0.043 0.0535 0.15 -0.267 -0.24684214235377 -0.508527559752748 -0.2254 -0.4252 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 C01 compound treatment 0.563 0.585 1.38 0.043 0.0535 0.15 0.172 0.19215785764623 0.395870678743769 1.1076 0.7698 3027748 ChemDiv3_007085 FC(F)(F)c1cc(nc(OCC(=O)NCC=C)n1)c2cccs2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 C02 compound treatment 1.077 1.1 2.49 0.8 0.811 2.23 0.516 0.53615785764623 1.10455631437658 3.3626 0.9552 3118433 ChemDiv3_007086 Cc1oc2C(=O)c3ccccc3C(=O)c2c1C(=O)NCc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 C03 compound treatment 0.217 0.239 0.56 0.318 0.329 0.9 0.229 0.24915785764623 0.513298240461996 1.1417 0.9671 1788886 ChemDiv3_007087 CCOC(=O)c1c(NC(=O)c2nc3ncccn3n2)sc4CC(CC)CCc14 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 C04 compound treatment 0.333 0.355 0.83 0.5 0.511 1.4 0.364 0.38415785764623 0.791416149794638 1.7485 0.9639 3027749 ChemDiv3_007088 OC(=O)CCC(=O)N(Cc1cn(nc1c2cccnc2)c3ccccc3)Cc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 C05 compound treatment 0.0 0.0217 0.05 0.227 0.238 0.65 -0.184 -0.16384214235377 -0.337536548829716 0.2114 0.287 3118434 ChemDiv3_007089 COC(=O)CSC1=C(C#N)C(=O)NC(S1)c2ccccc2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 C06 compound treatment 0.567 0.589 1.38 0.182 0.193 0.53 0.182 0.20215785764623 0.416472005361002 1.3454 0.8738 3027750 ChemDiv3_007090 Cc1ccc(cc1)n2sc3ccccc3c2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 C07 compound treatment 0.412 0.434 1.02 0.217 0.228 0.63 0.143 0.16315785764623 0.336126831553794 1.144 0.9205 3118435 ChemDiv3_007091 Oc1ccccc1C2NC(=O)C(=C(SCc3ccccc3)S2)C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 C08 compound treatment -0.097 -0.0753 -0.18 0.481 0.492 1.35 -0.119 -0.0988421423537703 -0.203627925817704 0.5599 0.4065 3027751 ChemDiv3_007092 Cn1c2NCN(Cc2c(=O)n(C)c1=O)C3CCCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 C09 compound treatment 0.462 0.484 1.14 0.12 0.131 0.36 0.216 0.23615785764623 0.486516515859593 1.1449 0.8886 1528851 ChemDiv3_007093 CCOc1cccc2cc(c3nc4ccccc4s3)c(=O)oc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 C10 compound treatment 0.241 0.263 0.62 0.04 0.0505 0.14 0.054 0.0741578576462297 0.152775024660423 0.5251 0.8061 3118436 ChemDiv3_007094 C1NC(=NCN1C2CCCCCC2)Nc3nc4ccccc4s3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 C11 compound treatment 0.806 0.828 1.95 0.343 0.354 0.97 0.517 0.53715785764623 1.1066164470383 2.3239 0.952 3027752 ChemDiv3_007095 CCN(CC)C(=O)C1Sc2nnc(c3ccccc3)n2NC1c4ccc(C)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 C12 compound treatment 1.576 1.6 2.95 0.828 0.839 2.3 1.458 1.47815785764623 2.49998613271737 4.4772 0.9946 3118437 ChemDiv3_007096 CCC(=O)c1cn(CC(=O)NCCOc2ccc(Cl)cc2)c3ccccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 C13 compound treatment 0.727 0.749 1.76 0.44 0.451 1.24 0.367 0.38715785764623 0.797596547779808 2.1921 0.9548 3118438 ChemDiv3_007097 COc1ccc(cc1)N2C(=O)CC(C2=O)c3cn(Cc4ccccc4)c5ccccc35 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 C14 compound treatment 1.708 1.73 3.05 1.045 1.06 2.84 1.6 1.62015785764623 2.59726023823542 4.8972 0.9979 3027753 ChemDiv3_007098 Nc1c(C#N)cnc2c(c(COc3ccccc3)nn12)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 C15 compound treatment 0.292 0.314 0.74 0.2 0.211 0.58 0.633 0.65315785764623 1.3455918357982 1.5369 0.9371 3027754 ChemDiv3_007099 CC1=NNC(=O)C1CCc2ccncc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 C16 compound treatment 0.192 0.214 0.5 0.154 0.165 0.45 0.419 0.43915785764623 0.904723446189418 1.0736 0.9506 3118439 ChemDiv3_007100 O=C(CSc1nc2ccccc2nc1N3CCOCC3)N4CCC5(CC4)OCCO5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 C17 compound treatment 0.185 0.207 0.49 0.25 0.261 0.72 0.222 0.24215785764623 0.498877311829933 0.982 0.9831 3027755 ChemDiv3_007101 CSc1ccn(Cc2ccc(Cl)cc2)c(=O)n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 C18 compound treatment 1.355 1.38 2.77 1.05 1.06 2.85 0.458 0.47815785764623 0.985068619996626 3.8108 0.9314 3118440 ChemDiv3_007102 CCCOc1ccc(cc1)/C(=N\O)/C(C)(C)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 C19 compound treatment 0.122 0.144 0.34 0.5 0.511 1.4 0.414 0.43415785764623 0.894422782880802 1.5214 0.8962 3118441 ChemDiv3_007103 CCS(=O)(=O)Nc1cccc(c1)C(=O)CC2(O)C(=O)Nc3ccccc32 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 C20 compound treatment 0.133 0.155 0.36 0.0 0.0105 0.03 0.152 0.17215785764623 0.354668025509304 0.4315 0.848 3026802 ChemDiv3_007104 CC1=CC2=NC(NC(=O)N2C=C1)(C(F)(F)F)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 C21 compound treatment 0.385 0.407 0.96 0.32 0.331 0.91 0.41 0.43015785764623 0.886182252233909 1.5883 0.9995 3026803 ChemDiv3_007105 CCOc1ccc(cc1)C2C3=C(CCCC3=O)Nc4ncnn24 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 C22 compound treatment 0.323 0.345 0.81 0.56 0.571 1.57 0.722 0.74215785764623 1.52894364269157 2.256 0.9661 3118442 ChemDiv3_007106 CCC1=NC(C2=C(CC(C)(C)CC2=O)N1Cc3ccccc3)(C(F)(F)F)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 C23 mock treatment 0.1 0.122 0.29 0.0 0.0105 0.03 -0.086 -0.0658421423537703 -0.135643547980836 0.1036 0.3259 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 C24 mock treatment 0.026 0.0477 0.11 0.074 0.0845 0.23 0.153 0.17315785764623 0.356728158171027 0.4048 0.9196 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 D01 compound treatment 1.192 1.21 2.61 0.893 0.904 2.48 0.606 0.62615785764623 1.28996825393167 3.6879 0.963 1621903 ChemDiv3_007107 CN1CCN(CC1)C(c2c(C)[nH]c3ccccc23)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 D02 compound treatment 0.407 0.429 1.01 0.194 0.205 0.56 0.419 0.43915785764623 0.904723446189418 1.429 0.9743 3026804 ChemDiv3_007108 Cc1ccsc1/C=N/c2ccc(Cl)cc2C(=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 D03 compound treatment 0.654 0.676 1.59 0.5 0.511 1.4 0.71 0.73015785764623 1.50422205075089 2.5961 0.9987 1681432 ChemDiv3_007109 Cc1ccc(cc1)C(=O)OC(c2ccccc2)c3nccc4ccccc34 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 D04 compound treatment 0.44 0.462 1.09 0.433 0.444 1.22 0.367 0.38715785764623 0.797596547779808 1.7912 0.9859 1346036 ChemDiv3_007110 CCOc1nc(NC2CCCC2)nc(n1)N3CCC(C)CC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 D05 compound treatment 0.227 0.249 0.58 -0.208 -0.197 -0.54 0.107 0.12715785764623 0.261962055731756 0.1757 0.2093 3118443 ChemDiv3_007111 Cc1sc2N(CN(Cc2c1C)C(C)(C)C)C(=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 D06 compound treatment 0.208 0.23 0.54 0.391 0.402 1.1 0.4 0.42015785764623 0.865580925616676 1.4487 0.964 1643537 ChemDiv3_007112 CCOC(=O)N1N=C(C)CC1(O)c2cccnc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 D07 compound treatment 0.241 0.263 0.62 0.261 0.272 0.75 0.429 0.44915785764623 0.925324772806651 1.3218 0.9866 3118444 ChemDiv3_007113 O(c1ccc2nccnc2c1)c3ccc4nccnc4c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 D08 compound treatment 0.103 0.125 0.29 0.154 0.165 0.45 0.061 0.0811578576462297 0.167195953292486 0.5269 0.9338 3026805 ChemDiv3_007114 CN(C)c1ccc(cc1)c2nc(S)[nH]c(=O)c2C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 D09 compound treatment 0.267 0.289 0.68 0.407 0.418 1.15 0.559 0.57915785764623 1.19314201883068 1.7433 0.9744 3118445 ChemDiv3_007115 CN1CCN(CC1)C(=O)c2oc3CC(C)(C)CC(=O)c3c2C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 D10 compound treatment -0.967 -0.945 -2.22 -0.75 -0.739 -2.03 -1.143 -1.12284214235377 -2.31320377142234 -3.7926 -0.9986 1345726 ChemDiv3_007116 CC(C)(C)N1NC2(CCCCC2)NC1=S 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 D11 compound treatment 0.422 0.444 1.04 0.393 0.404 1.11 0.694 0.71415785764623 1.47125992816332 2.0922 0.9881 1384630 ChemDiv3_007117 CC(C)(C)c1cc(cc(c1O)C(C)(C)C)C(N2CCOCC2)c3ccc(O)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 D12 compound treatment 0.321 0.343 0.81 0.279 0.29 0.8 0.418 0.43815785764623 0.902663313527695 1.4459 0.9983 3118446 ChemDiv3_007118 Cc1ccccc1NC(=O)c2cnn3c(cc(nc23)c4ccco4)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 D13 compound treatment 0.741 0.763 1.79 0.37 0.381 1.05 0.222 0.24215785764623 0.498877311829933 1.9276 0.9026 1444379 ChemDiv3_007119 COC(=O)C1=C(N)Oc2cc(C)oc(=O)c2C1c3cccnc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 D14 compound treatment 0.462 0.484 1.14 0.444 0.455 1.25 0.2 0.22015785764623 0.453554393272021 1.6398 0.9374 1441733 ChemDiv3_007120 COc1ccc(NC(=O)c2ccc3c(=O)n(CCc4ccccc4)c(=S)[nH]c3c2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 D15 compound treatment 0.115 0.137 0.32 0.12 0.131 0.36 0.467 0.48715785764623 1.00360981395214 0.9721 0.8733 3026806 ChemDiv3_007121 COC(=O)C1=C(N)Oc2cc(C)n(Cc3ccccc3)c(=O)c2C1c4ccncc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 D16 compound treatment 0.057 0.0787 0.19 0.259 0.27 0.74 0.429 0.44915785764623 0.925324772806651 1.0687 0.8909 3118447 ChemDiv3_007122 COc1ccccc1n2cc(C(=O)NCC(=O)NCC3COc4ccccc4O3)c5ccccc5c2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 D17 compound treatment 0.5 0.522 1.23 0.739 0.75 2.06 0.353 0.37315785764623 0.768754690515682 2.3414 0.93 3026807 ChemDiv3_007123 Clc1ccc(cc1)N2CCN(CC2)P3(=O)COc4ccccc4OC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 D18 compound treatment 0.0 0.0217 0.05 0.273 0.284 0.78 0.207 0.22715785764623 0.467975321904084 0.7494 0.8233 3118448 ChemDiv3_007124 Nc1cc(OC(=O)c2ccccc2)nn1S(=O)(=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 D19 compound treatment -1.633 -1.61 -3.79 -0.88 -0.869 -2.39 -1.172 -1.15184214235377 -2.37294761861231 -4.9379 -0.9739 3026808 ChemDiv3_007125 COc1ccc2N(C)/C(=C/c3sc4ccccc4[n+]3C)/C=Cc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 D20 compound treatment -0.655 -0.633 -1.49 0.269 0.28 0.77 0.645 0.66515785764623 1.37031342773888 0.3744 0.1729 3118449 ChemDiv3_007126 CCOC(=O)c1cnc2ccc(OCC)cc2c1NC(C)CC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 D21 compound treatment 0.885 0.907 2.13 0.536 0.547 1.5 0.938 0.95815785764623 1.9739322976238 3.2381 0.9899 1344877 ChemDiv3_007127 O=C(C1CN(C(=O)C1)c2ccccc2)N(Cc3ccccc3)Cc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 D22 compound treatment 1.121 1.14 2.54 0.677 0.688 1.89 0.9 0.92015785764623 1.89564725647831 3.6521 0.9897 3026809 ChemDiv3_007128 CCn1/c(=N/C(=O)c2ccc(cc2)S(=O)(=O)N(C)C)/sc3ccccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 D23 mock treatment 0.03 0.0517 0.12 0.074 0.0845 0.23 -0.263 -0.24284214235377 -0.500287029105855 -0.0846 -0.1497 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 D24 mock treatment 0.349 0.371 0.87 -0.071 -0.0605 -0.17 0.2 0.22015785764623 0.453554393272021 0.6694 0.6715 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 E01 compound treatment -0.355 -0.333 -0.78 -0.417 -0.406 -1.12 -0.172 -0.15184214235377 -0.312814956889037 -1.2782 -0.9129 3118450 ChemDiv3_007129 CC1CCN(C(C)C1)C(=O)c2cc3nc(cc(n3n2)C(F)(F)F)c4ccco4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 E02 compound treatment -0.269 -0.247 -0.58 -0.087 -0.0765 -0.21 -0.207 -0.18684214235377 -0.384919600049352 -0.6795 -0.9326 3026810 ChemDiv3_007130 Cc1oc2C(=O)c3ccccc3C(=O)c2c1C(=O)NC4CCCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 E03 compound treatment 0.435 0.457 1.07 0.5 0.511 1.4 0.077 0.0971578576462297 0.200158075880058 1.5457 0.8692 3118451 ChemDiv3_007131 CN(C1CCCCC1)C(=O)c2cc3nc(cc(n3n2)C(F)(F)F)c4ccco4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 E04 compound treatment 0.259 0.281 0.66 0.048 0.0585 0.16 0.724 0.74415785764623 1.53306390801502 1.3592 0.8105 3118452 ChemDiv3_007132 CCc1nc(SCS(=O)(=O)c2ccc(C)cc2)c(C#N)c3CCCCc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 E05 compound treatment -0.261 -0.239 -0.56 -0.2 -0.189 -0.52 -0.148 -0.12784214235377 -0.263371773007679 -0.7777 -0.9592 3026811 ChemDiv3_007133 CCSC1=C(C#N)C(=O)NC(S1)/C=C/c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 E06 compound treatment 0.292 0.314 0.74 0.286 0.297 0.81 0.296 0.31615785764623 0.651327128797455 1.2725 0.9959 3118573 ChemDiv3_007134 OC(=O)c1ccn(Cn2cnc3ccccc23)n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 E07 compound treatment 0.182 0.204 0.48 0.273 0.284 0.78 0.345 0.36515785764623 0.752273629221896 1.1607 0.9802 3026812 ChemDiv3_007135 CC1NC(=O)C(=C(SCc2ccccc2)S1)C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 E08 compound treatment 0.286 0.308 0.72 0.333 0.344 0.94 0.152 0.17215785764623 0.354668025509304 1.1676 0.9407 3118574 ChemDiv3_007136 Clc1cccc(NC(=O)CC2N(CCNC2=O)C(=O)c3ccccc3)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 E09 compound treatment 0.174 0.196 0.46 0.13 0.141 0.39 -0.1 -0.0798421423537703 -0.164485405244961 0.3937 0.6321 3118575 ChemDiv3_007137 COc1ccc(cc1Cl)C2Nn3c(C)nnc3SC2C(=O)NCc4ccco4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 E10 compound treatment 0.739 0.761 1.79 0.5 0.511 1.4 1.029 1.04915785764623 2.1317474852111 3.0738 0.9862 3026813 ChemDiv3_007138 Clc1ccc(SCc2cc(=O)[nH]c(n2)N3CCN(Cc4ccc5OCOc5c4)CC3)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 E11 compound treatment 1.0 1.02 2.4 0.762 0.773 2.12 1.286 1.30615785764623 2.36754026294274 3.9801 0.9985 3118576 ChemDiv3_007139 Cc1ccc(cc1)C2Nn3c(nnc3SC2C(=O)NCC4CCCO4)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 E12 compound treatment 1.077 1.1 2.49 0.571 0.582 1.6 1.333 1.35315785764623 2.40549705405156 3.7505 0.9831 3026814 ChemDiv3_007140 CCOC(=O)C(C)N1c2cccc3cccc(c23)S1(=O)=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 E13 compound treatment 0.892 0.914 2.15 0.48 0.491 1.35 0.7 0.72015785764623 1.48362072413366 2.8757 0.9785 3118577 ChemDiv3_007141 CC(C)CN1CC(CC1=O)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 E14 compound treatment 0.061 0.0827 0.19 0.318 0.329 0.9 0.276 0.29615785764623 0.61012447556299 0.9857 0.8906 3026815 ChemDiv3_007142 Clc1ccc2OCC(=O)N(CC(=O)N3CCCC3)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 E15 compound treatment 0.44 0.462 1.09 0.316 0.327 0.9 0.552 0.57215785764623 1.17872109019861 1.8256 0.9939 1116771 ChemDiv3_007143 OC(=O)Cc1nc2ccccc2[nH]1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 E16 compound treatment 0.429 0.451 1.06 0.182 0.193 0.53 0.424 0.44415785764623 0.915024109498034 1.4458 0.9658 3118578 ChemDiv3_007144 Clc1ccc(CCNC(=O)CSc2nc3ccccc3nc2N4CCCC4)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 E17 compound treatment -0.333 -0.311 -0.73 -0.048 -0.0375 -0.1 -0.296 -0.27584214235377 -0.568271406942723 -0.8104 -0.8688 1549546 ChemDiv3_007145 Cn1c(NCc2ccco2)nc3n(C)c(=O)n(C)c(=O)c13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 E18 compound treatment 0.158 0.18 0.42 0.143 0.154 0.42 0.25 0.27015785764623 0.556561026358185 0.8089 0.9909 3118579 ChemDiv3_007146 Cc1ccc2c(C)nc(NC(=N)NS(=O)(=O)c3ccccc3)nc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 E19 compound treatment 0.591 0.613 1.44 0.429 0.44 1.21 0.094 0.11415785764623 0.235180331129354 1.6652 0.8787 3026816 ChemDiv3_007147 COc1ccc(NC(=O)C(C)C2SC(=O)NC2=O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 E20 compound treatment -0.08 -0.0583 -0.14 -0.042 -0.0315 -0.09 0.114 0.13415785764623 0.276382984363819 0.0304 0.0949 3118580 ChemDiv3_007148 Cc1cccc(c1)C2=NC(c3c(N2)n(C)c(=O)n(C)c3=O)(C(F)(F)F)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 E21 compound treatment 0.56 0.582 1.37 0.48 0.491 1.35 0.875 0.89515785764623 1.84414393993523 2.6329 0.9888 3026817 ChemDiv3_007149 CCC1=C(C(c2ccc(Br)cc2)n3ncnc3N1)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 E22 compound treatment 0.545 0.567 1.33 0.143 0.154 0.42 0.704 0.72415785764623 1.49186125478055 1.8745 0.9168 3118581 ChemDiv3_007150 CC1(C)CC(=O)C2=C(C1)N(Cc3ccco3)C(=O)NC2(C(F)(F)F)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 E23 mock treatment 0.231 0.253 0.59 -0.174 -0.163 -0.45 -0.143 -0.12284214235377 -0.253071109699062 -0.0623 -0.0791 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 E24 mock treatment -0.179 -0.157 -0.37 0.0 0.0105 0.03 -0.048 -0.0278421423537703 -0.0573585068353511 -0.2301 -0.6125 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 F01 compound treatment -0.033 -0.0113 -0.03 -0.16 -0.149 -0.41 0.143 0.16315785764623 0.336126831553794 -0.0584 -0.11 1293985 ChemDiv3_007151 Oc1c(ccc2cccnc12)C(Nc3cccc(Cl)c3)c4cccnc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 F02 compound treatment 1.4 1.42 2.81 1.545 1.56 3.39 2.528 2.54815785764623 3.05566940767861 5.3457 0.997 3118582 ChemDiv3_007152 CC(NC(=O)CSc1nc2ccc(/N=C/c3ccccc3O)cc2s1)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 F03 compound treatment 0.875 0.897 2.11 0.56 0.571 1.57 -0.226 -0.20584214235377 -0.424062120622094 1.8781 0.7055 1225945 ChemDiv3_007153 OC1(CCN(CC1C(=O)c2ccccc2)C3CCS(=O)(=O)C3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 F04 compound treatment 0.667 0.689 1.62 0.375 0.386 1.06 0.028 0.0481578576462297 0.0992115754556177 1.6042 0.8277 3118583 ChemDiv3_007154 O=C(CSc1nc2ccc(cc2s1)N3C(=O)c4ccccc4C3=O)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 F05 compound treatment 0.174 0.196 0.46 0.182 0.193 0.53 -0.071 -0.0508421423537703 -0.104741558054986 0.5107 0.7203 3026871 ChemDiv3_007155 CCN(CC)CCN1CN(C(=O)c2ccccc2)c3sc(C)c(C)c3C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 F06 compound treatment 0.739 0.761 1.79 0.478 0.489 1.34 0.357 0.37715785764623 0.776995221162575 2.2567 0.953 3118584 ChemDiv3_007156 CCOc1ccc(cc1)N2C(=O)/C(=C/c3cccs3)/C(=O)N(C2=S)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 F07 compound treatment 0.333 0.355 0.83 0.25 0.261 0.72 0.321 0.34115785764623 0.702830445340537 1.3008 0.9969 1868012 ChemDiv3_007157 CNC(=O)Cc1coc2ccc3ccccc3c12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 F08 compound treatment 0.043 0.0647 0.15 0.13 0.141 0.39 0.351 0.37115785764623 0.764634425192235 0.7522 0.8646 3118585 ChemDiv3_007158 O=C(CSc1ncccn1)Nc2nccs2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 F09 compound treatment 0.379 0.401 0.94 0.6 0.611 1.68 0.186 0.20615785764623 0.424712536007895 1.7579 0.8921 3026872 ChemDiv3_007159 Cc1ccc2cc3CCN(Cc4ccco4)c3nc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 F10 compound treatment 1.818 1.84 3.12 0.529 0.54 1.48 1.6 1.62015785764623 2.59726023823542 4.1562 0.9618 3118586 ChemDiv3_007160 CCOc1cccc(NC(=O)C2CC(=O)N(/N=C(\C)/c3ccc(Br)s3)C(=N)S2)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 F11 compound treatment 1.12 1.14 2.54 0.727 0.738 2.03 0.976 0.99615785764623 2.05221733876928 3.8212 0.9943 3118587 ChemDiv3_007161 CCOC(=O)c1ccc2nc(nc(NCCCc3ccccc3)c2c1)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 F12 compound treatment 0.429 0.451 1.06 0.913 0.924 2.54 0.977 0.99715785764623 2.05427747143101 3.2632 0.9506 1635368 ChemDiv3_007162 O=C(NCc1ccccc1)c2ccc3c(=O)n(CCc4ccccc4)c(SCC#N)nc3c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 F13 compound treatment 0.452 0.474 1.11 0.259 0.27 0.74 0.296 0.31615785764623 0.651327128797455 1.447 0.9724 3118588 ChemDiv3_007163 Cc1cc2OC(=C(C#N)C(c3cccc(F)c3)c2c(=O)n1CCN4CCOCC4)N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 F14 compound treatment 0.32 0.342 0.8 0.205 0.216 0.59 0.303 0.32315785764623 0.665748057429518 1.1903 0.992 1650732 ChemDiv3_007164 COc1ccc(OC)c(c1)n2c(=O)c3ccc(cc3[nH]c2=S)C(=O)NCc4ccc(F)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 F15 compound treatment 0.038 0.0597 0.14 0.292 0.303 0.83 0.563 0.58315785764623 1.20138254947757 1.2546 0.8548 3026873 ChemDiv3_007165 CC(C)c1ccc(cc1)C2C(=C(N)Oc3cc(C)[nH]c(=O)c23)C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 F16 compound treatment 0.125 0.147 0.34 0.091 0.102 0.28 0.103 0.12315785764623 0.253721525084863 0.5068 0.9915 1236286 ChemDiv3_007166 O=C(CCN1C(=O)C2CC=CCC2C1=O)N3CCN(CC3)c4ccccn4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 F17 compound treatment 0.478 0.5 1.18 0.636 0.647 1.78 0.615 0.63515785764623 1.30850944788718 2.4598 0.9839 3026874 ChemDiv3_007167 O=P1(COc2ccccc2OC1)Nc3ccccn3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 F18 compound treatment 0.292 0.314 0.74 0.286 0.297 0.81 0.25 0.27015785764623 0.556561026358185 1.2178 0.9884 3026875 ChemDiv3_007168 COc1ccc(cc1)S(=O)(=O)n2nc(OC(=O)C(C)(C)C)cc2N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 F19 compound treatment 0.15 0.172 0.4 -0.045 -0.0345 -0.09 -0.206 -0.18584214235377 -0.382859467387628 -0.0426 -0.0754 3118589 ChemDiv3_007169 COc1cccc(c1)C(=O)NC(NCC2CCCO2)(C(F)(F)F)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 F20 compound treatment 0.56 0.582 1.37 0.043 0.0535 0.15 0.31 0.33015785764623 0.680168986061581 1.2676 0.8258 1723594 ChemDiv3_007170 CCOC(=O)c1cnc2ccc(OCC)cc2c1N(C)Cc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 F21 compound treatment 1.292 1.31 2.71 0.19 0.201 0.55 0.537 0.55715785764623 1.14781910027276 2.5467 0.85 1579177 ChemDiv3_007171 OP(=O)(CN1CCCCC1)CN2CCCCCC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 F22 compound treatment 0.478 0.5 1.18 0.059 0.0695 0.19 0.171 0.19115785764623 0.393810546082046 1.0163 0.8103 3118590 ChemDiv3_007172 CC1CN(CC(C)O1)S(=O)(=O)c2ccc(cc2)C(=O)/N=c\3/sc4cccc(Cl)c4n3C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 F23 mock treatment 0.12 0.142 0.33 -0.091 -0.0805 -0.22 -0.028 -0.0078421423537703 -0.0161558536008856 0.0554 0.1385 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 F24 mock treatment -0.129 -0.107 -0.25 -0.042 -0.0315 -0.09 -0.068 -0.0478421423537703 -0.0985611600698166 -0.2526 -0.8878 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 G01 compound treatment 0.8 0.822 1.93 0.56 0.571 1.57 0.679 0.69915785764623 1.44035793823747 2.8527 0.9921 3026876 ChemDiv3_007173 COc1ccc(cc1OC)c2cc(nc(SCC(=O)N3CCCCCC3)n2)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 G02 compound treatment -0.208 -0.186 -0.44 0.0 0.0105 0.03 -0.074 -0.0538421423537703 -0.110921956040156 -0.3004 -0.663 3118591 ChemDiv3_007174 Cc1oc2C(=O)c3ccccc3C(=O)c2c1C(=O)NCCc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 G03 compound treatment 0.25 0.272 0.64 -0.192 -0.181 -0.5 0.097 0.11715785764623 0.241360729114524 0.2204 0.2607 3026877 ChemDiv3_007175 CSc1ccccc1NC(=O)c2cnn3c(cc(nc23)c4ccco4)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 G04 compound treatment -0.2 -0.178 -0.42 -0.2 -0.189 -0.52 -0.125 -0.10484214235377 -0.215988721788043 -0.6675 -0.95 3118592 ChemDiv3_007176 CC1(C)CC(CCO1)N(Cc2cccs2)C(=O)c3ccco3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 G05 compound treatment -0.56 -0.538 -1.27 -0.182 -0.171 -0.47 -0.6 -0.57984214235377 -1.1945517361066 -1.6929 -0.9386 3118593 ChemDiv3_007177 CCSC1=C(C#N)C(=O)NC(S1)c2ccco2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 G06 compound treatment 0.071 0.0927 0.22 -0.158 -0.147 -0.41 -0.097 -0.0768421423537703 -0.158305007259792 -0.1995 -0.41 3026878 ChemDiv3_007178 OC(=O)/C=C/c1ccc2c(onc2c1)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 G07 compound treatment -0.074 -0.0523 -0.12 -0.348 -0.337 -0.93 -0.067 -0.0468421423537703 -0.0965010274080934 -0.6622 -0.7042 3118594 ChemDiv3_007179 Cc1csc2nc(=O)c(nn12)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 G08 compound treatment 0.033 0.0547 0.13 0.04 0.0505 0.14 0.2 0.22015785764623 0.453554393272021 0.4163 0.847 3026879 ChemDiv3_007180 CC(=O)NC1C(=O)Nc2c1cccc2C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 G09 compound treatment 0.852 0.874 2.06 0.44 0.451 1.24 -0.041 -0.0208421423537703 -0.0429375782032882 1.8765 0.782 3118595 ChemDiv3_007181 Cc1cccc(NC(=O)C2Sc3nnc(c4ccccc4)n3NC2c5ccccc5)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 G10 compound treatment 0.533 0.555 1.3 0.792 0.803 2.21 0.568 0.58815785764623 1.21168321278619 2.7261 0.9618 3118596 ChemDiv3_007182 CCC(=O)N1CCNC(=O)C1CC(=O)Nc2ccc(C)c(Cl)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 G11 compound treatment 0.345 0.367 0.86 0.16 0.171 0.47 0.279 0.29915785764623 0.61630487354816 1.1244 0.9701 1170868 ChemDiv3_007183 Cn1c(=O)c(Nc2ccccc2)c3-c4ccccc4C(=O)c5cccc1c53 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 G12 compound treatment 1.179 1.2 2.6 0.719 0.73 2.0 0.052 0.0721578576462297 0.148654759336976 2.7453 0.835 3026880 ChemDiv3_007184 CCc1nnc2sc(nn12)c3ccc(N)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 G13 compound treatment 0.771 0.793 1.86 0.458 0.469 1.29 0.654 0.67415785764623 1.38885462169439 2.6217 0.9865 3118721 ChemDiv3_007185 CC(C)(CO)C1(CC2CC3CC(C2)C1)C3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 G14 compound treatment 0.16 0.182 0.43 0.2 0.211 0.58 -0.074 -0.0538421423537703 -0.110921956040156 0.5167 0.71 3118722 ChemDiv3_007186 Cn1cccc1CNCCc2ccc(F)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 G15 compound treatment -0.25 -0.228 -0.54 0.043 0.0535 0.15 3.395 3.41515785764623 3.3242014046742 1.694 0.5026 3026881 ChemDiv3_007187 Oc1cccnc1NC(=O)CCC2COc3ccccc3O2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 G16 compound treatment 0.148 0.17 0.4 0.125 0.136 0.37 0.057 0.0771578576462297 0.158955422645593 0.5372 0.9449 3118723 ChemDiv3_007188 CC1CN(CC(C)O1)c2nc3ccccc3nc2SCC(=O)NCc4ccccc4Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 G17 compound treatment 0.429 0.451 1.06 1.174 1.18 3.0 0.414 0.43415785764623 0.894422782880802 2.8632 0.8652 3118724 ChemDiv3_007189 Cc1ccc(NC(=O)c2ccc(CSc3ncnc4[nH]cnc34)cc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 G18 compound treatment 0.48 0.502 1.18 0.409 0.42 1.15 0.5 0.52015785764623 1.071594191789 1.9656 0.9992 3026882 ChemDiv3_007190 CCOC(=O)c1cnc(Nc2nc3ccccc3s2)nc1CSc4ncccn4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 G19 compound treatment 0.172 0.194 0.46 0.364 0.375 1.03 0.355 0.37515785764623 0.772874955839128 1.3034 0.9547 3118725 ChemDiv3_007191 CC(C1SC(=O)NC1=O)C(=O)Nc2nccs2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 G20 compound treatment 0.31 0.332 0.78 0.286 0.297 0.81 -0.119 -0.0988421423537703 -0.203627925817704 0.8033 0.7008 3026883 ChemDiv3_007192 FC(F)(F)C1(N=C(NC(=N1)c2ccccc2)c3ccccc3)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 G21 compound treatment 0.241 0.263 0.62 0.269 0.28 0.77 -0.043 -0.0228421423537703 -0.0470578435267347 0.773 0.7833 3026933 ChemDiv3_007193 NC(=O)c1cc(C(=O)Nc2ccccc2)c(N)nc1SCC=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 G22 compound treatment 0.188 0.21 0.49 0.407 0.418 1.15 0.225 0.24515785764623 0.505057709815103 1.2387 0.9196 3118726 ChemDiv3_007194 CC1=C(C#N)C(N=C(N1)C2CCCCC2)(C(F)(F)F)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 G23 mock treatment 0.067 0.0887 0.21 0.0 0.0105 0.03 0.139 0.15915785764623 0.327886300906901 0.3264 0.8377 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 G24 mock treatment -0.027 -0.00535 -0.01 0.313 0.324 0.89 -0.083 -0.0628421423537703 -0.129463149995666 0.4313 0.48 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 H01 compound treatment 1.143 1.16 2.56 1.069 1.08 2.87 0.29 0.31015785764623 0.638966332827116 3.5072 0.8987 1322971 ChemDiv3_007195 CC(C)c1ccc(cc1)C(Nc2nccs2)c3c(C)[nH]c4ccccc34 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 H02 compound treatment -0.786 -0.764 -1.8 -0.821 -0.81 -2.23 -0.906 -0.88584214235377 -1.82495233059392 -3.3775 -0.995 3118727 ChemDiv3_007196 Cc1ccc(cc1)N(CC(=O)NCc2ccco2)S(=O)(=O)c3ccc(C)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 H03 compound treatment 0.577 0.599 1.41 0.44 0.451 1.24 0.156 0.17615785764623 0.362908556156197 1.7374 0.9097 1679882 ChemDiv3_007197 Cc1[nH]c2ccccc2c1C(O)c3cccnc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 H04 compound treatment 0.179 0.201 0.47 0.68 0.691 1.9 0.536 0.55615785764623 1.14575896761104 2.0295 0.8955 3118728 ChemDiv3_007198 COc1ccc(CN/C(=N\c2ccccc2)/SC3CC(=O)NC3=O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 H05 compound treatment -0.24 -0.218 -0.51 0.0 0.0105 0.03 -0.235 -0.21484214235377 -0.442603314577603 -0.5354 -0.7889 3118729 ChemDiv3_007199 Cc1sc2N(CN(Cc3ccco3)Cc2c1C)C(=O)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 H06 compound treatment 0.4 0.422 0.99 0.19 0.201 0.55 0.069 0.0891578576462297 0.183677014586272 0.9969 0.8672 3026934 ChemDiv3_007200 CCN1C(=O)/C(=C\C=C\2/Sc3ccc(Cl)cc3N2C)/SC1=S 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 H07 compound treatment 0.143 0.165 0.39 0.16 0.171 0.47 -0.031 -0.0108421423537703 -0.0223362515860555 0.4813 0.7911 3118730 ChemDiv3_007201 Cc1ccc2cc3CCN(c3nc2c1)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 H08 compound treatment 0.75 0.772 1.82 0.464 0.475 1.3 0.719 0.73915785764623 1.5227632447064 2.68 0.991 1574479 ChemDiv3_007202 O=C(CCSc1ccccc1)NC2(CC3CC4CC(C3)C2)C4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 H09 compound treatment 0.393 0.415 0.98 0.036 0.0465 0.13 0.5 0.52015785764623 1.071594191789 1.2557 0.8632 3118731 ChemDiv3_007203 Cc1ccc2cc3CCN(c3nc2c1)c4ccc(cc4)C(=O)NCc5ccco5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 H10 compound treatment 0.733 0.755 1.78 0.808 0.819 2.25 1.0 1.02015785764623 2.10166052265064 3.5369 0.9953 1738369 ChemDiv3_007204 CCC(NC(=O)c1cc(OC)c(OC)c(OC)c1)C2(CC3CC4CC(C3)C2)C4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 H11 compound treatment 0.294 0.316 0.74 0.143 0.154 0.42 0.303 0.32315785764623 0.665748057429518 1.0567 0.9758 3026935 ChemDiv3_007205 CCOC(=O)c1ccc2nc(nc(N3CC(C)OC(C)C3)c2c1)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 H12 compound treatment 1.471 1.49 2.87 0.538 0.549 1.51 0.719 0.73915785764623 1.5227632447064 3.4054 0.9512 1558178 ChemDiv3_007206 CCCCn1c(SCC(=O)OCC)nc2n(CCc3ccccc3)c(=S)sc2c1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 H13 compound treatment -0.483 -0.461 -1.09 -0.033 -0.0225 -0.06 -0.097 -0.0768421423537703 -0.158305007259792 -0.7536 -0.686 3118732 ChemDiv3_007207 Cc1cc2OC(=C(C#N)C(c3ccccc3)c2c(=O)n1CCCn4ccnc4)N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 H14 compound treatment 0.5 0.522 1.23 0.75 0.761 2.09 0.806 0.82615785764623 1.70199478627633 2.8977 0.9785 1230528 ChemDiv3_007208 COc1ccc(OC)c(c1)n2c(=O)c3ccc(cc3[nH]c2=S)C(=O)Nc4ccc(C)c(Cl)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 H15 compound treatment 0.481 0.503 1.18 0.692 0.703 1.93 0.089 0.10915785764623 0.224879667820737 1.9271 0.8471 3118733 ChemDiv3_007209 N(c1ccccc1)c2ccc(nn2)n3ccnc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 H16 compound treatment 0.333 0.355 0.83 0.481 0.492 1.35 0.517 0.53715785764623 1.1066164470383 1.9004 0.982 3026936 ChemDiv3_007210 CC(C)c1ccc(NC(=O)c2coc(=O)c3ccccc23)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 H17 compound treatment 0.24 0.262 0.62 0.167 0.178 0.49 0.3 0.32015785764623 0.659567659444348 1.0178 0.9924 3118734 ChemDiv3_007211 CC(C)c1ccc(C)c(OP2(=O)COc3ccccc3OC2)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 H18 compound treatment 0.292 0.314 0.74 0.571 0.582 1.6 0.207 0.22715785764623 0.467975321904084 1.6188 0.8888 3026937 ChemDiv3_007212 CCOC(=O)c1cnc2cc(ccc2c1N(C)Cc3ccccc3)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 H19 compound treatment 0.483 0.505 1.19 0.44 0.451 1.24 0.333 0.35315785764623 0.727552037281216 1.8202 0.977 3118735 ChemDiv3_007213 Cc1ccc(NC(=O)c2cccc(OC(=S)NCc3ccccc3)c2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 H20 compound treatment 0.269 0.291 0.68 0.815 0.826 2.27 -0.036 -0.0158421423537703 -0.0326369148946718 1.6856 0.7114 3118736 ChemDiv3_007214 CCOC(=O)c1cnc2ccc(OCC)cc2c1N3CCN(CC3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 H21 compound treatment 0.519 0.541 1.27 0.107 0.118 0.32 0.048 0.0681578576462297 0.140414228690083 1.0019 0.7591 3026938 ChemDiv3_007215 Cc1ccccc1/N=C/c2ccco2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 H22 compound treatment 0.552 0.574 1.35 0.179 0.19 0.52 1.114 1.13415785764623 2.21554699974115 2.359 0.8915 3118737 ChemDiv3_007216 CCn1/c(=N\C(=O)c2ccc(cc2)S(=O)(=O)N3CCCC3)/sc4c1ccc5ccccc45 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 H23 mock treatment -0.031 -0.00935 -0.02 -0.056 -0.0455 -0.12 0.364 0.38415785764623 0.791416149794638 0.3721 0.4643 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 H24 mock treatment -0.054 -0.0323 -0.08 0.053 0.0635 0.17 0.019 0.0391578576462297 0.0806703815001083 0.1035 0.5001 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 I01 compound treatment 0.649 0.671 1.58 0.458 0.469 1.29 0.323 0.34315785764623 0.706950710663984 2.0623 0.9568 3026939 ChemDiv3_007217 COc1ccc(cc1OC)c2cc(nc(SCC(=O)N3CCc4ccccc34)n2)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 I02 compound treatment 0.152 0.174 0.41 -0.043 -0.0325 -0.09 -0.258 -0.23784214235377 -0.489986365797239 -0.0985 -0.153 3118738 ChemDiv3_007218 Cc1oc2C(=O)c3ccccc3C(=O)c2c1C(=O)NCCCn4ccnc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 I03 compound treatment 0.615 0.637 1.5 0.75 0.761 2.09 0.889 0.90915785764623 1.87298579719936 3.1526 0.9911 3026940 ChemDiv3_007219 Cc1cc(nc(SCc2ccc(o2)C(=O)O)n1)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 I04 compound treatment 0.071 0.0927 0.22 0.409 0.42 1.15 0.2 0.22015785764623 0.453554393272021 1.0533 0.8374 3118739 ChemDiv3_007220 COc1ccc(Br)cc1C(=O)N2Cc3cc(OC)c(OC)cc3C4(CCCC4)C2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 I05 compound treatment 0.0 0.0217 0.05 0.227 0.238 0.65 -0.071 -0.0508421423537703 -0.104741558054986 0.3458 0.5215 3026941 ChemDiv3_007221 CCSC1=C(C#N)C(=O)NC(S1)c2ccc(OC)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 I06 compound treatment -0.189 -0.167 -0.39 -0.091 -0.0805 -0.22 0.065 0.0851578576462297 0.175436483939379 -0.2536 -0.5236 3118740 ChemDiv3_007222 Clc1ccc(cc1)c2onc3cc(ccc23)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 I07 compound treatment -0.833 -0.811 -1.91 -0.55 -0.539 -1.48 -0.741 -0.72084214235377 -1.48503044140958 -2.8151 -0.9925 3026942 ChemDiv3_007223 O=C/1Nc2ccccc2\C1=C\C=C\c3ccco3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 I08 compound treatment 0.154 0.176 0.41 0.261 0.272 0.75 2.022 2.04215785764623 2.83704107174699 2.3073 0.7788 3118741 ChemDiv3_007224 CCCn1c2ccc(C)cc2c3nnc(SCCN4CCOCC4)nc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 I09 compound treatment 0.231 0.253 0.59 0.619 0.63 1.73 0.429 0.44915785764623 0.925324772806651 1.8761 0.9153 3118742 ChemDiv3_007225 O=C(C1Sc2nnc(c3ccccc3)n2NC1c4ccccc4)N5CCCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 I10 compound treatment 0.6 0.622 1.46 0.2 0.211 0.58 0.455 0.47515785764623 0.978888222011456 1.7435 0.9412 3026943 ChemDiv3_007226 CCC(=O)N1C(CC(=O)Nc2ccc(F)cc2)C(=O)NC3CCCCC31 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 I11 compound treatment 0.346 0.368 0.86 0.455 0.466 1.28 0.839 0.85915785764623 1.76997916411319 2.2598 0.9621 1866671 ChemDiv3_007227 O=C1c2ccccc2-c3c(NCCc4ccccc4)c(=O)[nH]c5cccc1c35 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 I12 compound treatment 4.759 4.78 4.11 0.48 0.491 1.35 1.477 1.49715785764623 2.51358747357149 4.603 0.9199 3118743 ChemDiv3_007228 COC(=O)C1=C(C)OC(=C(C#N)C1c2cc(C)cc(Cn3ccc(n3)C(F)(F)F)c2C)N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 I13 compound treatment 0.138 0.16 0.38 -0.048 -0.0375 -0.1 -0.136 -0.11584214235377 -0.238650181066999 0.0196 0.043 3026944 ChemDiv3_007229 Nc1cccc(c1)c2ccc(CO)o2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 I14 compound treatment 0.281 0.303 0.71 0.643 0.654 1.8 0.692 0.71215785764623 1.46713966283987 2.2949 0.9461 3118744 ChemDiv3_007230 COc1ccc(CCNC(=O)CSc2nc3ccccc3nc2N4CCCC4)cc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 I15 compound treatment 0.375 0.397 0.93 0.913 0.924 2.54 0.111 0.13115785764623 0.27020258637865 2.1599 0.7949 3026945 ChemDiv3_007231 NS(=O)(=O)c1ccc(NC(=O)CCC2COc3ccccc3O2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 I16 compound treatment 0.143 0.165 0.39 0.25 0.261 0.72 0.222 0.24215785764623 0.498877311829933 0.925 0.9689 1398603 ChemDiv3_007232 Nc1nonc1N2CCCCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 I17 compound treatment 0.167 0.189 0.44 -0.373 -0.362 -1.0 1.821 1.84115785764623 2.73090040455774 1.2579 0.4278 3118745 ChemDiv3_007233 COc1ccc(OC)c(NC(=O)c2ccc(CSc3ncnc4[nH]cnc34)cc2)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 I18 compound treatment 0.136 0.158 0.37 0.167 0.178 0.49 -0.029 -0.0088421423537703 -0.0182159862626089 0.4853 0.7915 3026838 ChemDiv3_007234 CC1CC(=O)c2cnc(nc2C1)N3CCc4ccccc34 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 I19 compound treatment 0.087 0.109 0.26 0.217 0.228 0.63 0.154 0.17415785764623 0.35878829083275 0.7157 0.9357 3118881 ChemDiv3_007235 COC(=O)c1ccc(CSc2nc(cc(n2)C(F)(F)F)c3cccs3)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 I20 compound treatment 0.409 0.431 1.01 0.429 0.44 1.21 0.138 0.15815785764623 0.325826168245178 1.4703 0.9134 3026840 ChemDiv3_007236 NC1=C(C#N)C(N=C2SCCN21)(C(F)(F)F)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 I21 compound treatment 0.444 0.466 1.1 0.4 0.411 1.13 0.676 0.69615785764623 1.4341775402523 2.1118 0.9923 3118882 ChemDiv3_007237 CCc1cc(C(N2CCN(CCO)CC2)c3ccc(Cl)cc3)c(NC(=O)c4ccccc4)s1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 I22 compound treatment 0.5 0.522 1.23 0.261 0.272 0.75 0.649 0.66915785764623 1.37855395838577 1.9352 0.9721 3026842 ChemDiv3_007238 CCCCN1C(=NC(C2=C1CC(C)(C)CC2=O)(C(F)(F)F)C(F)(F)F)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 I23 mock treatment -0.174 -0.152 -0.36 0.043 0.0535 0.15 -0.111 -0.0908421423537703 -0.187146864523917 -0.23 -0.5346 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 I24 mock treatment -0.1 -0.0783 -0.18 0.44 0.451 1.24 0.229 0.24915785764623 0.513298240461996 0.9047 0.6688 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 J01 compound treatment 0.188 0.21 0.49 -0.391 -0.38 -1.05 0.148 0.16815785764623 0.346427494862411 -0.1188 -0.0984 3026843 ChemDiv3_007239 Oc1ccc(CNc2cccc(c2)C(F)(F)F)c3cccnc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 J02 compound treatment 0.2 0.222 0.52 0.0 0.0105 0.03 1.143 1.16315785764623 2.24273787777563 1.6126 0.7003 3118883 ChemDiv3_007240 Oc1ccc(Cl)cc1/C=N/c2ccc3nc(SCC=C)sc3c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 J03 compound treatment -0.407 -0.385 -0.91 -0.625 -0.614 -1.69 -0.344 -0.32384214235377 -0.66715777470544 -1.8833 -0.9281 1273454 ChemDiv3_007241 COc1ccc(cc1)C(N2CCOCC2)c3ccc4cccnc4c3O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 J04 compound treatment 0.348 0.37 0.87 0.542 0.553 1.52 0.607 0.62715785764623 1.29202838659339 2.1246 0.9768 3026846 ChemDiv3_007242 O=C1CCCC(=O)C1=CNc2cccc3ccccc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 J05 compound treatment 0.304 0.326 0.77 0.5 0.511 1.4 0.192 0.21215785764623 0.437073331978235 1.5046 0.908 3118884 ChemDiv3_007243 Cc1cccc(C)c1OCc2nnc(CCc3ccccc3)o2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 J06 compound treatment 1.64 1.66 3.0 1.167 1.18 3.0 1.037 1.05715785764623 2.13990842693102 4.6961 0.9891 1651075 ChemDiv3_007244 O=C1N(N=C2CCCCCC2)C(Nc3ccccc13)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 J07 compound treatment 1.0 1.02 2.4 0.16 0.171 0.47 0.412 0.43215785764623 0.890302517557355 2.1722 0.8337 3118885 ChemDiv3_007245 FC(F)(F)c1c(C#N)c(SCc2ccccc2Cl)nc3-c4ccoc4CCc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 J08 compound treatment -0.391 -0.369 -0.87 -0.095 -0.0845 -0.23 -0.526 -0.50584214235377 -1.04210191913908 -1.2373 -0.8989 1275637 ChemDiv3_007246 Fc1ccccc1C(=O)NCC(=O)NCc2ccco2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 J09 compound treatment 1.381 1.4 2.79 1.19 1.2 3.02 0.718 0.73815785764623 1.52070311204468 4.2361 0.9654 3026850 ChemDiv3_007247 CC12CNC3(CO)CC2CCC13C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 J10 compound treatment 0.304 0.326 0.77 0.16 0.171 0.47 0.359 0.37915785764623 0.781115486486022 1.1638 0.9778 3118886 ChemDiv3_007248 O=C(CSc1nnc(c2cccnc2)n1c3ccccc3)NCc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 J11 compound treatment 0.16 0.182 0.43 0.304 0.315 0.86 0.216 0.23615785764623 0.486516515859593 1.0266 0.9506 3026852 ChemDiv3_007249 CCOC(=O)c1ccc2nc(nc(N3CCCCC3)c2c1)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 J12 compound treatment 1.103 1.12 2.52 0.87 0.881 2.42 1.5 1.52015785764623 2.52980082687242 4.3132 0.9998 1632505 ChemDiv3_007250 COc1ccc(NC(=O)c2ccc3c(=O)n(Cc4ccco4)c(=S)[nH]c3c2)cc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 J13 compound treatment 0.226 0.248 0.58 0.292 0.303 0.83 0.214 0.23415785764623 0.482396250536147 1.0948 0.9741 3118887 ChemDiv3_007251 Cc1cc2OC(=C(C#N)C(c3cccs3)c2c(=O)n1CC4CCCO4)N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 J14 compound treatment -0.038 -0.0163 -0.04 0.0 0.0105 0.03 0.125 0.14515785764623 0.299044443642775 0.1672 0.5519 1147245 ChemDiv3_007252 COc1ccc(OC)c(c1)n2c(=O)c3ccc(cc3[nH]c2=S)C(=O)N4CCC(CC4)C(=O)N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 J15 compound treatment 0.304 0.326 0.77 0.15 0.161 0.44 0.607 0.62715785764623 1.29202838659339 1.4429 0.9217 3026904 ChemDiv3_007253 Oc1ccc(Nc2nc(N3CCOCC3)c4ccccc4n2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 J16 compound treatment 0.138 0.16 0.38 0.318 0.329 0.9 0.36 0.38015785764623 0.783175619147745 1.1902 0.9501 3118888 ChemDiv3_007254 Fc1ccc(cc1)N2CCN(CC2)C(=O)CCNC(=O)Cn3cnc4sc5CCCCc5c4c3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 J17 compound treatment 0.583 0.605 1.42 0.208 0.219 0.6 0.296 0.31615785764623 0.651327128797455 1.544 0.9214 3026906 ChemDiv3_007255 COC(=O)c1ccc(OP2(=O)COc3ccccc3OC2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 J18 compound treatment 0.522 0.544 1.28 0.269 0.28 0.77 0.103 0.12315785764623 0.253721525084863 1.3283 0.8778 3026908 ChemDiv3_007256 CCOC(=O)c1cnc2cc(ccc2c1N3CCCCCC3)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 J19 compound treatment 0.32 0.342 0.8 0.227 0.238 0.65 0.577 0.59715785764623 1.2302244067417 1.5511 0.9647 3118889 ChemDiv3_007257 Oc1cccc(NC=C2C(=O)NC(=S)NC2=O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 J20 compound treatment 0.08 0.102 0.24 0.0 0.0105 0.03 0.031 0.0511578576462297 0.105391973440788 0.2156 0.8201 1384020 ChemDiv3_007258 O=C(N(C1CCCCC1)c2ccccc2)c3cnc4SCCn4c3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 J21 compound treatment 0.292 0.314 0.74 0.3 0.311 0.85 0.448 0.46815785764623 0.964467293379393 1.4755 0.9942 3026911 ChemDiv3_007259 CSc1nc(=O)c(Cc2ccccc2)n[nH]1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 J22 compound treatment 1.818 1.84 3.12 1.095 1.11 2.91 1.303 1.32315785764623 2.38143247088862 4.8532 0.9939 1518725 ChemDiv3_007260 COc1ccc(cc1)C(=O)NCCn2cc(SC(C)c3ccccc3)c4ccccc24 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 J23 mock treatment 0.375 0.397 0.93 0.0 0.0105 0.03 -0.324 -0.30384214235377 -0.625955121470975 0.1941 0.1727 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 J24 mock treatment 0.0 0.0217 0.05 -0.087 -0.0765 -0.21 -0.155 -0.13484214235377 -0.277792701639741 -0.2523 -0.7167 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 K01 compound treatment 0.8 0.822 1.93 0.583 0.594 1.63 0.741 0.76115785764623 1.56808616326431 2.9629 0.9957 1788828 ChemDiv3_007261 O=C(N1CCc2ccccc2C1)c3nc4ncccn4n3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 K02 compound treatment 0.2 0.222 0.52 0.16 0.171 0.47 0.295 0.31515785764623 0.649266996135732 0.9465 0.9905 3118890 ChemDiv3_007262 CC(=O)Oc1cc2c(C(=O)N3CCCC3)c(C)oc2c4ccccc14 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 K03 compound treatment 0.25 0.272 0.64 0.269 0.28 0.77 0.036 0.0561578576462297 0.115692636749404 0.8792 0.8741 3026914 ChemDiv3_007263 CCOC(=O)c1cnn2c(cc(C)nc12)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 K04 compound treatment -0.192 -0.17 -0.4 0.087 0.0975 0.27 0.075 0.0951578576462297 0.196037810556612 0.0366 0.0703 3118891 ChemDiv3_007264 Nc1ccc2[nH]c(CCC(=O)O)nc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 K05 compound treatment 0.37 0.392 0.92 0.25 0.261 0.72 0.297 0.31715785764623 0.653387261459178 1.3225 0.9889 1026774 ChemDiv3_007265 COc1ccc(cc1)[n+]2cc(O)on2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 K06 compound treatment 0.208 0.23 0.54 0.19 0.201 0.55 0.065 0.0851578576462297 0.175436483939379 0.7313 0.9241 3118892 ChemDiv3_007266 Cc1cc2C(=O)C(=C(C(=O)c2cc1C)c3ccccc3)NCc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 K07 compound treatment 0.556 0.578 1.36 0.273 0.284 0.78 0.393 0.41315785764623 0.851159996984613 1.7258 0.9681 3026917 ChemDiv3_007267 CCc1cccc2c(c[nH]c12)C(C(=O)c3ccccc3)c4c[nH]c5c(CC)cccc45 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 K08 compound treatment 0.241 0.263 0.62 0.481 0.492 1.35 0.667 0.68715785764623 1.41563634629679 1.9538 0.9522 3118893 ChemDiv3_007268 OCC1CCCN1CC2CC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 K09 compound treatment 0.577 0.599 1.41 0.292 0.303 0.83 0.364 0.38415785764623 0.791416149794638 1.75 0.9632 3118894 ChemDiv3_007269 CC(C)CNC(=O)C1Sc2nnc(c3ccccc3)n2NC1c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 K10 compound treatment 0.448 0.47 1.1 0.5 0.511 1.4 0.515 0.53515785764623 1.10249618171485 2.0843 0.9932 3026967 ChemDiv3_007270 Cn1c(=O)n(C)c2nc(ncc2c1=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 K11 compound treatment 0.333 0.355 0.83 0.333 0.344 0.94 0.634 0.65415785764623 1.34765196845992 1.8048 0.9783 1131768 ChemDiv3_007271 CC(=O)Nc1ccc(Nc2c3-c4ccccc4C(=O)c5cccc([nH]c2=O)c53)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 K12 compound treatment 1.514 1.54 2.9 0.857 0.868 2.38 0.735 0.75515785764623 1.55572536729397 3.9504 0.9717 3026969 ChemDiv3_007272 CCOC(=O)C1=C(CSc2ccc(Cl)cc2)NC(=O)NC1c3cc(C)ccc3C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 K13 compound treatment 0.421 0.443 1.04 0.0 0.0105 0.03 -0.031 -0.0108421423537703 -0.0223362515860555 0.605 0.5807 3118895 ChemDiv3_007273 O=C1/C(=C/Nc2ccccc2c3nc4ccccc4c(=O)o3)/Sc5ccccc15 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 K14 compound treatment 0.84 0.862 2.03 1.08 1.09 2.89 1.571 1.59115785764623 2.57818698903556 4.325 0.99 3026972 ChemDiv3_007274 O=C(CSc1nc2ccccc2nc1N3CCCC3)Nc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 K15 compound treatment 0.654 0.676 1.59 0.652 0.663 1.82 0.733 0.75315785764623 1.55160510197053 2.8646 0.9974 3118896 ChemDiv3_007275 NS(=O)(=O)c1ccc(CCNC(=O)CCC2COc3ccccc3O2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 K16 compound treatment 0.708 0.73 1.72 0.667 0.678 1.86 0.4 0.42015785764623 0.865580925616676 2.5656 0.9587 3118897 ChemDiv3_007276 CCN(CC)CCn1c(=N)n(Cc2ccc(cc2)C(C)(C)C)c3ccccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 K17 compound treatment 0.4 0.422 0.99 0.304 0.315 0.86 0.375 0.39515785764623 0.814077609073594 1.5417 0.9965 1582818 ChemDiv3_007277 CCC(=O)Nc1nonc1c2nc3ccccc3n2CC=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 K18 compound treatment 0.042 0.0637 0.15 0.0 0.0105 0.03 0.033 0.0531578576462297 0.109512238764234 0.1664 0.8863 3118898 ChemDiv3_007278 Cc1ccc(cc1)S(=O)(=O)NC2=NCN(CCN3CCOCC3)CN2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 K19 compound treatment -0.083 -0.0613 -0.14 0.1 0.111 0.3 -0.053 -0.0328421423537703 -0.0676591701439675 0.053 0.1545 3026975 ChemDiv3_007279 Cc1ccc(o1)C(O)C(=O)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 K20 compound treatment 0.185 0.207 0.49 0.417 0.428 1.17 -0.047 -0.0268421423537703 -0.0552983741736279 0.927 0.7284 3118899 ChemDiv3_007280 Cc1ccc(cc1)C2=NC(N=C3SCCN32)(C(F)(F)F)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 K21 compound treatment 0.409 0.431 1.01 0.364 0.375 1.03 0.484 0.50415785764623 1.03863206920143 1.7787 0.9999 3026978 ChemDiv3_007281 CCOC(=O)C1CCN(CC1)C(c2c(NC(=O)C)sc3CCCCc23)c4cccc(Cl)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 K22 compound treatment 0.545 0.567 1.33 0.348 0.359 0.99 0.788 0.80815785764623 1.66491239836531 2.2997 0.9788 3118900 ChemDiv3_007282 CCCCN1C(=O)NC(C2=C1CC(C)(C)CC2=O)(C(F)(F)F)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 K23 mock treatment -0.167 -0.145 -0.34 0.0 0.0105 0.03 0.079 0.0991578576462297 0.204278341203505 -0.0627 -0.1571 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 K24 mock treatment 0.0 0.0217 0.05 -0.167 -0.156 -0.43 -0.148 -0.12784214235377 -0.263371773007679 -0.3708 -0.7319 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 L01 compound treatment 2.097 2.12 3.28 2.031 2.04 3.77 1.0 1.02015785764623 2.10166052265064 5.287 0.9746 1446827 ChemDiv3_007283 COc1ccc(cc1)C(N2CCOCC2)c3c(C)[nH]c4ccccc34 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 L02 compound treatment -0.394 -0.372 -0.88 0.429 0.44 1.21 0.548 0.56815785764623 1.17048055955172 0.8674 0.4574 3026980 ChemDiv3_007284 COc1ccc(/C=N/N2C(=O)c3ccc4CCc5ccc(C2=O)c3c45)cc1Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 L03 compound treatment 0.385 0.407 0.96 0.556 0.567 1.56 0.418 0.43815785764623 0.902663313527695 1.9722 0.9677 3119027 ChemDiv3_007285 CC(=O)Nc1cccc(c1)C2=Nc3ccccc3SC(C2)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 L04 compound treatment 0.269 0.291 0.68 0.441 0.452 1.24 0.667 0.68715785764623 1.41563634629679 1.9284 0.9629 1408100 ChemDiv3_007286 Clc1ccc(cc1)C(=O)c2ccc(cc2)S(=O)(=O)c3ccc(Cl)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 L05 compound treatment 0.08 0.102 0.24 0.261 0.272 0.75 0.31 0.33015785764623 0.680168986061581 0.9615 0.9267 3027023 ChemDiv3_007287 COC(=O)CC1N(CCNC1=O)C(=O)OC(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 L06 compound treatment 0.522 0.544 1.28 0.591 0.602 1.65 0.2 0.22015785764623 0.453554393272021 1.9545 0.914 3119028 ChemDiv3_007288 COc1ccc(cc1)/C(=N/N2C(Nc3ccccc3C2=O)c4ccccc4O)/C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 L07 compound treatment -0.071 -0.0493 -0.12 -0.192 -0.181 -0.5 -0.226 -0.20584214235377 -0.424062120622094 -0.5997 -0.9022 3119029 ChemDiv3_007289 COC(=O)c1ccccc1NC(=O)c2ccc(cc2)n3nc(c4CCc5occc5-c43)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 L08 compound treatment 1.103 1.12 2.52 1.077 1.09 2.88 0.75 0.77015785764623 1.58662735721982 4.0356 0.9736 3027025 ChemDiv3_007290 Cc1cc2nc3s/c(=C/4\C(=O)N(CC(=O)O)c5ccccc45)/c(=O)n3c2cc1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 L09 compound treatment 0.345 0.367 0.86 0.655 0.666 1.83 0.692 0.71215785764623 1.46713966283987 2.4009 0.9611 3119030 ChemDiv3_007291 Cc1ccc(NC(=O)c2ccc(cc2)n3nc(c4CCc5occc5-c43)C(F)(F)F)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 L10 compound treatment 1.036 1.06 2.45 0.731 0.742 2.04 0.632 0.65215785764623 1.34353170313648 3.3642 0.9736 3027027 ChemDiv3_007292 COC(=O)Nc1ccc(cc1)C(=O)NCC2CCCO2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 L11 compound treatment 0.583 0.605 1.42 0.049 0.0595 0.16 1.061 1.08115785764623 2.16404120586493 2.1651 0.8344 3119031 ChemDiv3_007293 CCOC(=O)c1ccc2nc(nc(NCc3ccc(Cl)cc3)c2c1)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 L12 compound treatment 0.865 0.887 2.09 0.279 0.29 0.8 0.714 0.73415785764623 1.51246258139778 2.5368 0.9408 1631642 ChemDiv3_007294 CCOC(=O)N1CCN(CC1)C(=O)c2ccc3c(=O)n(CC4CCCO4)c(=S)[nH]c3c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 L13 compound treatment 0.029 0.0507 0.12 0.229 0.24 0.66 0.03 0.0501578576462297 0.103331840779064 0.5085 0.7512 3119032 ChemDiv3_007295 Cc1cc(O)cc(=O)n1Cc2cccnc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 L14 compound treatment 0.25 0.272 0.64 0.52 0.531 1.46 0.487 0.50715785764623 1.0448124671866 1.8138 0.9526 1665168 ChemDiv3_007296 COc1ccc(c(OC)c1)n2c(=O)c3ccc(cc3[nH]c2=S)C(=O)NC4CCCC(C)C4C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 L15 compound treatment -0.217 -0.195 -0.46 0.481 0.492 1.35 0.032 0.0521578576462297 0.107452106102511 0.5765 0.403 3027031 ChemDiv3_007297 C1CCN(CC1)c2ncnc3c4ccccc4oc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 L16 compound treatment -0.174 -0.152 -0.36 -0.13 -0.119 -0.33 0.0 0.0201578576462297 0.0415278609273661 -0.3724 -0.7636 1122672 ChemDiv3_007298 COc1ccc(cc1)C2C3=C(CC(C)(C)CC3=O)N(C)C4=C2C(=O)CC(C)(C)C4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 L17 compound treatment 0.226 0.248 0.58 0.667 0.678 1.86 0.368 0.38815785764623 0.799656680441531 1.8729 0.8884 3027033 ChemDiv3_007299 Clc1ccc2nc(NP3(=O)COc4ccccc4O3)sc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 L18 compound treatment 0.107 0.129 0.3 0.08 0.0905 0.25 0.031 0.0511578576462297 0.105391973440788 0.3792 0.9347 3119033 ChemDiv3_007300 CCOC(=O)c1cnc2cc(ccc2c1N3CC(C)CC(C)C3)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 L19 compound treatment 0.885 0.907 2.13 0.6 0.611 1.68 -0.032 -0.0118421423537703 -0.0243963842477787 2.1859 0.8055 3027035 ChemDiv3_007301 CCC1(CC)C(=O)N(CC(=O)OC)C(=O)N(C)C1=S 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 L20 compound treatment 0.75 0.772 1.82 0.88 0.891 2.45 0.743 0.76315785764623 1.57220642858776 3.3685 0.9825 1630796 ChemDiv3_007302 COc1cccc2sc(NC(=O)c3ccc(cc3)S(=O)(=O)N(C)C)nc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 L21 compound treatment 1.111 1.13 2.53 1.32 1.33 3.17 0.026 0.0461578576462297 0.0950913101321712 3.3468 0.8247 3119034 ChemDiv3_007303 COC(=O)c1ccc(/C=N/c2ccc3oc(nc3c2)c4ccc(C)cc4)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 L22 compound treatment 0.688 0.71 1.67 0.474 0.485 1.33 1.545 1.56515785764623 2.56075230410053 3.211 0.963 1710843 ChemDiv3_007304 COc1ccc(cc1)C(=O)NCCn2cc(SCC(=O)Nc3ccccc3)c4ccccc24 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 L23 mock treatment -0.121 -0.0993 -0.23 0.0 0.0105 0.03 0.068 0.0881578576462297 0.181616881924549 -0.0133 -0.0449 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 L24 mock treatment -0.288 -0.266 -0.63 0.909 0.92 2.53 -0.326 -0.30584214235377 -0.630075386794422 0.7332 0.2738 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 M01 compound treatment 1.031 1.05 2.44 0.37 0.381 1.05 1.645 1.66515785764623 2.62610588378264 3.5286 0.945 1183622 ChemDiv3_007305 O=C(NCc1ccccc1)c2nc3ncccn3n2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 M02 compound treatment 0.115 0.137 0.32 0.32 0.331 0.91 0.464 0.48415785764623 0.997429415966965 1.2858 0.9272 3119035 ChemDiv3_007306 COc1ccc(CNC(=O)c2c(C)oc3c2cc(OC(=O)C)c4ccccc34)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 M03 compound treatment 0.917 0.939 2.21 0.958 0.969 2.66 0.454 0.47415785764623 0.976828089349733 3.3754 0.9393 3027121 ChemDiv3_007307 COc1cccc(c1)C2CC(n3ncc(C(=O)O)c3N2)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 M04 compound treatment 0.379 0.401 0.94 0.44 0.451 1.24 0.432 0.45215785764623 0.931505170791821 1.7967 0.9908 3119036 ChemDiv3_007308 Cc1ccc2[nH]c(CCCC(=O)O)nc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 M05 compound treatment -0.083 -0.0613 -0.14 0.136 0.147 0.4 -0.062 -0.0418421423537703 -0.086200364099477 0.0994 0.2278 3027123 ChemDiv3_007309 CCSC1=C(C#N)C(=O)NC(S1)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 M06 compound treatment 0.263 0.285 0.67 0.19 0.201 0.55 0.083 0.10315785764623 0.212518871850398 0.8275 0.9267 3119037 ChemDiv3_007310 O=C(Nc1ccccc1)C2CC(=O)n3ncnc3N2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 M07 compound treatment -0.636 -0.614 -1.45 -0.4 -0.389 -1.07 0.069 0.0891578576462297 0.183677014586272 -1.3462 -0.7447 1057220 ChemDiv3_007311 OC(COc1ccccc1)Cn2ccccc2=N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 M08 compound treatment 0.375 0.397 0.93 0.182 0.193 0.53 0.054 0.0741578576462297 0.152775024660423 0.9324 0.8605 3027125 ChemDiv3_007312 CC(=O)Nc1cccc(c1)c2nn3c(C)nnc3s2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 M09 compound treatment 0.16 0.182 0.43 0.364 0.375 1.03 0.065 0.0851578576462297 0.175436483939379 0.9422 0.8352 3119038 ChemDiv3_007313 Fc1ccc(cc1)C2Nn3c(nnc3SC2C(=O)NCc4ccccc4)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 M10 compound treatment 0.231 0.253 0.59 0.286 0.297 0.81 0.378 0.39815785764623 0.820258007058764 1.2872 0.9901 3027127 ChemDiv3_007314 COC(=O)c1c(C)ncc2COC(C)OCc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 M11 compound treatment -0.083 -0.0613 -0.14 -0.087 -0.0765 -0.21 0.061 0.0811578576462297 0.167195953292486 -0.1081 -0.3546 3119039 ChemDiv3_007315 Oc1c(Sc2cccc3cccnc23)cc(NS(=O)(=O)c4ccc(Cl)cc4)c5ccccc15 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 M12 compound treatment 0.864 0.886 2.08 0.696 0.707 1.94 1.559 1.57915785764623 2.57018011614398 3.8077 0.9926 3027129 ChemDiv3_007316 O=C(CSc1ccccn1)N2CCN(C2)S(=O)(=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 M13 compound treatment 0.852 0.874 2.06 0.417 0.428 1.17 0.033 0.0531578576462297 0.109512238764234 1.9281 0.8136 3119040 ChemDiv3_007317 CN(C)CCNC(=O)c1cc2ccccc2oc1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 M14 compound treatment 0.208 0.23 0.54 0.875 0.886 2.43 0.424 0.44415785764623 0.915024109498034 2.245 0.8455 3119041 ChemDiv3_007318 CC1CN(CC(C)O1)c2nc3ccccc3nc2SCC(=O)NCCc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 M15 compound treatment 2.167 2.19 3.32 2.4 2.41 3.99 0.277 0.29715785764623 0.612184608224713 4.5761 0.8751 3027131 ChemDiv3_007319 COCCn1c(nc(=S)c2COC(C)(C)Cc21)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 M16 compound treatment 0.111 0.133 0.31 0.19 0.201 0.55 -0.098 -0.0778421423537703 -0.160365139921515 0.4057 0.6211 3027133 ChemDiv3_007320 Cn1c(=N)n(CCCOc2ccc(F)cc2)c3ccccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 M17 compound treatment -0.184 -0.162 -0.38 -0.143 -0.132 -0.36 -0.132 -0.11184214235377 -0.230409650420106 -0.5637 -0.9791 3119042 ChemDiv3_007321 Cc1ccn2cc(cc2c1)c3cccs3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 M18 compound treatment 0.263 0.285 0.67 0.158 0.169 0.46 0.0 0.0201578576462297 0.0415278609273661 0.678 0.8316 3119043 ChemDiv3_007322 Cc1ccc2C(=O)NC(Nc2c1)(C(F)(F)F)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 M19 compound treatment 0.174 0.196 0.46 0.05 0.0605 0.17 0.2 0.22015785764623 0.453554393272021 0.6236 0.9346 3027207 ChemDiv3_007323 CCOC(=O)c1ccc(Nc2nnc3n(CC=C)c(=O)c4c(C)c(C)sc4n23)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 M20 compound treatment 0.542 0.564 1.33 0.286 0.297 0.81 0.7 0.72015785764623 1.48362072413366 2.0926 0.9732 3119044 ChemDiv3_007324 CC1=C(C#N)C(N=C(N1)c2ccncc2)(C(F)(F)F)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 M21 compound treatment 0.125 0.147 0.34 0.174 0.185 0.51 0.387 0.40715785764623 0.838799201014273 0.9762 0.9395 3027209 ChemDiv3_007325 CC1CCN(CC1)C(=O)c2c(C)oc3C(=O)c4ccccc4C(=O)c23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 M22 compound treatment 0.667 0.689 1.62 0.318 0.329 0.9 0.706 0.72615785764623 1.495981520104 2.3202 0.9738 3119045 ChemDiv3_007326 CC1=C(C#N)C(N=C(Cc2ccccc2)N1)(C(F)(F)F)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 M23 mock treatment 0.0 0.0217 0.05 -0.13 -0.119 -0.33 -0.25 -0.22984214235377 -0.473505304503453 -0.4335 -0.7494 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 M24 mock treatment -0.05 -0.0283 -0.07 0.0 0.0105 0.03 0.0 0.0201578576462297 0.0415278609273661 0.0022 0.0263 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 N01 compound treatment 1.0 1.02 2.4 0.667 0.678 1.86 0.8 0.82015785764623 1.68963399030599 3.438 0.9885 1651520 ChemDiv3_007327 COc1ccc(cc1)C(OC(=O)c2ccccc2)c3nccc4ccccc34 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 N02 compound treatment 0.16 0.182 0.43 0.0 0.0105 0.03 0.233 0.25315785764623 0.521538771108889 0.5646 0.8365 1505116 ChemDiv3_007328 Cc1ccc(NC(=O)c2cc(=O)[nH]c(=O)[nH]2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 N03 compound treatment 0.64 0.662 1.56 1.15 1.16 2.98 0.185 0.20515785764623 0.422652403346172 2.8604 0.8452 3119046 ChemDiv3_007329 CC(=O)N1CN(Cc2c3CCCCc3sc12)C4CCS(=O)(=O)C4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 N04 compound treatment 0.586 0.608 1.43 0.304 0.315 0.86 0.37 0.39015785764623 0.803776945764978 1.7884 0.9647 1135097 ChemDiv3_007330 CCN(CC)S(=O)(=O)c1ccc(Cl)c(c1)C(=O)Oc2ccc(C)c(C)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 N05 compound treatment 0.0 0.0217 0.05 -0.125 -0.114 -0.31 -0.172 -0.15184214235377 -0.312814956889037 -0.3328 -0.7453 3119047 ChemDiv3_007331 Oc1ccc(NC(=O)CN2CC(=O)Oc3ccccc23)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 N06 compound treatment 0.167 0.189 0.44 0.182 0.193 0.53 0.0 0.0201578576462297 0.0415278609273661 0.5857 0.8466 3027214 ChemDiv3_007332 CCOC(=O)C1=C(NC(=S)NC1CC)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 N07 compound treatment -0.208 -0.186 -0.44 -0.136 -0.125 -0.34 -0.107 -0.0868421423537703 -0.178906333877024 -0.5554 -0.9483 3119048 ChemDiv3_007333 CC(C)(C)NC(=O)c1ccc(cc1)n2nc(c3CCc4occc4-c32)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 N08 compound treatment 0.25 0.272 0.64 0.083 0.0935 0.26 0.156 0.17615785764623 0.362908556156197 0.7269 0.9336 3119179 ChemDiv3_007334 CCc1nnc(NC(=O)CSc2nc(cc(c2C#N)C(F)(F)F)c3ccccc3)s1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 N09 compound treatment -1.217 -1.2 -2.81 -0.864 -0.853 -2.35 -1.097 -1.07684214235377 -2.21843766898307 -4.2583 -0.9947 3027218 ChemDiv3_007335 OC(=O)c1nn(c-2c1CCc3occc32)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 N10 compound treatment 1.32 1.34 2.74 0.88 0.891 2.45 1.735 1.75515785764623 2.68121530821561 4.5416 0.9988 3119180 ChemDiv3_007336 COc1ccc(NC(=C2C(=O)CC(C)(C)CC2=O)CCCN3C(=O)c4ccccc4C3=O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 N11 compound treatment 1.0 1.02 2.4 0.0 0.0105 0.03 1.333 1.35315785764623 2.40549705405156 2.7931 0.8214 3027294 ChemDiv3_007337 CCOC(=O)c1ccc2nc(nc(NCCc3ccc(OC)cc3)c2c1)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 N12 compound treatment 0.217 0.239 0.56 0.696 0.707 1.94 1.366 1.38615785764623 2.43132467286861 2.8487 0.901 1740813 ChemDiv3_007338 COc1ccc(cc1)n2c(=O)c3ccc(cc3[nH]c2=S)C(=O)N4CCN(CC4)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 N13 compound treatment 0.233 0.255 0.6 0.0 0.0105 0.03 0.154 0.17415785764623 0.35878829083275 0.5697 0.8152 3027297 ChemDiv3_007339 COc1ccc(Cn2c(C)cc(O)cc2=O)cc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 N14 compound treatment 1.5 1.52 2.89 -0.273 -0.262 -0.72 -0.375 -0.35484214235377 -0.731021887218862 0.8311 0.2708 1296230 ChemDiv3_007340 Cc1ccc(NC(=O)c2ccc3c(=O)n(Cc4ccco4)c(=S)[nH]c3c2)cc1Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 N15 compound treatment 0.167 0.189 0.44 0.045 0.0555 0.15 -0.125 -0.10484214235377 -0.215988721788043 0.2196 0.4252 3027299 ChemDiv3_007341 OCn1c2CCCCc2c3ccccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 N16 compound treatment 0.138 0.16 0.38 0.273 0.284 0.78 0.25 0.27015785764623 0.556561026358185 0.988 0.9606 3119181 ChemDiv3_007342 Cc1ccc(cc1C)N2C3=C(C(C4=C2CC(C)(C)CC4=O)c5cccs5)C(=O)CC(C)(C)C3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 N17 compound treatment 0.13 0.152 0.36 0.13 0.141 0.39 -0.125 -0.10484214235377 -0.215988721788043 0.3042 0.5353 3027303 ChemDiv3_007343 Brc1ccc(cc1)C(=O)C(C(=O)N2CCCCC2)n3ccccc3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 N18 compound treatment 0.261 0.283 0.66 0.143 0.154 0.42 0.138 0.15815785764623 0.325826168245178 0.8156 0.957 3119182 ChemDiv3_007344 CCOC(=O)c1cnc2c(OC)cccc2c1NC3CCCCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 N19 compound treatment 0.696 0.718 1.69 0.048 0.0585 0.16 0.643 0.66315785764623 1.36619316241543 1.8564 0.8524 3027305 ChemDiv3_007345 CCOc1ccc(/C=N/n2c(C)nc3ccccc3c2=O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 N20 compound treatment 0.348 0.37 0.87 0.348 0.359 0.99 0.219 0.23915785764623 0.492696913844763 1.3553 0.9657 1741518 ChemDiv3_007346 COc1cccc2sc(NC(=O)c3ccc(cc3)S(=O)(=O)N4CCCC(C)C4)nc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 N21 compound treatment 0.043 0.0647 0.15 -0.089 -0.0785 -0.22 -0.032 -0.0118421423537703 -0.0243963842477787 -0.0507 -0.1915 3027307 ChemDiv3_007347 COc1cc(/C=N/c2ccc(C)cc2)ccc1OC(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 N22 compound treatment 1.619 1.64 2.98 1.091 1.1 2.9 1.543 1.56315785764623 2.55939779269871 4.8741 0.9979 1286138 ChemDiv3_007348 COc1ccc(cc1)C(=O)NCCn2cc(SCC(=O)N3CCCCC3)c4ccccc24 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 N23 mock treatment -0.192 -0.17 -0.4 -0.348 -0.337 -0.93 -0.154 -0.13384214235377 -0.275732568978018 -0.9259 -0.8843 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 N24 mock treatment -0.107 -0.0853 -0.2 0.304 0.315 0.86 -0.058 -0.0378421423537703 -0.0779598334525839 0.3381 0.3795 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 O01 compound treatment 0.024 0.0457 0.11 0.519 0.53 1.46 0.152 0.17215785764623 0.354668025509304 1.1068 0.7372 1788832 ChemDiv3_007349 O=C(N(Cc1ccccc1)Cc2ccccc2)c3nc4ncccn4n3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 O02 compound treatment 0.5 0.522 1.23 0.458 0.469 1.29 0.914 0.93415785764623 1.92448911374244 2.5629 0.978 3119183 ChemDiv3_007350 COc1ccc(cc1)N(C(=O)c2ccccc2)S(=O)(=O)c3cccc4cccnc34 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 O03 compound treatment 0.2 0.222 0.52 0.28 0.291 0.8 0.467 0.48715785764623 1.00360981395214 1.3414 0.969 3027446 ChemDiv3_007351 COc1ccc2nc3C(=O)c4ccccc4C(=O)c3nc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 O04 compound treatment 0.269 0.291 0.68 0.167 0.178 0.49 0.015 0.0351578576462297 0.0724298508532152 0.7182 0.8519 3119184 ChemDiv3_007352 OC(=O)c1ccc2[nH]c(CCc3nc4cc(ccc4[nH]3)C(=O)O)nc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 O05 compound treatment 0.48 0.502 1.18 0.391 0.402 1.1 0.083 0.10315785764623 0.212518871850398 1.4411 0.8844 3027447 ChemDiv3_007353 CCSC1=C(C#N)C(=O)NCS1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 O06 compound treatment 0.542 0.564 1.33 0.182 0.193 0.53 0.458 0.47815785764623 0.985068619996626 1.6397 0.9454 3119185 ChemDiv3_007354 Clc1ccccc1C2N=C(Nc3nc4ccccc4s3)NC5=C2C(=O)CCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 O07 compound treatment 0.407 0.429 1.01 0.545 0.556 1.53 0.414 0.43415785764623 0.894422782880802 1.9799 0.9722 3027478 ChemDiv3_007355 COc1ccc(cc1)C2=Cc3ccccc3C(C)(C)O2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 O08 compound treatment 0.24 0.262 0.62 0.167 0.178 0.49 0.4 0.42015785764623 0.865580925616676 1.1368 0.9726 3119186 ChemDiv3_007356 CC1(C)CC(=O)C2=C(C1)NCN(Cc3ccc4OCOc4c3)C2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 O09 compound treatment 1.091 1.11 2.51 1.045 1.06 2.84 0.941 0.96115785764623 1.98011269560897 4.2304 0.9897 3119187 ChemDiv3_007357 Fc1ccc(cc1)C2Nn3c(nnc3SC2C(=O)Nc4ccccc4C(F)(F)F)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 O10 compound treatment -1.318 -1.3 -3.05 -1.174 -1.16 -3.2 -0.645 -0.62484214235377 -1.28725770588415 -4.3496 -0.9452 3027482 ChemDiv3_007358 CCCC[N+]1(C)C2CCC1CC(O)C2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 O11 compound treatment 0.714 0.736 1.73 0.625 0.636 1.75 1.0 1.02015785764623 2.10166052265064 3.2208 0.9958 3027483 ChemDiv3_007359 OCCNS(=O)(=O)c1cccc2cccnc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 O12 compound treatment 0.656 0.678 1.59 0.5 0.511 1.4 0.867 0.88715785764623 1.82766287864145 2.7855 0.9942 3119188 ChemDiv3_007360 Cc1ccc2oc(c(CN3CCOCC3)c(=O)c2c1)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 O13 compound treatment 0.556 0.578 1.36 0.667 0.678 1.86 0.517 0.53715785764623 1.1066164470383 2.4983 0.9771 3027487 ChemDiv3_007361 CCCN1CC2CCCC3(C1)C(=O)NC4(CCCCC4)N=C23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 O14 compound treatment 0.583 0.605 1.42 0.87 0.881 2.42 0.54 0.56015785764623 1.15399949825793 2.8844 0.9505 3119189 ChemDiv3_007362 CC1CN(CC(C)O1)c2nc3ccccc3nc2SCC(=O)Nc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 O15 compound treatment 0.385 0.407 0.96 0.458 0.469 1.29 0.457 0.47715785764623 0.983008487334903 1.8632 0.9904 3119190 ChemDiv3_007363 Sc1ncnc2c1sc3nc(N4CCOCC4)c5CCCCc5c32 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 O16 compound treatment -0.12 -0.0983 -0.23 0.0 0.0105 0.03 0.111 0.13115785764623 0.27020258637865 0.0392 0.1097 3027489 ChemDiv3_007364 CCn1c(=N)n(CCCOc2ccc(Br)cc2)c3ccccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 O17 compound treatment 0.423 0.445 1.05 0.381 0.392 1.08 0.231 0.25115785764623 0.517418505785442 1.5238 0.96 3119191 ChemDiv3_007365 COc1cccc(CN2c3cccc4cccc(c34)S2(=O)=O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 O18 compound treatment -0.107 -0.0853 -0.2 0.0 0.0105 0.03 0.036 0.0561578576462297 0.115692636749404 -0.0324 -0.1387 3027491 ChemDiv3_007366 CN(C)C1=NC(N=C(C)O1)(C(F)(F)F)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 O19 compound treatment 0.741 0.763 1.79 0.261 0.272 0.75 0.5 0.52015785764623 1.071594191789 2.0853 0.9398 3119192 ChemDiv3_007367 CN(CCO)C(=O)c1ccc-2c(c1)C(=O)c3ccccc32 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 O20 compound treatment -0.72 -0.698 -1.64 -0.318 -0.307 -0.84 -0.5 -0.47984214235377 -0.988538469934271 -2.007 -0.9579 3027493 ChemDiv3_007368 FC(F)(F)C1(C2CC(C=C2)N1C(=O)c3ccncc3)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 O21 compound treatment 0.519 0.541 1.27 0.636 0.647 1.78 0.813 0.83315785764623 1.71641571490839 2.751 0.9901 3119193 ChemDiv3_007369 Cc1oc2C(=O)c3ccccc3C(=O)c2c1C(=O)N4CCc5ccccc5C4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 O22 compound treatment -0.167 -0.145 -0.34 -0.292 -0.281 -0.77 -0.273 -0.25284214235377 -0.520888355723088 -0.9446 -0.9512 1582951 ChemDiv3_007370 CCN1CCN(CC1)C(c2cccnc2)c3ccc4cccnc4c3O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 O23 mock treatment 0.036 0.0577 0.14 -0.087 -0.0765 -0.21 0.073 0.0931578576462297 0.191917545233165 0.0678 0.2152 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 O24 mock treatment -0.152 -0.13 -0.31 -0.08 -0.0695 -0.19 -0.038 -0.0178421423537703 -0.0367571802181184 -0.3084 -0.8496 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 P01 compound treatment 0.472 0.494 1.16 0.286 0.297 0.81 0.367 0.38715785764623 0.797596547779808 1.6014 0.984 1619302 ChemDiv3_007371 Cc1[nH]c2ccccc2c1C(Nc3cc(C)ccn3)c4ccc(Cl)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 P02 compound treatment 1.08 1.1 2.5 0.769 0.78 2.14 1.056 1.07615785764623 2.15905629127828 3.9242 0.9974 3119194 ChemDiv3_007372 Cc1ccc2NC(C3CC=CC3c2c1)c4ccc(/N=C/c5ccccc5)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 P03 compound treatment -0.237 -0.215 -0.51 -0.065 -0.0545 -0.15 -0.083 -0.0628421423537703 -0.129463149995666 -0.4536 -0.8341 3027529 ChemDiv3_007373 CC(=O)N1CN(CCCn2ccnc2)Cc3c4CCCCc4sc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 P04 compound treatment 4.167 4.19 3.99 0.628 0.639 1.75 6.353 6.37315785764623 3.80560924215279 5.5154 0.9529 3027531 ChemDiv3_007374 O=S(=O)(Nc1ccccc1)/C=C/c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 P05 compound treatment 0.217 0.239 0.56 -0.04 -0.0295 -0.08 1.0 1.02015785764623 2.10166052265064 1.4908 0.6848 3119195 ChemDiv3_007375 Fc1ccc(cc1)N2CCN(CC2)C(=O)CN3CC(=O)Oc4ccccc34 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 P06 compound treatment -0.167 -0.145 -0.34 -0.16 -0.149 -0.41 0.233 0.25315785764623 0.521538771108889 -0.1334 -0.1786 1922912 ChemDiv3_007376 OC(CC(=O)/C=C/c1ccccc1)(c2ccccc2)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 P07 compound treatment -0.364 -0.342 -0.81 -0.129 -0.118 -0.33 -0.071 -0.0508421423537703 -0.104741558054986 -0.7134 -0.8153 3027533 ChemDiv3_007377 COC(=O)c1oc2CC(C)(C)c3nc4ccccc4nc3-c2c1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 P08 compound treatment -0.419 -0.397 -0.93 -0.103 -0.0925 -0.25 -0.281 -0.26084214235377 -0.537369417016874 -0.9966 -0.8997 1600357 ChemDiv3_007378 CCc1ccc(cc1)N2NC(=O)C(=C(C)C)C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 P09 compound treatment 0.107 0.129 0.3 0.074 0.0845 0.23 -0.066 -0.0458421423537703 -0.0944408947463701 0.2543 0.6471 3119196 ChemDiv3_007379 Cc1ccc(Sc2sc(=O)n(C)c2S(=O)(=O)c3ccc(C)cc3)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 P10 compound treatment 0.615 0.637 1.5 0.708 0.719 1.97 0.735 0.75515785764623 1.55572536729397 2.9028 0.9921 1389317 ChemDiv3_007380 S=C(NCCc1ccccc1)N2CCc3ccccc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 P11 compound treatment 0.4 0.422 0.99 0.147 0.158 0.43 0.529 0.54915785764623 1.13133803897898 1.4758 0.9426 3119197 ChemDiv3_007381 Cc1cc2OC(=C(C#N)C(c3ccccc3)c2c(=O)n1Cc4ccccn4)N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 P12 compound treatment -0.017 0.00465 0.01 0.182 0.193 0.53 -0.081 -0.0608421423537703 -0.125342884672219 0.2394 0.4402 1520017 ChemDiv3_007382 O=C(NCC1CCCO1)c2ccc3c(=O)n(c4ccccc4)c(=S)[nH]c3c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 P13 compound treatment 0.065 0.0867 0.2 0.08 0.0905 0.25 0.103 0.12315785764623 0.253721525084863 0.4078 0.9955 3027536 ChemDiv3_007383 COc1ccc(CCn2c(C)cc(O)cc2=O)cc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 P14 compound treatment 0.423 0.445 1.05 0.821 0.832 2.28 0.583 0.60315785764623 1.24258520271204 2.6405 0.9419 1672880 ChemDiv3_007384 COc1ccc(CCNC(=O)c2ccc3c(=O)n(CC4CCCO4)c(=S)[nH]c3c2)cc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 P15 compound treatment 0.037 0.0587 0.14 0.304 0.315 0.86 0.256 0.27615785764623 0.568921822328524 0.9071 0.869 3027538 ChemDiv3_007385 O=C1CCC(=O)N1CCOP2(=O)COc3ccccc3OC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 P16 compound treatment 0.0 0.0217 0.05 0.302 0.313 0.86 0.333 0.35315785764623 0.727552037281216 0.9453 0.839 3119321 ChemDiv3_007386 CCN(CC)CCN1C2=C(C(C3=C1CC(C)(C)CC3=O)c4cccc(F)c4)C(=O)CC(C)(C)C2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 P17 compound treatment 1.136 1.16 2.56 1.364 1.37 3.22 1.121 1.14115785764623 2.22217276688147 4.6172 0.9882 3027592 ChemDiv3_007387 Oc1ccccc1CNCc2ccccn2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 P18 compound treatment 0.407 0.429 1.01 0.619 0.63 1.73 0.0 0.0201578576462297 0.0415278609273661 1.6049 0.8014 3119322 ChemDiv3_007388 CCOC(=O)c1cnc2c(OC)cccc2c1N3CCC4(CC3)OCCO4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 P19 compound treatment 0.429 0.451 1.06 0.323 0.334 0.92 0.516 0.53615785764623 1.10455631437658 1.7789 0.997 1582507 ChemDiv3_007389 CC(C)c1ccc(CNC(=O)CCc2ccccc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 P20 compound treatment 0.607 0.629 1.48 0.76 0.771 2.12 -0.026 -0.0058421423537703 -0.0120355882774391 2.0693 0.8012 3119323 ChemDiv3_007390 COC(=O)c1ccc2n(C)/c(=N\C(=O)c3ccc(cc3)S(=O)(=O)N4CCCCC4C)/sc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 P21 compound treatment 1.269 1.29 2.69 1.393 1.4 3.25 1.606 1.62615785764623 2.60115840299648 4.9305 0.995 1257313 ChemDiv3_007391 O=C1N(CCSC(=S)N2CCSCC2)Cc3ccccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 P22 compound treatment 0.145 0.167 0.39 1.083 1.09 2.89 0.33 0.35015785764623 0.721371639296047 2.3113 0.7693 1190401 ChemDiv3_007392 Cc1cccc(NC(=O)CSc2cn(CCNC(=O)c3ccc(F)cc3)c4ccccc24)c1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 P23 mock treatment 0.143 0.165 0.39 -0.147 -0.136 -0.37 -0.206 -0.18584214235377 -0.382859467387628 -0.2139 -0.3235 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2021 P24 mock treatment -0.14 -0.118 -0.28 -0.219 -0.208 -0.57 -0.188 -0.16784214235377 -0.34577707947661 -0.6911 -0.9536 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 A01 compound treatment 0.161 0.183 0.43 0.083 0.0935 0.26 0.0 0.0201578576462297 0.0415278609273661 0.4205 0.8369 3063199 Maybridge4_000353 O=C1CCc2cc(ccc2N1)C3=CSC4=NCCN34 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 A02 compound treatment 0.2 0.222 0.52 0.375 0.386 1.06 0.184 0.20415785764623 0.420592270684449 1.1555 0.9219 3178435 Maybridge4_000354 CC1(C)OC(=O)C(C2C3CC4CC(C3)CC2C4)C(=O)O1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 A03 compound treatment 0.5 0.522 1.23 0.333 0.344 0.94 0.258 0.27815785764623 0.573042087651971 1.5844 0.9597 3178436 Maybridge4_000355 Cc1nc(cs1)c2cc(C#N)c(SCCNC(=O)c3ccc(Cl)cc3Cl)nc2C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 A04 compound treatment 0.04 0.0617 0.15 0.048 0.0585 0.16 -0.169 -0.14884214235377 -0.306634558903867 -4.0E-4 -0.0011 1602887 Maybridge4_000356 CC1(C)Oc2c(C=C1)c3c(=O)cc(oc3c4ccoc24)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 A05 compound treatment -0.15 -0.128 -0.3 -0.238 -0.227 -0.62 -0.16 -0.13984214235377 -0.288093364948358 -0.7015 -0.9334 3063200 Maybridge4_000357 COc1cc(OC)nc(/N=C/N(C)C)n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 A06 compound treatment 0.278 0.3 0.7 0.421 0.432 1.19 0.16 0.18015785764623 0.37114908680309 1.3059 0.9141 3178437 Maybridge4_000358 CC1(C)CN=C(NC2CCCCC2)S1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 A07 compound treatment -0.042 -0.0203 -0.05 -0.091 -0.0805 -0.22 0.214 0.23415785764623 0.482396250536147 0.1232 0.2313 3178438 Maybridge4_000359 COc1ccc(CCC(=O)CCc2ccc(OC)cc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 A08 compound treatment -0.038 -0.0163 -0.04 -0.043 -0.0325 -0.09 0.167 0.18715785764623 0.385570015435153 0.1489 0.3745 3063201 Maybridge4_000360 COc1ccccc1OC(=O)NC(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 A09 compound treatment 0.16 0.182 0.43 0.24 0.251 0.69 -0.167 -0.14684214235377 -0.302514293580421 0.4695 0.5429 3178439 Maybridge4_000361 CCOC(=O)c1ccc(cc1)C(=S)N2CCCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 A10 compound treatment 0.583 0.605 1.42 0.571 0.582 1.6 0.576 0.59615785764623 1.22816427407997 2.4529 0.9944 1174208 Maybridge4_000362 CCC1(CCCCN(C)C1=O)c2cccc(OC(=O)C3CCCCC3)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 A11 compound treatment -0.458 -0.436 -1.03 -0.261 -0.25 -0.69 -0.125 -0.10484214235377 -0.215988721788043 -1.1147 -0.8885 3063202 Maybridge4_000363 CN(C)Cc1c(C)cc(C)cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 A12 compound treatment 0.44 0.462 1.09 0.773 0.784 2.15 1.405 1.42515785764623 2.46101469184565 3.2909 0.9551 1469863 Maybridge4_000364 O=C(Nc1nc(cs1)c2ccccc2)C3(CC4CC5CC(C4)C3)C5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 A13 compound treatment 0.242 0.264 0.62 -0.038 -0.0275 -0.08 -0.122 -0.10184214235377 -0.209808323802873 0.1934 0.2934 1002608 Maybridge4_000365 CCOC(=O)c1cnc(S)nc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 A14 compound treatment -1.0 -0.978 -2.3 -1.125 -1.11 -3.06 -0.697 -0.67684214235377 -1.39438460429376 -3.9018 -0.9571 1583969 Maybridge4_000366 Clc1cccc(c1)C(=O)NC2CN3CCC2CC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 A15 compound treatment 0.115 0.137 0.32 0.0 0.0105 0.03 -0.49 -0.46984214235377 -0.967937143317039 -0.3565 -0.3494 3063203 Maybridge4_000367 COc1cc(C#N)c2ccc3ccccc3c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 A16 compound treatment -0.208 -0.186 -0.44 -0.263 -0.252 -0.69 -0.021 -8.42142353770302E-4 -0.00173492496882272 -0.6546 -0.7977 3178440 Maybridge4_000368 CCNC(=Nc1ccc(Cl)cc1)NCC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 A17 compound treatment 0.059 0.0807 0.19 -0.048 -0.0375 -0.1 -0.032 -0.0118421423537703 -0.0243963842477787 0.036 0.1659 1368926 Maybridge4_000369 CC(=O)OCc1ccccc1Sc2ccccc2C(=O)Nc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 A18 compound treatment 0.5 0.522 1.23 0.789 0.8 2.2 0.923 0.94315785764623 1.94303030769795 3.0987 0.9747 1219932 Maybridge4_000370 C1C=C(Nc2nnnn12)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 A19 compound treatment -0.179 -0.157 -0.37 0.0 0.0105 0.03 0.135 0.15515785764623 0.319645770260008 -0.0124 -0.0254 1528436 Maybridge4_000371 Cn1c(nc2ccccc12)N3C(=O)c4cccc5cccc(C3=O)c45 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 A20 compound treatment 0.333 0.355 0.83 0.167 0.178 0.49 0.0 0.0201578576462297 0.0415278609273661 0.7873 0.8139 1375750 Maybridge4_000372 CC1(CC2CC3(C)C1)CC(C2)(C3)C(=O)NN 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 A21 compound treatment 0.042 0.0637 0.15 0.3 0.311 0.85 0.014 0.0341578576462297 0.0703697181914919 0.6197 0.713 1405005 Maybridge4_000373 O=c1nc2sc3ccccc3n2c(=O)n1c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 A22 compound treatment 0.308 0.33 0.78 0.263 0.274 0.75 0.5 0.52015785764623 1.071594191789 1.5004 0.9862 3063251 Maybridge4_000374 C/S(=N\S(=O)(=O)c1ccc(Cl)cc1)/c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 A23 mock treatment 0.042 0.0637 0.15 0.087 0.0975 0.27 -0.097 -0.0768421423537703 -0.158305007259792 0.1498 0.4337 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 A24 mock treatment 0.143 0.165 0.39 -0.045 -0.0345 -0.09 0.184 0.20415785764623 0.420592270684449 0.4118 0.7105 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 B01 compound treatment 1.033 1.05 2.44 0.409 0.42 1.15 0.577 0.59715785764623 1.2302244067417 2.7859 0.9387 3063252 Maybridge4_000375 C1CN(C1)C(c2ccccc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 B02 compound treatment 0.875 0.897 2.11 0.409 0.42 1.15 0.679 0.69915785764623 1.44035793823747 2.715 0.9688 3063253 Maybridge4_000376 CC1CCC(C)N1c2cc(cc(c2)C(F)(F)F)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 B03 compound treatment 0.462 0.484 1.14 0.818 0.829 2.28 0.621 0.64115785764623 1.32087024385752 2.7339 0.9534 3063254 Maybridge4_000377 Cc1ccc(cc1)S(=O)(=O)C[C@H]2O[C@H](C[C@@H]2O)n3cc(I)c(=O)[nH]c3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 B04 compound treatment 0.276 0.298 0.7 0.429 0.44 1.21 0.36 0.38015785764623 0.783175619147745 1.5537 0.9706 3063255 Maybridge4_000378 C/C(=N\O)/c1cc(Cl)cc(Cl)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 B05 compound treatment 0.087 0.109 0.26 0.143 0.154 0.42 0.185 0.20515785764623 0.422652403346172 0.6352 0.9778 3063256 Maybridge4_000379 CCN(CC)Cc1c(C)c(C)c(C)c(C)c1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 B06 compound treatment -0.591 -0.569 -1.34 -0.25 -0.239 -0.66 -0.333 -0.31284214235377 -0.644496315426484 -1.5253 -0.9383 3178441 Maybridge4_000380 Oc1c(Cl)cc(Cl)cc1C2Nc3cc(ccc3-n4cccc24)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 B07 compound treatment -0.409 -0.387 -0.91 -0.238 -0.227 -0.62 -0.519 -0.49884214235377 -1.02768099050701 -1.4803 -0.981 1227211 Maybridge4_000381 CCC(C)(C)NC(=S)Nc1cccc(OC)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 B08 compound treatment 0.222 0.244 0.57 0.261 0.272 0.75 0.094 0.11415785764623 0.235180331129354 0.8975 0.9254 3178442 Maybridge4_000382 Cc1c(C)c(C)c2[nH]c(SCc3nc(no3)c4ccc(Cl)cc4)nc2c1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 B09 compound treatment 0.381 0.403 0.95 0.136 0.147 0.4 0.3 0.32015785764623 0.659567659444348 1.1602 0.949 3063257 Maybridge4_000383 CSC1=C(C#N)C(=O)NC(S1)c2ccc(Cl)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 B10 compound treatment -0.143 -0.121 -0.29 0.13 0.141 0.39 0.139 0.15915785764623 0.327886300906901 0.2475 0.4256 3178443 Maybridge4_000384 C/C(=N\Cc1ccccc1)/c2c(C)cc(C)cc2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 B11 compound treatment 0.556 0.578 1.36 0.364 0.375 1.03 0.711 0.73115785764623 1.50628218341261 2.2484 0.9884 1417340 Maybridge4_000385 COc1cc(cc(OC)c1OC)C2Nc3ccccc3S2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 B12 compound treatment 0.148 0.17 0.4 0.261 0.272 0.75 0.61 0.63015785764623 1.29820878457856 1.4107 0.9104 1464378 Maybridge4_000386 N#CC1CN(CCc2ccccc2)CN(CCc3ccccc3)C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 B13 compound treatment 4.767 4.79 4.11 1.682 1.69 3.51 1.259 1.27915785764623 2.34508411731625 5.7568 0.9765 1213608 Maybridge4_000387 COc1cc(CO)c(CC(=O)NN)cc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 B14 compound treatment 0.125 0.147 0.34 0.227 0.238 0.65 0.393 0.41315785764623 0.851159996984613 1.0674 0.9474 1103050 Maybridge4_000388 CC1(C)OC(=O)C(=Cc2ccc[nH]2)C(=O)O1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 B15 compound treatment 0.538 0.56 1.32 0.773 0.784 2.15 0.724 0.74415785764623 1.53306390801502 2.8883 0.9781 1559616 Maybridge4_000389 COc1cc(OC)cc(c1)c2nc(N)c3c(C)c(sc3n2)c4ccc(OC)c(OC)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 B16 compound treatment 0.276 0.298 0.7 0.429 0.44 1.21 0.115 0.13515785764623 0.278443117025543 1.2623 0.8867 1513039 Maybridge4_000390 Cc1onc(c1NC(=O)N2CCCC2=O)c3c(Cl)cccc3Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 B17 compound treatment -0.227 -0.205 -0.48 -0.211 -0.2 -0.55 -0.3 -0.27984214235377 -0.576511937589616 -0.9298 -0.9973 1918178 Maybridge4_000391 Cc1ccc(NC(=O)C2C(C3CC2C=C3)C(=O)O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 B18 compound treatment 0.19 0.212 0.5 0.1 0.111 0.3 0.12 0.14015785764623 0.288743780334159 0.6295 0.9673 3178444 Maybridge4_000392 CS/C(=N\c1ccccc1C(F)(F)F)/N2CCCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 B19 compound treatment 0.0 0.0217 0.05 0.3 0.311 0.85 0.481 0.50115785764623 1.03245167121626 1.1181 0.8342 3178445 Maybridge4_000393 CCOC(=O)c1nc2ccccc2c(=O)n1/N=C/c3cc(Cl)cc(Cl)c3O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 B20 compound treatment -0.071 -0.0493 -0.12 0.087 0.0975 0.27 0.065 0.0851578576462297 0.175436483939379 0.189 0.5547 3063259 Maybridge4_000394 Cc1c(C)c(C)c(c(C)c1C)S(=O)(=O)N2CCCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 B21 compound treatment 0.565 0.587 1.38 0.524 0.535 1.47 0.5 0.52015785764623 1.071594191789 2.2635 0.9916 3063260 Maybridge4_000395 CSC(=NS(=O)(=O)c1ccccc1)SC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 B22 compound treatment 0.636 0.658 1.55 0.522 0.533 1.46 0.286 0.30615785764623 0.630725802180222 2.1022 0.9465 1232359 Maybridge4_000396 Cc1onc(c1C(=O)ON2C(=O)CCC2=O)c3c(Cl)cccc3Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 B23 mock treatment 0.0 0.0217 0.05 0.095 0.106 0.29 -0.5 -0.47984214235377 -0.988538469934271 -0.3739 -0.3625 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 B24 mock treatment 0.129 0.151 0.35 -0.04 -0.0295 -0.08 -0.013 0.0071578576462297 0.0147461363249635 0.1664 0.4574 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 C01 compound treatment 0.325 0.347 0.82 0.154 0.165 0.45 0.194 0.21415785764623 0.441193597301681 0.9866 0.9564 3063261 Maybridge4_000397 CN(C(=O)COc1cc(n(C)n1)C(F)(F)F)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 C02 compound treatment 0.385 0.407 0.96 0.2 0.211 0.58 0.289 0.30915785764623 0.636906200165392 1.254 0.9747 1015362 Maybridge4_000398 CCOC(=O)c1cccc2C(=O)c3ccccc3-c21 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 C03 compound treatment 0.462 0.484 1.14 0.375 0.386 1.06 0.528 0.54815785764623 1.12927790631726 1.9205 0.9995 1410184 Maybridge4_000399 Cc1ccc(Oc2ncccc2NC(=O)c3ccc(Cl)cc3Cl)c4CCCc41 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 C04 compound treatment 0.538 0.56 1.32 0.625 0.636 1.75 0.808 0.82815785764623 1.70611505159977 2.7534 0.9927 1430911 Maybridge4_000400 OC(=O)CCC(=O)c1ccc2OCCCOc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 C05 compound treatment 0.067 0.0887 0.21 0.043 0.0535 0.15 -0.037 -0.0168421423537703 -0.0346970475563951 0.1853 0.7195 3063262 Maybridge4_000401 COc1cc(OC)nc(N/C=N/O)n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 C06 compound treatment 0.0 0.0217 0.05 0.0 0.0105 0.03 -0.069 -0.0488421423537703 -0.10062129273154 -0.012 -0.1027 1594886 Maybridge4_000402 Cn1c(=O)cc(Nc2ccccc2)c3c(=O)n(c4ccccc4)c(=O)n(c5ccccc5)c13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 C07 compound treatment 1.862 1.88 3.15 1.083 1.09 2.89 1.387 1.40715785764623 2.44742136944009 4.8983 0.9948 3063263 Maybridge4_000403 OC(=O)c1cc(=O)c2c(O)cccc2o1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 C08 compound treatment 0.24 0.262 0.62 0.13 0.141 0.39 0.029 0.0491578576462297 0.101271708117341 0.6368 0.868 3063264 Maybridge4_000404 CC(C)NC(=O)Oc1cccc(Cl)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 C09 compound treatment 2.591 2.61 3.52 1.565 1.58 3.41 1.758 1.77815785764623 2.6947768349092 5.5572 0.9936 3178446 Maybridge4_000405 COC(=O)c1ccc(cc1)C(=O)NN 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 C10 compound treatment 1.083 1.1 2.5 0.792 0.803 2.21 0.757 0.77715785764623 1.60104828585188 3.6405 0.9845 1676301 Maybridge4_000406 COC(=O)C1C(NC(C(C(=O)OC)S1(=O)=O)c2ccccc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 C11 compound treatment -0.042 -0.0203 -0.05 -0.182 -0.171 -0.47 0.05 0.0701578576462297 0.14453449401353 -0.2162 -0.4366 3063265 Maybridge4_000407 O=C1CC(=NN1)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 C12 compound treatment 0.532 0.554 1.3 0.846 0.857 2.35 0.94 0.96015785764623 1.97805256294724 3.2528 0.9742 1343081 Maybridge4_000408 CC(C1CC1)N(C(=O)c2cc(C)c(Cl)cc2Cl)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 C13 compound treatment 0.575 0.597 1.4 0.16 0.171 0.47 0.161 0.18115785764623 0.373209219464813 1.2964 0.8495 1138226 Maybridge4_000409 COc1ccc2c(c1)nnc3n[nH]c(=O)n32 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 C14 compound treatment 0.714 0.736 1.73 0.923 0.934 2.57 1.111 1.13115785764623 2.2126950407219 3.7576 0.9878 1419670 Maybridge4_000410 OC(=O)CNC(=O)CSc1ccc(Cl)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 C15 compound treatment 0.261 0.283 0.66 0.458 0.469 1.29 0.026 0.0461578576462297 0.0950913101321712 1.1821 0.814 3063266 Maybridge4_000411 CC1=C(C#N)C(C(=C(C)N1)C#N)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 C16 compound treatment 0.458 0.48 1.13 0.625 0.636 1.75 0.828 0.84815785764623 1.74731770483424 2.6685 0.9826 3178530 Maybridge4_000412 CCC1(CCCCN(C)C1=O)c2cccc(OC(=O)Nc3ccc(OC(F)(F)F)cc3)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 C17 compound treatment 0.125 0.147 0.34 -0.043 -0.0325 -0.09 -0.086 -0.0658421423537703 -0.135643547980836 0.0694 0.182 1346230 Maybridge4_000413 N#Cc1cccc2cccc(Sc3ccccc3)c12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 C18 compound treatment 0.182 0.204 0.48 0.087 0.0975 0.27 0.185 0.20515785764623 0.422652403346172 0.6754 0.9748 1555561 Maybridge4_000414 COc1ccc(OC)c(CCCc2cc(OC)ccc2OC)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 C19 compound treatment 0.161 0.183 0.43 0.136 0.147 0.4 0.429 0.44915785764623 0.925324772806651 1.0148 0.9252 3063267 Maybridge4_000415 CCN(CC)C(=O)Nc1ccc(OC)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 C20 compound treatment -0.179 -0.157 -0.37 0.074 0.0845 0.23 -0.264 -0.24384214235377 -0.502347161767578 -0.3696 -0.5551 1920088 Maybridge4_000416 S=c1nc(c2ccco2)n(Cc3ccccc3)c(=S)n1/C(=N/Cc4ccccc4)/c5ccco5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 C21 compound treatment 0.615 0.637 1.5 0.545 0.556 1.53 0.5 0.52015785764623 1.071594191789 2.3647 0.9886 3178531 Maybridge4_000417 FC(F)(F)c1cccc(c1)c2nc3ccccn3n2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 C22 compound treatment 0.269 0.291 0.68 0.091 0.102 0.28 0.441 0.46115785764623 0.95004636474733 1.1044 0.9178 3178532 Maybridge4_000418 O=C(/C=C\1/NN=C(NC1=O)c2ccccc2)c3cccs3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 C23 mock treatment 0.375 0.397 0.93 0.091 0.102 0.28 0.029 0.0491578576462297 0.101271708117341 0.7583 0.7744 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 C24 mock treatment -0.463 -0.441 -1.04 0.103 0.114 0.31 -0.167 -0.14684214235377 -0.302514293580421 -0.594 -0.5277 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 D01 compound treatment 1.3 1.32 2.72 1.0 1.01 2.78 0.733 0.75315785764623 1.55160510197053 4.0691 0.9723 3178533 Maybridge4_000419 CC1(C)C2(C)CCC1(OC2=O)C(=O)N3NC(=O)[C@H]([C@@H]3c4ccccc4)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 D02 compound treatment -0.156 -0.134 -0.32 1.107 1.12 2.92 -0.75 -0.72984214235377 -1.50357163536509 0.6359 0.1927 3063268 Maybridge4_000420 FC(F)(F)c1cc(c(Br)c(c1Br)n2cccc2)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 D03 compound treatment 0.423 0.445 1.05 1.0 1.01 2.78 0.485 0.50515785764623 1.04069220186315 2.8079 0.893 1316662 Maybridge4_000421 Clc1ccc(NC(=S)NC(Cn2ccnc2)c3ccccc3)c(Cl)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 D04 compound treatment -0.227 -0.205 -0.48 -0.1 -0.0895 -0.25 -0.036 -0.0158421423537703 -0.0326369148946718 -0.4397 -0.8097 1725083 Maybridge4_000422 Cc1c(N)c2c(cc1N3CCCC3)C(C)(C)CC2(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 D05 compound treatment 1.68 1.7 3.03 1.24 1.25 3.08 1.343 1.36315785764623 2.41339361682501 4.9204 0.9944 1718122 Maybridge4_000423 C1c2sc(Nc3ccccc3)nc2-c4ccccc14 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 D06 compound treatment 0.179 0.201 0.47 0.4 0.411 1.13 0.088 0.10815785764623 0.222819535159014 1.0525 0.8467 3178534 Maybridge4_000424 FC(F)(F)c1cc(cc(c1)S(=O)(=O)N=C2NCCCN2)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 D07 compound treatment 0.385 0.407 0.96 0.448 0.459 1.26 0.675 0.69515785764623 1.43211740759058 2.1066 0.9872 1138900 Maybridge4_000425 CC(C)(C)NC(=O)NCc1ccncc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 D08 compound treatment 0.357 0.379 0.89 0.481 0.492 1.35 -0.059 -0.0388421423537703 -0.0800199661143071 1.2479 0.7703 3178535 Maybridge4_000426 FC(F)(F)c1cc(NCN2C(=O)CCC2=O)cc(c1)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 D09 compound treatment 0.586 0.608 1.43 0.542 0.553 1.52 1.0 1.02015785764623 2.10166052265064 2.9153 0.9847 3178536 Maybridge4_000427 COc1cccc(NC2=C(C#N)C(=O)NC(S2)c3cccc(OC)c3O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 D10 compound treatment 1.367 1.39 2.78 1.04 1.05 2.83 -0.117 -0.0968421423537703 -0.199507660494257 3.1252 0.7864 3063269 Maybridge4_000428 Clc1ccc(cc1)S(=O)(=O)CS(=O)(=O)c2ccc(Cl)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 D11 compound treatment 0.323 0.345 0.81 0.0 0.0105 0.03 0.314 0.33415785764623 0.688409516708474 0.8823 0.8292 1023491 Maybridge4_000429 Oc1ccc(Br)cc1C2Nc3ccccc3S2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 D12 compound treatment 0.625 0.647 1.52 0.475 0.486 1.33 -0.023 -0.0028421423537703 -0.00585519029226926 1.6452 0.8131 3178537 Maybridge4_000430 C/C(=N\O)/c1nnn(c1C)c2cc(cc(c2)C(F)(F)F)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 D13 compound treatment -0.037 -0.0153 -0.04 -0.2 -0.189 -0.52 0.207 0.22715785764623 0.467975321904084 -0.0512 -0.0731 1381610 Maybridge4_000431 CC1(C)C2CCC(C2)C1(C)NC(=S)NCC3CCCO3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 D14 compound treatment 0.64 0.662 1.56 0.333 0.344 0.94 0.583 0.60315785764623 1.24258520271204 2.1611 0.9805 3178538 Maybridge4_000432 FC(F)(F)c1cccc(CS(=O)(=O)Cc2cccc(c2)C(F)(F)F)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 D15 compound treatment 0.522 0.544 1.28 0.84 0.851 2.34 0.25 0.27015785764623 0.556561026358185 2.409 0.8851 1650135 Maybridge4_000433 Cc1c(C)c(C)c(C(=O)c2ccccc2C(=O)NCc3cccnc3)c(C)c1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 D16 compound treatment 0.0 0.0217 0.05 -0.043 -0.0325 -0.09 0.107 0.12715785764623 0.261962055731756 0.1292 0.4591 1002759 Maybridge4_000434 OC(C(O)C(O)c1nc2ccccc2[nH]1)C(O)c3nc4ccccc4[nH]3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 D17 compound treatment 0.609 0.631 1.48 0.292 0.303 0.83 0.286 0.30615785764623 0.630725802180222 1.7007 0.9376 1658002 Maybridge4_000435 Cc1c(C)c(C)c(CSC2CC(=O)N(C2=O)c3ccccc3)c(C)c1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 D18 compound treatment 0.16 0.182 0.43 -0.182 -0.171 -0.47 0.139 0.15915785764623 0.327886300906901 0.164 0.2292 3062531 Maybridge4_000436 Clc1ccc(cc1Cl)S(=O)(=O)NC(=N)c2ccccn2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 D19 compound treatment -0.231 -0.209 -0.49 0.16 0.171 0.47 -0.216 -0.19584214235377 -0.403460794004861 -0.2467 -0.3121 2117992 Maybridge4_000437 COc1cccc(/C=N/O)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 D20 compound treatment -0.321 -0.299 -0.7 -0.29 -0.279 -0.77 -0.457 -0.43684214235377 -0.89995276548017 -1.3695 -0.9947 1204180 Maybridge4_000438 Clc1ccc(cc1Cl)S(=O)(=O)NCCc2c[nH]c3ccccc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 D21 compound treatment 0.516 0.538 1.26 0.6 0.611 1.68 0.643 0.66315785764623 1.36619316241543 2.4876 0.9926 3062533 Maybridge4_000439 CS/C(=N\S(=O)(=O)c1ccccc1)/N2CCCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 D22 compound treatment 0.25 0.272 0.64 0.4 0.411 1.13 -0.068 -0.0478421423537703 -0.0985611600698166 0.9633 0.7409 1417838 Maybridge4_000440 COC(=O)CC1(Oc2ccc(Br)cc2C(=O)N1c3ccc(F)cc3F)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 D23 mock treatment 0.129 0.151 0.35 0.32 0.331 0.91 0.343 0.36315785764623 0.748153363898449 1.1609 0.9447 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 D24 mock treatment 0.118 0.14 0.33 0.205 0.216 0.59 -0.109 -0.0888421423537703 -0.183026599200471 0.4259 0.6071 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 E01 compound treatment 0.125 0.147 0.34 -0.042 -0.0315 -0.09 0.265 0.28515785764623 0.587463016284034 0.4885 0.7113 3062534 Maybridge4_000441 Cn1nc(OC(C)(C)C(=O)Oc2ccc(Cl)cc2Cl)cc1C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 E02 compound treatment -0.333 -0.311 -0.73 -0.28 -0.269 -0.74 0.029 0.0491578576462297 0.101271708117341 -0.7919 -0.7568 1024184 Maybridge4_000442 CCC(=O)c1ccc(OC)cc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 E03 compound treatment 0.385 0.407 0.96 0.429 0.44 1.21 -0.438 -0.41784214235377 -0.860810244907428 0.7526 0.4264 1519339 Maybridge4_000443 Cc1ccc(Oc2ncccc2NC(=O)CSc3ccccn3)c4CCCc41 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 E04 compound treatment -0.097 -0.0753 -0.18 0.136 0.147 0.4 0.001 0.0211578576462297 0.0435879935890893 0.1553 0.3513 3062535 Maybridge4_000444 Cc1cc(=O)n(CCO)c(=O)[nH]1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 E05 compound treatment -0.029 -0.00735 -0.02 -0.048 -0.0375 -0.1 0.192 0.21215785764623 0.437073331978235 0.1829 0.4071 3178539 Maybridge4_000445 OC(=O)CC(C(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C2=CCCCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 E06 compound treatment 0.318 0.34 0.8 0.556 0.567 1.56 0.56 0.58015785764623 1.1952021514924 2.0501 0.9675 1643916 Maybridge4_000446 O=C(N1CCCCC1)c2cccc3Cc4ccccc4-c32 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 E07 compound treatment 0.619 0.641 1.51 0.364 0.375 1.03 0.139 0.15915785764623 0.327886300906901 1.6536 0.8918 3178540 Maybridge4_000447 OC(=O)c1oc(C(=O)O)c(OCc2ccccc2)c1OCc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 E08 compound treatment 0.318 0.34 0.8 0.048 0.0585 0.16 -0.059 -0.0388421423537703 -0.0800199661143071 0.508 0.6203 3062536 Maybridge4_000448 O=C(Oc1ccccc1)N2CCCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 E09 compound treatment 1.28 1.3 2.7 1.19 1.2 3.02 1.714 1.73415785764623 2.66865197504335 4.846 0.9984 1039079 Maybridge4_000449 OC(=O)c1cccc(Cl)c1C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 E10 compound treatment 1.259 1.28 2.68 1.182 1.19 3.01 1.968 1.98815785764623 2.8097965232722 4.9104 0.9988 1423015 Maybridge4_000450 CC(=O)N[C@@H](Cc1ccccc1)C(=O)NN 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 E11 compound treatment -0.435 -0.413 -0.97 -0.682 -0.671 -1.84 -0.909 -0.88884214235377 -1.83113272857909 -2.6838 -0.967 3178542 Maybridge4_000451 OC(Cn1ccccc1=N)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 E12 compound treatment 0.091 0.113 0.27 0.182 0.193 0.53 0.382 0.40215785764623 0.828498537705657 0.9368 0.9201 3062537 Maybridge4_000452 CC(C1CC1)N(C(=O)C)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 E13 compound treatment 0.452 0.474 1.11 0.125 0.136 0.37 0.029 0.0491578576462297 0.101271708117341 0.9168 0.7775 1704451 Maybridge4_000453 CN(C)C(=O)c1cccc2C(=O)c3ccccc3-c21 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 E14 compound treatment 0.393 0.415 0.98 0.5 0.511 1.4 0.529 0.54915785764623 1.13133803897898 2.0263 0.9888 3178543 Maybridge4_000454 CC(C)(C)C(=O)Nc1ccn([C@H]2C[C@H](O)[C@@H](COC(=O)C(C)(C)C)O2)c(=O)n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 E15 compound treatment -0.04 -0.0183 -0.04 0.048 0.0585 0.16 0.28 0.30015785764623 0.618365006209883 0.425 0.6636 3062540 Maybridge4_000455 COc1ccc2c(OC)ccc3C(=O)C=Cc1c32 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 E16 compound treatment 0.207 0.229 0.54 0.286 0.297 0.81 -0.26 -0.23984214235377 -0.494106631120685 0.4957 0.453 1289531 Maybridge4_000456 Clc1ccc(cc1)C(=O)OC2CN3CCC2CC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 E17 compound treatment 0.083 0.105 0.25 -0.023 -0.0125 -0.03 -0.077 -0.0568421423537703 -0.117102354025326 0.0548 0.1993 1672892 Maybridge4_000457 CNC(=O)c1ccccc1S(=O)c2cccc3cccc(C(=O)O)c23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 E18 compound treatment 0.278 0.3 0.7 0.313 0.324 0.89 0.292 0.31215785764623 0.643086598150562 1.2915 0.9903 3062541 Maybridge4_000458 COc1ccc(OC)c(CCCCc2cc(OC)ccc2OC)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 E19 compound treatment -0.143 -0.121 -0.29 0.048 0.0585 0.16 0.036 0.0561578576462297 0.115692636749404 -0.0051 -0.0148 3178544 Maybridge4_000459 Clc1ccc(S/C=C/C(=O)c2ccccc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 E20 compound treatment 0.16 0.182 0.43 0.25 0.261 0.72 0.464 0.48415785764623 0.997429415966965 1.2359 0.9507 3062542 Maybridge4_000460 C/C(=N\O)/C1(CC2(C)CC3(C)CC(C)(C2)C1)C3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 E21 compound treatment 0.64 0.662 1.56 0.5 0.511 1.4 0.767 0.78715785764623 1.62164961246912 2.6448 0.9982 3178545 Maybridge4_000461 CC(=O)OC[C@H]1O[C@@H](Nc2ccc(C)cc2)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H]1OC(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 E22 compound treatment 0.88 0.902 2.12 0.542 0.553 1.52 1.433 1.45315785764623 2.48179576093301 3.534 0.9815 3062543 Maybridge4_000462 CC1(C)N(O)C(NC1=S)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 E23 mock treatment -0.04 -0.0183 -0.04 -0.286 -0.275 -0.76 -0.1 -0.0798421423537703 -0.164485405244961 -0.5569 -0.7178 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 E24 mock treatment 0.045 0.0667 0.16 0.214 0.225 0.62 0.054 0.0741578576462297 0.152775024660423 0.535 0.8171 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 F01 compound treatment 0.6 0.622 1.46 0.667 0.678 1.86 0.808 0.82815785764623 1.70611505159977 2.9042 0.9952 3178546 Maybridge4_000463 Fc1ccc2CC(=O)C(Cc2c1)C3=Cc4ccc(F)cc4CC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 F02 compound treatment 0.5 0.522 1.23 0.5 0.511 1.4 0.7 0.72015785764623 1.48362072413366 2.375 0.997 1526672 Maybridge4_000464 COc1ccc(CCNC(=O)c2nc3ccccc3c(=O)n2n4cccc4)cc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 F03 compound treatment -0.44 -0.418 -0.98 -0.364 -0.353 -0.97 -0.151 -0.13084214235377 -0.269552170992848 -1.2845 -0.9119 3062544 Maybridge4_000465 CC(OC(=O)c1cccc(Cl)c1)c2ccc[n+](C)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 F04 compound treatment 0.655 0.677 1.59 0.583 0.594 1.63 0.323 0.34315785764623 0.706950710663984 2.2688 0.9508 1352177 Maybridge4_000466 CSc1cccc(NC(=S)Nc2cc3c(c(N)c2C)C(C)(C)CC3(C)C)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 F05 compound treatment 0.435 0.457 1.07 0.227 0.238 0.65 0.172 0.19215785764623 0.395870678743769 1.2256 0.93 3062545 Maybridge4_000467 CC(C=C1C(=O)NC(=O)NC1=O)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 F06 compound treatment 0.238 0.26 0.61 0.136 0.147 0.4 0.074 0.0941578576462297 0.193977677894888 0.6971 0.9211 3062546 Maybridge4_000468 SC1=NC2(CCCC2)NN1c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 F07 compound treatment -1.783 -1.76 -4.14 -1.333 -1.32 -3.63 -1.457 -1.43684214235377 -2.96008542720344 -6.1992 -0.991 3178547 Maybridge4_000469 C(c1ccc(/N=C/c2ccccn2)cc1)c3ccc(/N=C/c4ccccn4)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 F08 compound treatment 0.08 0.102 0.24 0.174 0.185 0.51 -0.156 -0.13584214235377 -0.279852834301465 0.2693 0.4297 1528873 Maybridge4_000470 O=C1CCC(=O)N1CNc2ccccn2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 F09 compound treatment 0.955 0.977 2.3 0.667 0.678 1.86 0.065 0.0851578576462297 0.175436483939379 2.5026 0.8448 1318293 Maybridge4_000471 CC(C)(C)C(=O)Nc1ccccc1C(=O)NCc2cccnc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 F10 compound treatment 0.429 0.451 1.06 0.286 0.297 0.81 0.65 0.67015785764623 1.38061409104749 1.8796 0.978 3178548 Maybridge4_000472 Clc1ccc(SCc2ccc(NC(=O)Nc3cccc(Cl)c3)o2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 F11 compound treatment 1.375 1.4 2.79 1.474 1.48 3.33 1.976 1.99615785764623 2.81388874406687 5.1553 0.9965 3062547 Maybridge4_000473 NC(=N)Nc1nc(cs1)c2ccc(cc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 F12 compound treatment 1.0 1.02 2.4 0.962 0.973 2.67 1.232 1.25215785764623 2.32213206495577 4.2711 0.9982 3178625 Maybridge4_000474 CS/C(=C(/C#N)\C(=O)c1cccs1)/Nc2cccc(Cl)c2Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 F13 compound treatment 0.857 0.879 2.07 -0.143 -0.132 -0.36 0.125 0.14515785764623 0.299044443642775 1.1559 0.5452 3178626 Maybridge4_000475 OC(Cc1ccccc1)(c2ccccc2)c3ccccc3NC(=S)NC4CC5CC4C=C5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 F14 compound treatment 0.478 0.5 1.18 0.435 0.446 1.22 0.433 0.45315785764623 0.933565303453544 1.9244 0.9935 3062548 Maybridge4_000476 Cc1nnsc1C(=O)Nc2cccnc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 F15 compound treatment 0.5 0.522 1.23 0.5 0.511 1.4 0.448 0.46815785764623 0.964467293379393 2.0753 0.9889 1004988 Maybridge4_000477 ON=C(Cc1ccccc1)Cc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 F16 compound treatment 0.071 0.0927 0.22 0.174 0.185 0.51 0.0 0.0201578576462297 0.0415278609273661 0.4426 0.7996 3178627 Maybridge4_000478 Cc1onc(c1C(=O)NC(=S)N2CCOCC2)c3c(Cl)cccc3Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 F17 compound treatment 0.36 0.382 0.9 0.476 0.487 1.34 0.3 0.32015785764623 0.659567659444348 1.671 0.9602 3062549 Maybridge4_000479 NC(=O)Nc1ccc(cc1)/C(=C/c2ccncc2)/C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 F18 compound treatment 0.476 0.498 1.17 0.619 0.63 1.73 0.467 0.48715785764623 1.00360981395214 2.2541 0.9727 3062550 Maybridge4_000480 CN(C)C(=S)SCc1c(C)c(C)c(C)c(C)c1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 F19 compound treatment 0.522 0.544 1.28 0.762 0.773 2.12 0.343 0.36315785764623 0.748153363898449 2.3959 0.9255 3178628 Maybridge4_000481 COc1ccc(cc1)n2c(CC#N)nnc2SCc3c(C)c(C)c(C)c(C)c3C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 F20 compound treatment 0.333 0.355 0.83 0.182 0.193 0.53 0.133 0.15315785764623 0.315525504936562 0.9693 0.9347 3178629 Maybridge4_000482 CC1(C)ON(C(=N1)NC(=O)NC(=O)c2ccccc2Cl)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 F21 compound treatment 0.261 0.283 0.66 0.085 0.0955 0.26 0.189 0.20915785764623 0.430892933993065 0.7842 0.9396 3062551 Maybridge4_000483 O=S(=O)(/N=C/1\NCC2CCCC2N1)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 F22 compound treatment 1.0 1.02 2.4 1.05 1.06 2.85 0.796 0.81615785764623 1.68139345965909 4.0014 0.9791 3178630 Maybridge4_000484 CC(CO)(CO)NC(=S)Nc1ccc(F)c(Cl)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 F23 mock treatment 0.043 0.0647 0.15 0.13 0.141 0.39 -0.023 -0.0028421423537703 -0.00585519029226926 0.3074 0.7405 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 F24 mock treatment -0.2 -0.178 -0.42 0.115 0.126 0.34 0.013 0.0331578576462297 0.0683095855297686 -0.0036 -0.0066 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 G01 compound treatment 1.268 1.29 2.69 0.538 0.549 1.51 0.548 0.56815785764623 1.17048055955172 3.0988 0.9397 1441207 Maybridge4_000485 CC(C)(C)c1cc2[nH]c(=N)[nH]c(=N)n2n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 G02 compound treatment 0.143 0.165 0.39 0.292 0.303 0.83 0.341 0.36115785764623 0.744033098575003 1.1332 0.9595 1390371 Maybridge4_000486 O=c1c(Cc2ccccc2OCc3ccccc3)coc4ccccc14 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 G03 compound treatment 0.96 0.982 2.31 1.0 1.01 2.78 1.047 1.06715785764623 2.15002701701079 4.1777 0.994 3062552 Maybridge4_000487 COc1ccccc1C2OC(=O)C[C@H]2C(=O)NN 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 G04 compound treatment 0.2 0.222 0.52 0.261 0.272 0.75 0.4 0.42015785764623 0.865580925616676 1.2316 0.9805 1630105 Maybridge4_000488 Brc1ccc(cc1)C(=O)c2cc3OCCCOc3cc2Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 G05 compound treatment 0.346 0.368 0.86 0.318 0.329 0.9 0.098 0.11815785764623 0.243420861776247 1.1611 0.9116 1255736 Maybridge4_000489 COc1cc(OC)nc(NCC(NC(=O)c2ccccc2)C(=O)N)n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 G06 compound treatment -0.743 -0.721 -1.7 0.091 0.102 0.28 0.037 0.0571578576462297 0.117752769411127 -0.7507 -0.4355 1191076 Maybridge4_000490 CNc1cc(=O)n(c2ccccc2)c(=O)n1c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 G07 compound treatment -0.486 -0.464 -1.09 -0.095 -0.0845 -0.23 -0.067 -0.0468421423537703 -0.0965010274080934 -0.8204 -0.7319 1024944 Maybridge4_000491 CCOC(=O)c1oc(C(=O)OCC)c(O)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 G08 compound treatment 0.286 0.308 0.72 0.538 0.549 1.51 0.214 0.23415785764623 0.482396250536147 1.5666 0.9002 3062592 Maybridge4_000492 CC(C)(C)c1ccc2cc(C#N)c(C#N)cc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 G09 compound treatment 0.8 0.822 1.93 1.227 1.24 3.07 0.917 0.93715785764623 1.93066951172761 4.0017 0.9742 3062593 Maybridge4_000493 O=C1N(CCCCN2C(=O)c3ccccc3S2(=O)=O)S(=O)(=O)c4ccccc14 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 G10 compound treatment 0.704 0.726 1.71 0.5 0.511 1.4 0.412 0.43215785764623 0.890302517557355 2.3095 0.9695 3062594 Maybridge4_000494 Cc1ccc(NC(=O)N(C2=NCC(C)(C)S2)c3ccc(F)c(Cl)c3)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 G11 compound treatment -0.4 -0.378 -0.89 -0.174 -0.163 -0.45 0.083 0.10315785764623 0.212518871850398 -0.6505 -0.6381 1051499 Maybridge4_000495 CC(O)c1ccc2ccccc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 G12 compound treatment 0.51 0.532 1.25 0.345 0.356 0.98 0.625 0.64515785764623 1.32911077450441 2.0535 0.992 1332464 Maybridge4_000496 OCCOC(=O)c1cccc2C(=O)c3ccccc3-c21 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 G13 compound treatment 0.474 0.496 1.17 0.174 0.185 0.51 0.065 0.0851578576462297 0.175436483939379 1.0672 0.8315 1397918 Maybridge4_000497 CCCN(CCC)C(=O)c1cccc2C(=O)c3ccccc3-c21 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 G14 compound treatment 0.304 0.326 0.77 0.76 0.771 2.12 1.364 1.38415785764623 2.42977807392512 3.0675 0.926 3178631 Maybridge4_000498 CC(C)(C)C(=O)OC[C@H]1O[C@H](C[C@@H]1OC(=O)C(C)(C)C)n2cnc3c(N)ncnc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 G15 compound treatment 0.545 0.567 1.33 0.636 0.647 1.78 0.273 0.29315785764623 0.60394407757782 2.144 0.9315 3062595 Maybridge4_000499 O=C(OC1=CC(=O)c2cccc3cccc1c23)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 G16 compound treatment 0.333 0.355 0.83 0.375 0.386 1.06 0.0 0.0201578576462297 0.0415278609273661 1.1173 0.8282 1645132 Maybridge4_000500 O=C(NC1CCN(Cc2cccc3ccccc23)CC1)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 G17 compound treatment 0.2 0.222 0.52 0.261 0.272 0.75 0.517 0.53715785764623 1.1066164470383 1.3707 0.9566 1430296 Maybridge4_000501 OCc1cccc2cccc(S(=O)c3cccc4cccc(C(=O)O)c34)c12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 G18 compound treatment 0.514 0.536 1.26 0.333 0.344 0.94 0.0 0.0201578576462297 0.0415278609273661 1.2965 0.8232 1284168 Maybridge4_000502 Brc1ccc(Cc2csc3ccccc3c2=O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 G19 compound treatment 0.667 0.689 1.62 0.25 0.261 0.72 0.25 0.27015785764623 0.556561026358185 1.67 0.8995 3178632 Maybridge4_000503 FC(F)(F)Oc1ccccc1NC(=O)CC(=O)Nc2ccccc2OC(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 G20 compound treatment 0.047 0.0687 0.16 -0.28 -0.269 -0.74 0.02 0.0401578576462297 0.0827305141618315 -0.2865 -0.3758 1186920 Maybridge4_000504 NNC(=O)C1(CCCC2CCC1)C2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 G21 compound treatment 0.4 0.422 0.99 0.522 0.533 1.46 0.73 0.75015785764623 1.54542470398536 2.3098 0.9837 3062596 Maybridge4_000505 FC1(C(=O)Nc2c(Cl)c(Cl)ccc2C1=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 G22 compound treatment 0.2 0.222 0.52 0.261 0.272 0.75 0.412 0.43215785764623 0.890302517557355 1.2458 0.9785 3178633 Maybridge4_000506 CC(C)(C)OC(=O)Cn1ccc(=O)[nH]c1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 G23 mock treatment -0.036 -0.0143 -0.03 0.88 0.891 2.45 0.25 0.27015785764623 0.556561026358185 1.7146 0.6832 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 G24 mock treatment -0.067 -0.0453 -0.11 0.429 0.44 1.21 0.146 0.16615785764623 0.342307229538964 0.8333 0.6615 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 H01 compound treatment 1.867 1.89 3.15 1.308 1.32 3.16 1.133 1.15315785764623 2.23343834395965 4.9318 0.9886 3178634 Maybridge4_000507 O/N=C(/C1CC2CCC1CC2)\c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 H02 compound treatment -0.111 -0.0893 -0.21 -0.24 -0.229 -0.63 -0.314 -0.29384214235377 -0.605353794853742 -0.8349 -0.9287 1138209 Maybridge4_000508 N1C(c2cccn2-c3ccccc13)c4cccnc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 H03 compound treatment 0.36 0.382 0.9 0.083 0.0935 0.26 -0.086 -0.0658421423537703 -0.135643547980836 0.5884 0.6236 1326325 Maybridge4_000509 Cc1c(C)c(C)c(CN2C(=O)c3ccccc3C2=O)c(C)c1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 H04 compound treatment 0.138 0.16 0.38 -0.233 -0.222 -0.61 -0.172 -0.15184214235377 -0.312814956889037 -0.3167 -0.4046 3062597 Maybridge4_000510 Cc1c(cc2c(c1n3cccc3)C(C)(C)CC2(C)C)N4CCCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 H05 compound treatment 1.0 1.02 2.4 0.4 0.411 1.13 0.393 0.41315785764623 0.851159996984613 2.5303 0.9075 3178635 Maybridge4_000511 Fc1ccc(cc1)C(=O)CSc2nsc(SCC(=O)c3ccc(F)cc3)c2C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 H06 compound treatment 0.625 0.647 1.52 0.5 0.511 1.4 0.5 0.52015785764623 1.071594191789 2.3069 0.9899 3178636 Maybridge4_000512 CC(C)C1CCC(C)CC1NC(=S)Nc2cccc(F)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 H07 compound treatment 0.4 0.422 0.99 0.32 0.331 0.91 1.429 1.44915785764623 2.47885372343892 2.5282 0.8965 1248377 Maybridge4_000513 CC1CCCCN1C(=S)Nc2ccc(cc2)S(=O)(=O)N3CCCCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 H08 compound treatment 0.833 0.855 2.01 0.357 0.368 1.01 0.148 0.16815785764623 0.346427494862411 1.9439 0.8539 3178637 Maybridge4_000514 COc1cccc(OC)c1C(=O)Nc2cc(c(Cl)cc2OC)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 H09 compound treatment -0.033 -0.0113 -0.03 0.292 0.303 0.83 0.317 0.33715785764623 0.694589914693644 0.8656 0.7988 1054040 Maybridge4_000515 CC(C)C1=NNC(=O)C1(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 H10 compound treatment -0.286 -0.264 -0.62 0.542 0.553 1.52 0.7 0.72015785764623 1.48362072413366 1.3741 0.6212 1253333 Maybridge4_000516 Nc1nc2c(nnn2c3ccccc13)C(=O)N4CCOCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 H11 compound treatment 0.735 0.757 1.78 0.63 0.641 1.76 0.921 0.94115785764623 1.9389100423745 3.1633 0.999 1700266 Maybridge4_000517 COc1ccc(CCNC(=S)NCCc2ccccc2)cc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 H12 compound treatment 0.233 0.255 0.6 0.2 0.211 0.58 -0.154 -0.13384214235377 -0.275732568978018 0.5207 0.5935 3178638 Maybridge4_000518 O/N=C(\C#N)/C(=O)c1ccco1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 H13 compound treatment 4.034 4.06 3.96 3.385 3.4 4.42 1.676 1.69615785764623 2.64546611845161 6.3659 0.9797 1672819 Maybridge4_000519 CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)NN 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 H14 compound treatment 0.231 0.253 0.59 0.111 0.122 0.33 0.071 0.0911578576462297 0.187797279909719 0.6444 0.9113 3178639 Maybridge4_000520 Fc1cc(F)c(NC(=S)N2CCOCC2)c(F)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 H15 compound treatment 0.407 0.429 1.01 0.833 0.844 2.32 0.088 0.10815785764623 0.222819535159014 2.049 0.8075 1546700 Maybridge4_000521 Cc1c(C)c(C)c(C(=O)c2ccccc2C(=O)NN)c(C)c1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 H16 compound treatment 0.154 0.176 0.41 0.115 0.126 0.34 0.103 0.12315785764623 0.253721525084863 0.5842 0.9817 3062598 Maybridge4_000522 Fc1cccc(NCc2cccs2)c1C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 H17 compound treatment 0.375 0.397 0.93 0.28 0.291 0.8 0.419 0.43915785764623 0.904723446189418 1.522 0.9978 3178640 Maybridge4_000523 NC(=O)Nc1ccc(cc1)/C(=C/c2ccc(Cl)c(Cl)c2)/C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 H18 compound treatment 0.16 0.182 0.43 0.0 0.0105 0.03 0.111 0.13115785764623 0.27020258637865 0.4195 0.8283 3062599 Maybridge4_000524 CN(C)C(=S)SCC(=O)c1ccc(Cl)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 H19 compound treatment 0.481 0.503 1.18 0.462 0.473 1.3 0.724 0.74415785764623 1.53306390801502 2.3175 0.9941 1221296 Maybridge4_000525 Cc1cc(C)c2-c3[nH]c(nc3C(C)(C)Cc2c1)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 H20 compound treatment 0.303 0.325 0.76 0.5 0.511 1.4 0.781 0.80115785764623 1.65049146973324 2.2038 0.9595 1556252 Maybridge4_000526 Cc1c(C)c(C)c(c(C)c1C)S(=O)(=O)NC(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 H21 compound treatment 0.375 0.397 0.93 -0.241 -0.23 -0.63 0.839 0.85915785764623 1.76997916411319 1.195 0.5694 3062600 Maybridge4_000527 CC1CN/C(=N/S(=O)(=O)c2ccccc2)/N1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 H22 compound treatment 0.733 0.755 1.78 0.481 0.492 1.35 0.686 0.70615785764623 1.45477886686953 2.6447 0.9931 1621149 Maybridge4_000528 CC1CC(C)CN(C1)c2ccc(NS(=O)(=O)c3ccccc3)cc2C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 H23 mock treatment 0.0 0.0217 0.05 -0.037 -0.0265 -0.07 -0.103 -0.0828421423537703 -0.170665803230131 -0.1111 -0.5775 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 H24 mock treatment 0.111 0.133 0.31 0.091 0.102 0.28 -0.202 -0.18184214235377 -0.374618936740735 0.125 0.2225 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 I01 compound treatment 0.645 0.667 1.57 0.174 0.185 0.51 0.25 0.27015785764623 0.556561026358185 1.5195 0.8735 3062601 Maybridge4_000529 Cc1ccc(Oc2ncc(cc2Cl)C(F)(F)F)c3CCCc31 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 I02 compound treatment 0.538 0.56 1.32 0.696 0.707 1.94 0.727 0.74715785764623 1.53924430600019 2.7697 0.9872 3178641 Maybridge4_000530 CCOC(=O)CSc1nnc(S)s1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 I03 compound treatment 1.087 1.11 2.5 0.625 0.636 1.75 1.778 1.79815785764623 2.70640464986234 4.0163 0.9845 3178642 Maybridge4_000531 Cc1nc(cs1)c2cc(C#N)c(SCCNS(=O)(=O)c3ccc(cc3)C(C)(C)C)nc2C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 I04 compound treatment 0.714 0.736 1.73 0.55 0.561 1.54 0.397 0.41715785764623 0.859400527631506 2.3846 0.965 1202864 Maybridge4_000532 Cc1ccc(cc1)C(=O)C2C(=O)N(C(=O)N(C2=O)c3ccccc3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 I05 compound treatment -0.174 -0.152 -0.36 -0.227 -0.216 -0.59 0.143 0.16315785764623 0.336126831553794 -0.3562 -0.4618 1219965 Maybridge4_000533 Cc1nn(nc1C(=O)ON2C(=O)C3C4OC(C=C4)C3C2=O)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 I06 compound treatment 0.75 0.772 1.82 0.611 0.622 1.71 0.643 0.66315785764623 1.36619316241543 2.8229 0.9932 3062602 Maybridge4_000534 COc1ccc(/C=C\2/C(Oc3ccccc3C2=O)c4ccccc4)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 I07 compound treatment 0.045 0.0667 0.16 0.25 0.261 0.72 0.538 0.55815785764623 1.14987923293449 1.1677 0.8564 1277364 Maybridge4_000535 CCOC(=O)c1c(O)c(O)c(C(=O)OCC)n1c2ccc(OC)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 I08 compound treatment 0.24 0.262 0.62 0.429 0.44 1.21 0.345 0.36515785764623 0.752273629221896 1.487 0.9592 1178381 Maybridge4_000536 Fc1ccc2[nH]c3CCN(Cc3c2c1)C(=O)NCC=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 I09 compound treatment 0.174 0.196 0.46 0.143 0.154 0.42 -0.097 -0.0768421423537703 -0.158305007259792 0.4179 0.6488 1497959 Maybridge4_000537 CC(C)C1CCC(C)CC1NC(=O)c2cccc3ccccc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 I10 compound treatment -0.231 -0.209 -0.49 -0.174 -0.163 -0.45 0.125 0.14515785764623 0.299044443642775 -0.371 -0.5078 1039563 Maybridge4_000538 Clc1ccc2oc(cc(=O)c2c1)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 I11 compound treatment 0.0 0.0217 0.05 -0.25 -0.239 -0.66 0.188 0.20815785764623 0.428832801331342 -0.1029 -0.1307 1035419 Maybridge4_000539 O=C(c1ccccc1)c2ccc(cc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 I12 compound treatment -0.64 -0.618 -1.45 -0.75 -0.739 -2.03 -0.784 -0.76384214235377 -1.57361614586368 -2.9214 -0.9893 3178724 Maybridge4_000540 Sc1nn(c2ccc(Cl)cc2)c(=S)s1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 I13 compound treatment -0.1 -0.0783 -0.18 -0.125 -0.114 -0.31 0.029 0.0491578576462297 0.101271708117341 -0.2295 -0.6067 1060199 Maybridge4_000541 CNC(=O)c1cccc2C(=O)c3ccccc3-c21 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 I14 compound treatment 2.606 2.63 3.52 1.621 1.63 3.46 1.147 1.16715785764623 2.2464354415153 5.3304 0.9822 3178725 Maybridge4_000542 NNC(=O)c1cc(n[nH]1)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 I15 compound treatment -0.458 -0.436 -1.03 -0.361 -0.35 -0.96 -0.172 -0.15184214235377 -0.312814956889037 -1.3292 -0.9219 1005720 Maybridge4_000543 CN(C)c1ccc(Cc2ccc(cc2)N(C)C)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 I16 compound treatment 0.074 0.0957 0.23 0.211 0.222 0.61 -0.234 -0.21384214235377 -0.44054318191588 0.227 0.2894 1587057 Maybridge4_000544 COc1ccccc1C2CCN(Cc3cccc4ccccc34)CC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 I17 compound treatment 0.25 0.272 0.64 0.182 0.193 0.53 56.75 56.7701578576462 4.74608407321047 3.4146 0.7087 2075442 Maybridge4_000545 CN1[S+](c2ccccc2C(=O)O)c3cccc4cccc(C1=O)c34 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 I18 compound treatment 0.455 0.477 1.12 0.4 0.411 1.13 0.583 0.60315785764623 1.24258520271204 2.0161 0.9989 3178726 Maybridge4_000546 Nc1ccccc1SC(CC(=O)c2ccc(Br)cc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 I19 compound treatment 0.042 0.0637 0.15 0.182 0.193 0.53 0.069 0.0891578576462297 0.183677014586272 0.498 0.859 1287387 Maybridge4_000547 OCC(O)Cn1c2ccc(Br)cc2c3cc(Br)ccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 I20 compound treatment 0.458 0.48 1.13 0.143 0.154 0.42 0.161 0.18115785764623 0.373209219464813 1.1105 0.8806 1441014 Maybridge4_000548 OC(=O)C1(CCCC2(CCC1)C(=O)O)C2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 I21 compound treatment 0.043 0.0647 0.15 0.136 0.147 0.4 0.069 0.0891578576462297 0.183677014586272 0.4263 0.911 1343250 Maybridge4_000549 O=C1C(C2c3ccccc3Oc4ccccc24)C(=O)c5ccccc15 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 I22 compound treatment 0.609 0.631 1.48 0.524 0.535 1.47 0.444 0.46415785764623 0.9562267627325 2.2566 0.9827 3062641 Maybridge4_000550 OC[C@H]1O[C@@H](Oc2c[nH]c3ccc(Br)c(Cl)c23)[C@H](O)[C@@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 I23 mock treatment 0.238 0.26 0.61 0.19 0.201 0.55 -0.125 -0.10484214235377 -0.215988721788043 0.5461 0.6421 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 I24 mock treatment -0.25 -0.228 -0.54 0.12 0.131 0.36 0.212 0.23215785764623 0.4782759852127 0.1731 0.2154 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 J01 compound treatment 0.0 0.0217 0.05 0.087 0.0975 0.27 0.115 0.13515785764623 0.278443117025543 0.3449 0.8848 3062642 Maybridge4_000551 COC(=O)C1CCC(=O)C(C1)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 J02 compound treatment 0.25 0.272 0.64 0.227 0.238 0.65 0.207 0.22715785764623 0.467975321904084 1.016 0.9899 1601179 Maybridge4_000552 Oc1ccc2ccccc2c1C3Nc4ccccc4-n5cccc35 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 J03 compound treatment 0.185 0.207 0.49 0.385 0.396 1.09 0.429 0.44915785764623 0.925324772806651 1.4424 0.9566 3062643 Maybridge4_000553 Cc1c(C)c(C)c(CN2CCCCC2)c(C)c1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 J04 compound treatment 0.214 0.236 0.55 0.174 0.185 0.51 -0.111 -0.0908421423537703 -0.187146864523917 0.5048 0.6519 3062644 Maybridge4_000554 CC(=O)Nc1s/c(=N\c2ccc(C)c(C)c2)/n(C(=O)C)c1c3ccc4OCOc4c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 J05 compound treatment 0.348 0.37 0.87 0.273 0.284 0.78 0.242 0.26215785764623 0.540079965064398 1.2637 0.9823 1342204 Maybridge4_000555 O=S(=O)(N1CCCCC1)c2ccc(NC(=S)Nc3ccc4OCOc4c3)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 J06 compound treatment 0.091 0.113 0.27 0.4 0.411 1.13 0.111 0.13115785764623 0.27020258637865 0.9603 0.8071 3062645 Maybridge4_000556 Clc1ccc(Cl)c(NC(=S)NC(=N)c2ccccc2)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 J07 compound treatment 0.875 0.897 2.11 0.81 0.821 2.25 0.485 0.50515785764623 1.04069220186315 3.1204 0.9577 3178727 Maybridge4_000557 Oc1c(Cl)cc(Cl)cc1/C=N/c2ccc(CC3C(=O)Nc4ccccc34)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 J08 compound treatment 0.0 0.0217 0.05 0.0 0.0105 0.03 -0.022 -0.0018421423537703 -0.00379505763054598 0.0439 0.7483 3178728 Maybridge4_000558 CN1CCC2(C(C1)N=NN2c3cc(cc(c3)C(F)(F)F)C(F)(F)F)N4CCOCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 J09 compound treatment 0.583 0.605 1.42 0.739 0.75 2.06 0.514 0.53415785764623 1.10043604905313 2.6457 0.9676 3062646 Maybridge4_000559 Cc1cc(C)c(C(=O)Nc2cccc(c2)C(F)(F)F)c3CC(C)(C)C(=O)c31 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 J10 compound treatment -0.048 -0.0263 -0.06 0.0 0.0105 0.03 -0.151 -0.13084214235377 -0.269552170992848 -0.1747 -0.6281 1734956 Maybridge4_000560 Nc1nc2c(nnn2c3ccccc13)c4ccc(Br)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 J11 compound treatment 0.75 0.772 1.82 0.727 0.738 2.03 0.642 0.66215785764623 1.36413302975371 3.0057 0.9876 3178729 Maybridge4_000561 Cc1c(C)c(C)c(C(O)c2ccccc2)c(C)c1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 J12 compound treatment 0.593 0.615 1.45 0.296 0.307 0.84 1.172 1.19215785764623 2.26926216720678 2.6313 0.9332 3178730 Maybridge4_000562 COc1ccc(cc1)c2c(C#N)nnn2c3cc(cc(c3)C(F)(F)F)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 J13 compound treatment 0.889 0.911 2.14 0.462 0.473 1.3 0.5 0.52015785764623 1.071594191789 2.6052 0.9562 1646858 Maybridge4_000563 CCN1C(C(CCC1=O)C(=O)O)c2ccc(OC)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 J14 compound treatment 0.192 0.214 0.5 0.318 0.329 0.9 0.367 0.38715785764623 0.797596547779808 1.2719 0.9744 1299644 Maybridge4_000564 Fc1cccc(NCCc2ccccn2)c1C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 J15 compound treatment 0.2 0.222 0.52 0.625 0.636 1.75 0.37 0.39015785764623 0.803776945764978 1.7733 0.8903 3062647 Maybridge4_000565 CCOC(=S)SCc1c(C)c(C)c(C)c(C)c1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 J16 compound treatment 0.074 0.0957 0.23 0.28 0.291 0.8 0.0 0.0201578576462297 0.0415278609273661 0.6148 0.7403 1536926 Maybridge4_000566 O=C(CC#N)NCc1cccs1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 J17 compound treatment 0.273 0.295 0.69 0.35 0.361 0.99 0.138 0.15815785764623 0.325826168245178 1.1603 0.9266 3178731 Maybridge4_000567 Cc1onc(c1NC(=O)Nc2cccc(c2)C(F)(F)F)c3ccccc3Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 J18 compound treatment 0.227 0.249 0.58 0.261 0.272 0.75 0.111 0.13115785764623 0.27020258637865 0.9245 0.9378 1727398 Maybridge4_000568 CCc1cccc(C(C)C)c1NS(=O)(=O)c2ccc(C)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 J19 compound treatment 1.167 1.19 2.59 1.045 1.06 2.84 0.579 0.59915785764623 1.23434467206514 3.8468 0.9531 3062649 Maybridge4_000569 Nn1c(nc2ccccc2c1=O)C(=O)NCc3cccnc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 J20 compound treatment 0.182 0.204 0.48 0.227 0.238 0.65 0.1 0.12015785764623 0.247541127099694 0.7964 0.9406 3178732 Maybridge4_000570 CC1CCCCN1CCCNC(=O)Nc2ccc(Cl)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 J21 compound treatment 0.0 0.0217 0.05 -0.182 -0.171 -0.47 0.114 0.13415785764623 0.276382984363819 -0.083 -0.1513 3062650 Maybridge4_000571 Clc1ccc(SCc2ccc(C#N)cc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 J22 compound treatment 0.429 0.451 1.06 0.238 0.249 0.68 0.349 0.36915785764623 0.760514159868789 1.4455 0.9815 3178733 Maybridge4_000572 CC1CN(CC(C)O1)c2ccc(NC(=O)c3ccco3)cc2C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 J23 mock treatment -0.13 -0.108 -0.25 -0.227 -0.216 -0.59 -0.158 -0.13784214235377 -0.283973099624911 -0.6545 -0.9262 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 J24 mock treatment -0.167 -0.145 -0.34 -0.167 -0.156 -0.43 -0.141 -0.12084214235377 -0.248950844375616 -0.5893 -0.9772 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 K01 compound treatment 1.282 1.3 2.7 0.792 0.803 2.21 0.594 0.61415785764623 1.26524666199099 3.5641 0.9605 1258100 Maybridge4_000573 OC(=O)C1CC1C(=O)Nc2ccc(Oc3ccc(Cl)cc3C4CCCCC4)nc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 K02 compound treatment 1.4 1.42 2.81 0.864 0.875 2.4 1.837 1.85715785764623 2.73984413133486 4.5909 0.9978 3062651 Maybridge4_000574 CCOC(=O)CCSc1nnc(S)s1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 K03 compound treatment 0.87 0.892 2.1 1.0 1.01 2.78 0.694 0.71415785764623 1.47125992816332 3.6636 0.9697 1465836 Maybridge4_000575 Fc1ccc(COc2ccc(cc2)C(=O)CSc3ccccn3)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 K04 compound treatment 0.348 0.37 0.87 0.348 0.359 0.99 0.167 0.18715785764623 0.385570015435153 1.2935 0.9445 1182542 Maybridge4_000576 CC1(CC2(C)CC3(C)C1)CC(C2)(C3)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 K05 compound treatment 0.08 0.102 0.24 0.0 0.0105 0.03 -0.062 -0.0418421423537703 -0.086200364099477 0.105 0.4105 3178734 Maybridge4_000577 OC1CCCCCCCCCCC1CCC#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 K06 compound treatment 0.394 0.416 0.98 0.0 0.0105 0.03 0.0 0.0201578576462297 0.0415278609273661 0.6052 0.6182 3062652 Maybridge4_000578 CC(C)CCNC(=O)Oc1ccccc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 K07 compound treatment 0.721 0.743 1.75 0.417 0.428 1.17 0.5 0.52015785764623 1.071594191789 2.3056 0.976 3178735 Maybridge4_000579 COc1ccc(OC)c2c(=O)cc(oc12)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 K08 compound treatment 0.045 0.0667 0.16 -0.04 -0.0295 -0.08 -0.088 -0.0678421423537703 -0.139763813304282 -0.0369 -0.1639 1674875 Maybridge4_000580 COc1ccccc1C2CCN(CC2)C(=O)c3ccco3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 K09 compound treatment 0.36 0.382 0.9 -0.125 -0.114 -0.31 0.103 0.12315785764623 0.253721525084863 0.4833 0.4908 3178736 Maybridge4_000581 CC1(C)C2CCC1(C)C(C2)NC(=O)c3cccc(c3)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 K10 compound treatment 0.44 0.462 1.09 0.231 0.242 0.66 0.529 0.54915785764623 1.13133803897898 1.6634 0.9768 1672849 Maybridge4_000582 Cc1onc(c1C(=O)N2CC(C2)Oc3ccc(Cl)cc3)c4c(F)cccc4Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 K11 compound treatment 0.179 0.201 0.47 0.12 0.131 0.36 0.389 0.40915785764623 0.84291946633772 0.9663 0.9377 3062653 Maybridge4_000583 Cc1cc(n[nH]c1=O)c2ccccn2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 K12 compound treatment -0.226 -0.204 -0.48 -0.385 -0.374 -1.03 -0.022 -0.0018421423537703 -0.00379505763054598 -0.8738 -0.7694 3062654 Maybridge4_000584 Sc1nc(c2ccccc2)n(n1)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 K13 compound treatment 0.778 0.8 1.88 0.32 0.331 0.91 0.353 0.37315785764623 0.768754690515682 2.0543 0.9229 1267527 Maybridge4_000585 CC(C)CCNC(=O)c1cccc2C(=O)c3ccccc3-c21 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 K14 compound treatment 0.556 0.578 1.36 0.36 0.371 1.02 0.392 0.41215785764623 0.84909986432289 1.8626 0.9811 3062655 Maybridge4_000586 O=C1C(CCCC1c2ccccc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 K15 compound treatment 0.409 0.431 1.01 0.435 0.446 1.22 0.45 0.47015785764623 0.96858755870284 1.8509 0.9946 3178737 Maybridge4_000587 Cc1c(cnc2ccccc12)c3nnnn3c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 K16 compound treatment 0.625 0.647 1.52 0.583 0.594 1.63 0.371 0.39115785764623 0.805837078426701 2.2851 0.9636 1175626 Maybridge4_000588 Cc1ccc(cc1)C(=O)OC2CN3CCC2CC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 K17 compound treatment 0.458 0.48 1.13 0.391 0.402 1.1 0.214 0.23415785764623 0.482396250536147 1.567 0.9496 3178738 Maybridge4_000589 CN1[S+](c2ccccc2C1=O)c3cccc4cccc(C(=O)O)c34 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 K18 compound treatment 0.258 0.28 0.66 -0.125 -0.114 -0.31 -0.034 -0.0138421423537703 -0.0285166495712253 0.1818 0.2491 3178739 Maybridge4_000590 CC1(C)C2CCC1(C)c3nn(c(c23)C(F)(F)F)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 K19 compound treatment 0.4 0.422 0.99 0.043 0.0535 0.15 -0.033 -0.0128421423537703 -0.026456516909502 0.6424 0.6404 1361703 Maybridge4_000591 CCOC(Cn1c2ccccc2c3ccccc13)OCC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 K20 compound treatment 0.577 0.599 1.41 1.286 1.3 3.13 1.583 1.60315785764623 2.5861264184687 4.1159 0.957 1031191 Maybridge4_000592 OC(=O)C1C(C2CCC1C2)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 K21 compound treatment -0.308 -0.286 -0.67 0.182 0.193 0.53 -0.184 -0.16384214235377 -0.337536548829716 -0.2783 -0.3023 1224135 Maybridge4_000593 Cn1c(nc2ccccc12)C(C#N)C(=O)c3ccccc3I 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 K22 compound treatment 0.615 0.637 1.5 0.538 0.549 1.51 0.152 0.17215785764623 0.354668025509304 1.9397 0.9004 1062658 Maybridge4_000594 CCOC(=O)C1C(C2c3ccccc3C1c4ccccc24)C(=O)OCC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 K23 mock treatment 0.125 0.147 0.34 0.111 0.122 0.33 -0.487 -0.46684214235377 -0.961756745331869 -0.1633 -0.1519 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 K24 mock treatment -0.143 -0.121 -0.29 0.028 0.0385 0.11 0.13 0.15015785764623 0.309345106951392 0.0749 0.1726 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 L01 compound treatment 1.71 1.73 3.05 0.52 0.531 1.46 0.657 0.67715785764623 1.39503501967956 3.4064 0.9321 3062656 Maybridge4_000595 CCCCN(C(C)C)S(=O)(=O)c1ccc(C)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 L02 compound treatment 0.385 0.407 0.96 -0.071 -0.0605 -0.17 -0.088 -0.0678421423537703 -0.139763813304282 0.3757 0.383 3178740 Maybridge4_000596 FC(F)(F)c1cccc(c1)/C(=C/C=C/c2ccccc2)/C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 L03 compound treatment -0.192 -0.17 -0.4 -0.667 -0.656 -1.8 -0.615 -0.59484214235377 -1.22545372603245 -1.9803 -0.8932 3062657 Maybridge4_000597 O=C1NC(=O)C(=CC2CCC=CC2)C(=O)N1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 L04 compound treatment 0.321 0.343 0.81 0.577 0.588 1.61 0.267 0.28715785764623 0.59158328160748 1.739 0.9158 1174872 Maybridge4_000598 Fc1cccc(F)c1C(=O)Nc2cccc(NC(=O)c3c(F)cccc3F)n2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 L05 compound treatment 1.0 1.02 2.4 0.885 0.896 2.46 0.724 0.74415785764623 1.53306390801502 3.6934 0.9808 3178741 Maybridge4_000599 COc1ccc(CC/N=C/c2ccc3OCOc3c2)cc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 L06 compound treatment 0.16 0.182 0.43 0.043 0.0535 0.15 0.061 0.0811578576462297 0.167195953292486 0.4282 0.8886 3062658 Maybridge4_000600 FC(F)(F)c1cc(C#CCN2CCCCC2)cc(c1)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 L07 compound treatment -0.033 -0.0113 -0.03 -0.08 -0.0695 -0.19 0.167 0.18715785764623 0.385570015435153 0.097 0.2251 3178820 Maybridge4_000601 CC(C)NC(=S)N1CCCN2C1c3ccccc3C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 L08 compound treatment 0.3 0.322 0.76 0.462 0.473 1.3 0.4 0.42015785764623 0.865580925616676 1.6863 0.9723 3062659 Maybridge4_000602 FC(F)(F)c1cccc(c1C(=O)OCC(=O)c2ccc(Cl)cc2)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 L09 compound treatment 0.242 0.264 0.62 0.516 0.527 1.45 0.559 0.57915785764623 1.19314201883068 1.8823 0.9529 1236762 Maybridge4_000603 S=C(Nc1ccccc1)Nc2ccccc2n3cccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 L10 compound treatment 0.172 0.194 0.46 0.733 0.744 2.04 -0.074 -0.0538421423537703 -0.110921956040156 1.3785 0.6576 3062660 Maybridge4_000604 COc1ccc(OC)c(c1)S(=O)(=O)c2ccc(Br)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 L11 compound treatment 2.471 2.49 3.47 0.638 0.649 1.78 2.795 2.81515785764623 3.14988565845162 4.8488 0.9676 1138158 Maybridge4_000605 COc1ccc(OCCC(=O)NN)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 L12 compound treatment 0.289 0.311 0.73 0.143 0.154 0.42 0.434 0.45415785764623 0.935625436115267 1.2057 0.9569 3062661 Maybridge4_000606 CN(C)C(=O)c1c(C)onc1c2c(Cl)cccc2Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 L13 compound treatment 1.25 1.27 2.67 0.731 0.742 2.04 0.406 0.42615785764623 0.877941721587016 3.2261 0.9288 3178821 Maybridge4_000607 OC(Cc1ccccc1)(c2ccccc2)c3ccccc3/N=C/c4ccc5OCOc5c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 L14 compound treatment 0.577 0.599 1.41 -0.038 -0.0275 -0.08 0.5 0.52015785764623 1.071594191789 1.3882 0.7837 3178822 Maybridge4_000608 Fc1cccc(N(Cc2cccnc2)C(=S)Nc3ccc(Cl)c(Cl)c3)c1C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 L15 compound treatment 0.32 0.342 0.8 0.0 0.0105 0.03 0.129 0.14915785764623 0.307284974289669 0.6582 0.7645 3062708 Maybridge4_000609 Cc1c(C)c(C)c(CSc2ccccn2)c(C)c1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 L16 compound treatment 0.0 0.0217 0.05 0.24 0.251 0.69 0.276 0.29615785764623 0.61012447556299 0.7791 0.8457 3062709 Maybridge4_000610 CC(C)NC(=O)NCc1c(F)cccc1Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 L17 compound treatment -0.074 -0.0523 -0.12 -0.36 -0.349 -0.96 -0.161 -0.14084214235377 -0.290153497610081 -0.793 -0.7847 3062710 Maybridge4_000611 Cc1c(C)c(C)c(C(=O)/C=N/N)c(C)c1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 L18 compound treatment 0.296 0.318 0.75 -0.13 -0.119 -0.33 -0.026 -0.0058421423537703 -0.0120355882774391 0.235 0.2879 3062711 Maybridge4_000612 CCc1cccc(C(C)C)c1NC(=O)Nc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 L19 compound treatment 0.429 0.451 1.06 0.214 0.225 0.62 0.395 0.41515785764623 0.855280262308059 1.4621 0.9778 3062712 Maybridge4_000613 COc1ccc(NC(=S)NCCCC2C=NN=C2O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 L20 compound treatment 0.88 0.902 2.12 0.033 0.0435 0.12 0.464 0.48415785764623 0.997429415966965 1.8696 0.7966 3062713 Maybridge4_000614 CC(C)(C)C1=C(C#N)C(C(=C(NC(=O)NC(=O)c2c(F)cccc2Cl)O1)C#N)c3cccs3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 L21 compound treatment 0.852 0.874 2.06 0.1 0.111 0.3 1.031 1.05115785764623 2.13379326857993 2.5939 0.871 1309274 Maybridge4_000615 Cc1cc(C)c(C(=O)Nc2ccc(C)c(C)c2)c(CC(C)(C)C(=O)O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 L22 compound treatment 0.577 0.599 1.41 0.346 0.357 0.98 0.55 0.57015785764623 1.17460082487517 2.0569 0.9893 3178823 Maybridge4_000616 OCC(CO)(CO)NC(=S)Nc1cc(Cl)cc(Cl)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 L23 mock treatment -0.118 -0.0963 -0.23 0.129 0.14 0.38 -0.064 -0.0438421423537703 -0.0903206294229235 0.0384 0.0844 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 L24 mock treatment 0.0 0.0217 0.05 0.026 0.0365 0.1 -0.058 -0.0378421423537703 -0.0779598334525839 0.0424 0.3094 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 M01 compound treatment 1.4 1.42 2.81 0.375 0.386 1.06 0.548 0.56815785764623 1.17048055955172 2.9091 0.9029 1443995 Maybridge4_000617 CCCc1ccc(Oc2ccc(NC(=O)C3CC3C(=O)O)cn2)c(OC)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 M02 compound treatment 0.28 0.302 0.71 0.333 0.344 0.94 -0.123 -0.10284214235377 -0.211868456464597 0.8324 0.6938 2105374 Maybridge4_000618 Oc1ccc(cc1)C(C#N)N2CCN(CC2)C(C#N)c3ccc(O)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 M03 compound treatment 0.348 0.37 0.87 0.136 0.147 0.4 0.44 0.46015785764623 0.947986232085607 1.2819 0.951 1235908 Maybridge4_000619 Cc1nc(cs1)c2cc(C#N)c(SCCC(=O)OC(C)(C)C)nc2C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 M04 compound treatment 0.357 0.379 0.89 0.667 0.678 1.86 0.419 0.43915785764623 0.904723446189418 2.1115 0.937 1332220 Maybridge4_000620 COc1ccc(cc1)C(=O)NC2(CC3CC4CC(C3)C2)C4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 M05 compound treatment -0.522 -0.5 -1.18 -0.955 -0.944 -2.6 -0.214 -0.19384214235377 -0.399340528681415 -2.4084 -0.837 3178824 Maybridge4_000621 CN1C2CCC1CC(C2)NC(=O)Cc3ccccc3F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 M06 compound treatment 0.182 0.204 0.48 0.1 0.111 0.3 0.267 0.28715785764623 0.59158328160748 0.7935 0.9682 3062715 Maybridge4_000622 CCNC(=O)Oc1ccccc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 M07 compound treatment -0.875 -0.853 -2.01 -0.75 -0.739 -2.03 -0.52 -0.49984214235377 -1.02974112316874 -2.9266 -0.9639 3062716 Maybridge4_000623 CN(C)/C=C/C(=O)c1c(O)cc(C)oc1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 M08 compound treatment 0.28 0.302 0.71 0.227 0.238 0.65 -0.065 -0.0448421423537703 -0.0923807620846468 0.7332 0.757 1250275 Maybridge4_000624 COc1ccccc1C2CCN(CC2)C(=O)C3CCCCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 M09 compound treatment 0.32 0.342 0.8 0.0 0.0105 0.03 0.265 0.28515785764623 0.587463016284034 0.8199 0.8233 1731106 Maybridge4_000625 COc1ccc(Br)cc1COC(=O)C2c3ccccc3Oc4ccccc24 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 M10 compound treatment 0.826 0.848 1.99 0.565 0.576 1.58 0.771 0.79115785764623 1.62989014311601 3.0053 0.9944 1917572 Maybridge4_000626 CCOc1ccc2[nH]c(SCc3c(F)c(F)c(F)c(F)c3F)nc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 M11 compound treatment 0.154 0.176 0.41 0.182 0.193 0.53 0.25 0.27015785764623 0.556561026358185 0.8654 0.9924 1003070 Maybridge4_000627 Cc1ccc(cc1)S(=O)(=O)c2ccc(C)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 M12 compound treatment -0.48 -0.458 -1.08 -0.28 -0.269 -0.74 -0.194 -0.17384214235377 -0.358137875446949 -1.2568 -0.9267 3062717 Maybridge4_000628 CSc1nc2c(=S)[nH]c(=S)[nH]c2s1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 M13 compound treatment 0.548 0.57 1.34 0.083 0.0935 0.26 0.226 0.24615785764623 0.507117842476826 1.2149 0.8346 3062718 Maybridge4_000629 O/N=C(/C(=N/O)/c1ccccc1)\c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 M14 compound treatment 0.385 0.407 0.96 0.0 0.0105 0.03 0.281 0.30115785764623 0.620425138871606 0.9272 0.813 1781230 Maybridge4_000630 CCOC(=O)CNc1n[nH]c(=O)[nH]c1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 M15 compound treatment 0.25 0.272 0.64 -0.045 -0.0345 -0.09 0.261 0.28115785764623 0.579222485637141 0.6487 0.7476 3062719 Maybridge4_000631 Cc1cc(C)nc(S/C=C/C(=O)c2ccc(Cl)cc2)n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 M16 compound treatment 0.483 0.505 1.19 0.45 0.461 1.27 0.25 0.27015785764623 0.556561026358185 1.7374 0.9534 1718236 Maybridge4_000632 Cn1c(=O)cc(N2CCOCC2)c3c(=O)n(c4ccccc4)c(=O)n(c5ccccc5)c13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 M17 compound treatment 0.091 0.113 0.27 -0.087 -0.0765 -0.21 -0.161 -0.14084214235377 -0.290153497610081 -0.1358 -0.3048 3178825 Maybridge4_000633 CC(=O)NC1=NN(C(N1C(=O)C)c2cccc3ccccc23)C(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 M18 compound treatment 0.217 0.239 0.56 0.19 0.201 0.55 0.233 0.25315785764623 0.521538771108889 0.9434 0.9995 1286292 Maybridge4_000634 O=C(NC(C(=O)c1ccccc1)n2cnccc2=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 M19 compound treatment 0.36 0.382 0.9 0.3 0.311 0.85 0.556 0.57615785764623 1.18696162084551 1.6963 0.9888 1171458 Maybridge4_000635 OC(COCc1ccccc1)Cn2c3ccccc3c4ccccc24 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 M20 compound treatment 0.0 0.0217 0.05 0.273 0.284 0.78 0.241 0.26115785764623 0.538019832402675 0.7899 0.833 3062720 Maybridge4_000636 C/S(=N\S(=O)(=O)c1ccc(C)cc1)/c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 M21 compound treatment 0.043 0.0647 0.15 0.0 0.0105 0.03 0.25 0.27015785764623 0.556561026358185 0.4259 0.7372 1311339 Maybridge4_000637 O=C(C(C#N)c1nc2ccccc2[nH]1)c3ccco3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 M22 compound treatment 0.2 0.222 0.52 0.304 0.315 0.86 0.286 0.30615785764623 0.630725802180222 1.1642 0.9781 1645478 Maybridge4_000638 COC(=O)C1C([C@H]2c3ccccc3[C@@H]1c4ccccc24)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 M23 mock treatment 0.0 0.0217 0.05 0.048 0.0585 0.16 -0.103 -0.0828421423537703 -0.170665803230131 0.0238 0.099 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 M24 mock treatment 0.111 0.133 0.31 -0.042 -0.0315 -0.09 0.263 0.28315785764623 0.583342750960587 0.4671 0.7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 N01 compound treatment 0.351 0.373 0.88 0.038 0.0485 0.13 0.167 0.18715785764623 0.385570015435153 0.8058 0.8333 1273203 Maybridge4_000639 CN(C)CC1(CC(=O)O)CCCCC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 N02 compound treatment 1.36 1.38 2.77 1.696 1.71 3.52 1.875 1.89515785764623 2.76072580773502 5.2306 0.9931 3178826 Maybridge4_000640 NN/C(=N/S(=O)(=O)c1ccccc1)/N2CCCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 N03 compound treatment 0.174 0.196 0.46 0.043 0.0535 0.15 0.308 0.32815785764623 0.676048720738135 0.741 0.8917 3062722 Maybridge4_000641 O=C1NC(=O)C(=C/C=C/c2ccccc2)C(=O)N1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 N04 compound treatment 0.0 0.0217 0.05 0.16 0.171 0.47 -0.069 -0.0488421423537703 -0.10062129273154 0.2419 0.5018 1678177 Maybridge4_000642 COc1cccc(OC)c1C(=O)Nc2ccccc2NC(=O)c3c(OC)cccc3OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 N05 compound treatment 0.44 0.462 1.09 0.6 0.611 1.68 0.483 0.50315785764623 1.03657193653971 2.1941 0.9746 1073885 Maybridge4_000643 CCOc1ccc(CCC(=O)O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 N06 compound treatment 0.217 0.239 0.56 0.333 0.344 0.94 0.385 0.40515785764623 0.834678935690827 1.351 0.9794 3178827 Maybridge4_000644 CS/C(=N\S(=O)(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)/N2CCOCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 N07 compound treatment -0.125 -0.103 -0.24 -0.095 -0.0845 -0.23 -0.154 -0.13384214235377 -0.275732568978018 -0.4335 -0.9973 3062723 Maybridge4_000645 Oc1noc(O)c1c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 N08 compound treatment -0.333 -0.311 -0.73 0.095 0.106 0.29 -0.371 -0.35084214235377 -0.722781356571969 -0.6727 -0.6292 3062724 Maybridge4_000646 NC(=S)NC1CC2CC1C=C2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 N09 compound treatment 0.154 0.176 0.41 0.28 0.291 0.8 0.395 0.41515785764623 0.855280262308059 1.1933 0.9617 3178828 Maybridge4_000647 CCNc1cc(N)[n+](CC)c2[nH]nc(N)c12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 N10 compound treatment 0.083 0.105 0.25 -0.043 -0.0325 -0.09 -0.041 -0.0208421423537703 -0.0429375782032882 0.0659 0.2482 1512370 Maybridge4_000648 COc1ccc(cc1CN2CCOCC2)c3cc(c4ccccc4)c(nn3)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 N11 compound treatment -0.087 -0.0653 -0.15 -0.227 -0.216 -0.59 -0.16 -0.13984214235377 -0.288093364948358 -0.5985 -0.882 1288584 Maybridge4_000649 S=C(NC1CC2CC1C=C2)N(CCC#N)Cc3cccnc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 N12 compound treatment 0.077 0.0987 0.23 0.875 0.886 2.43 0.359 0.37915785764623 0.781115486486022 1.9898 0.7754 3178829 Maybridge4_000650 CC(=O)NCc1c(F)cccc1Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 N13 compound treatment 0.667 0.689 1.62 -0.058 -0.0475 -0.13 0.5 0.52015785764623 1.071594191789 1.4787 0.7596 1566685 Maybridge4_000651 CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)Nc2cccc(SC)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 N14 compound treatment 0.348 0.37 0.87 0.129 0.14 0.38 0.257 0.27715785764623 0.570981954990248 1.0531 0.9498 3062725 Maybridge4_000652 Fc1cccc(Cl)c1CSc2ccccc2C3=NCCCN3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 N15 compound treatment 0.25 0.272 0.64 0.208 0.219 0.6 0.25 0.27015785764623 0.556561026358185 1.037 0.9984 3178830 Maybridge4_000653 Cc1c(C)c(C)c(CSC2=NCCS2)c(C)c1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 N16 compound treatment 0.038 0.0597 0.14 -0.042 -0.0315 -0.09 -0.286 -0.26584214235377 -0.54767008032549 -0.2851 -0.4984 3062726 Maybridge4_000654 Clc1cc(C[n+]2ccccc2)c3OCOCc3c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 N17 compound treatment -0.565 -0.543 -1.28 -0.45 -0.439 -1.21 -0.462 -0.44184214235377 -0.910253428788787 -1.9607 -0.9902 3062727 Maybridge4_000655 Cn1c(S)nnc1CC#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 N18 compound treatment 0.273 0.295 0.69 0.143 0.154 0.42 -0.037 -0.0168421423537703 -0.0346970475563951 0.6237 0.768 3178831 Maybridge4_000656 CC1CC(C)CN(C1)S(=O)(=O)c2c(C)c(C)c(C)c(C)c2C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 N19 compound treatment 1.391 1.41 2.8 1.143 1.15 2.97 0.951 0.97115785764623 2.0007140222262 4.4851 0.987 3178832 Maybridge4_000657 N#Cc1cccc(CSc2nnc(SCc3cccc(C#N)c3)s2)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 N20 compound treatment 0.435 0.457 1.07 0.522 0.533 1.46 0.357 0.37715785764623 0.776995221162575 1.9137 0.9691 3062728 Maybridge4_000658 CC1(C)ON(C(=N1)NS(=O)(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 N21 compound treatment 0.565 0.587 1.38 0.522 0.533 1.46 0.302 0.32215785764623 0.663687924767795 2.0248 0.956 3178833 Maybridge4_000659 CC1N=C(SCC#N)N2C(C)N=C(SCC#N)N12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 N22 compound treatment 0.625 0.647 1.52 0.44 0.451 1.24 0.707 0.72715785764623 1.49804165276572 2.4579 0.9959 1490971 Maybridge4_000660 Nc1ccccc1C(=O)NCc2c(F)cccc2Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 N23 mock treatment 0.045 0.0667 0.16 0.0 0.0105 0.03 0.047 0.0671578576462297 0.13835409602836 0.1871 0.8864 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 N24 mock treatment -0.462 -0.44 -1.04 -0.391 -0.38 -1.05 -0.34 -0.31984214235377 -0.658917244058547 -1.5821 -0.9811 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 O01 compound treatment 0.5 0.522 1.23 0.8 0.811 2.23 0.4 0.42015785764623 0.865580925616676 2.4941 0.9285 3178834 Maybridge4_000661 COc1ccccc1C2OC(=O)C[C@H]2C(=O)Oc3cccc(c3)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 O02 compound treatment 1.462 1.48 2.86 0.739 0.75 2.06 -0.204 -0.18384214235377 -0.378739202064182 2.6222 0.7396 3178835 Maybridge4_000662 FC(F)(F)c1cc(NC(=S)NCCN2CCNC2=O)cc(c1)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 O03 compound treatment 0.115 0.137 0.32 0.773 0.784 2.15 0.25 0.27015785764623 0.556561026358185 1.75 0.7788 1251917 Maybridge4_000663 Cc1ccc(OC(C)(C)C(=O)Nc2ccc(Oc3ccc(F)cc3F)nc2)c4CCCc41 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 O04 compound treatment -0.115 -0.0933 -0.22 -0.227 -0.216 -0.59 0.103 0.12315785764623 0.253721525084863 -0.3237 -0.474 3178836 Maybridge4_000664 Cc1ccccc1NC2=NCC(C)(C)S2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 O05 compound treatment 0.2 0.222 0.52 0.5 0.511 1.4 0.114 0.13415785764623 0.276382984363819 1.2706 0.8348 1342095 Maybridge4_000665 NC(=O)C1c2ccccc2Oc3ccccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 O06 compound treatment 0.406 0.428 1.01 0.038 0.0485 0.13 0.371 0.39115785764623 0.805837078426701 1.1231 0.8667 3178916 Maybridge4_000666 CC(C)(C)NC(=O)Oc1ccc(Cl)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 O07 compound treatment 1.5 1.52 2.89 0.783 0.794 2.18 0.784 0.80415785764623 1.65667186771841 3.8848 0.9755 1101019 Maybridge4_000667 CC(C)(C)c1cc(c2oc(cc(=O)c2c1)C(=O)O)C(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 O08 compound treatment 0.171 0.193 0.45 0.103 0.114 0.31 0.156 0.17615785764623 0.362908556156197 0.6513 0.9882 1485865 Maybridge4_000668 Clc1ccc(OC2CN(C2)C(=O)NCC=C)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 O09 compound treatment 0.185 0.207 0.49 0.217 0.228 0.63 0.194 0.21415785764623 0.441193597301681 0.8964 0.9887 3178917 Maybridge4_000669 O=C(Oc1ccc2ccccc2c1)C3c4ccccc4Oc5ccccc35 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 O10 compound treatment 0.417 0.439 1.03 0.391 0.402 1.1 0.594 0.61415785764623 1.26524666199099 1.9633 0.9963 1074403 Maybridge4_000670 C1CCC(CC1)Nc2ccccn2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 O11 compound treatment 2.647 2.67 3.54 1.742 1.75 3.56 1.706 1.72615785764623 2.6638196454104 5.6389 0.9918 1171317 Maybridge4_000671 COc1cc(OC)cc(c1)C(C)(C)OC(=O)NN 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 O12 compound treatment 0.302 0.324 0.76 0.48 0.491 1.35 0.442 0.46215785764623 0.952106497409053 1.7675 0.9725 1302360 Maybridge4_000672 OC(=O)Cc1cncc(Br)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 O13 compound treatment 0.722 0.744 1.75 0.519 0.53 1.46 0.517 0.53715785764623 1.1066164470383 2.489 0.9837 3063089 Maybridge4_000673 C/C(=N\O)/c1c(O)c2ccccc2n(C)c1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 O14 compound treatment 0.4 0.422 0.99 0.364 0.375 1.03 0.898 0.91815785764623 1.89152699115487 2.2589 0.9528 1915396 Maybridge4_000674 CC1(C)OC2C(CO)OC(C2O1)n3cnc4c(=O)[nH]cnc34 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 O15 compound treatment 0.25 0.272 0.64 0.591 0.602 1.65 0.324 0.34415785764623 0.709010843325707 1.7326 0.9077 1665055 Maybridge4_000675 CC(=O)OCc1ccccc1Sc2ccccc2C(=O)NCc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 O16 compound treatment -0.2 -0.178 -0.42 0.348 0.359 0.99 -0.159 -0.13884214235377 -0.286033232286635 0.1614 0.1456 3063091 Maybridge4_000676 CN1C(=O)/C(=C\NCc2ccccc2)/C(=O)c3c1n(C)c(=O)n(C)c3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 O17 compound treatment 0.154 0.176 0.41 0.227 0.238 0.65 -0.129 -0.10884214235377 -0.224229252434936 0.486 0.6041 3178918 Maybridge4_000677 COC(=O)c1cc(=O)nc2O[C@@H]3C(O)[C@@H](CO)OC3n21 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 O18 compound treatment 0.069 0.0907 0.21 0.048 0.0585 0.16 0.485 0.50515785764623 1.04069220186315 0.8168 0.7603 1458724 Maybridge4_000678 OC(=O)CCC1(CC2CC3CC(O)(C2)C1)C3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 O19 compound treatment 0.167 0.189 0.44 0.043 0.0535 0.15 0.111 0.13115785764623 0.27020258637865 0.4972 0.9207 3178919 Maybridge4_000679 CCn1c2ccc(Cl)cc2c3cc(Cl)ccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 O20 compound treatment 0.467 0.489 1.15 0.296 0.307 0.84 0.375 0.39515785764623 0.814077609073594 1.62 0.9871 1547077 Maybridge4_000680 Cc1ccc(cc1)S(=O)(=O)N=S(Cc2ccccc2)Cc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 O21 compound treatment -0.148 -0.126 -0.3 0.087 0.0975 0.27 -0.457 -0.43684214235377 -0.89995276548017 -0.5364 -0.5446 3063093 Maybridge4_000681 CC(C)(C)c1ccc(=O)[nH]n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 O22 compound treatment 0.266 0.288 0.68 0.808 0.819 2.25 0.969 0.98915785764623 2.03779641013722 2.8658 0.9216 3178920 Maybridge4_000682 Brc1ccc(NC(=O)N2NC(=O)[C@H]([C@@H]2c3ccccc3)c4ccccc4)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 O23 mock treatment -0.094 -0.0723 -0.17 -0.25 -0.239 -0.66 0.133 0.15315785764623 0.315525504936562 -0.296 -0.395 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 O24 mock treatment -0.079 -0.0573 -0.13 0.111 0.122 0.33 -0.023 -0.0028421423537703 -0.00585519029226926 0.1116 0.3097 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 P01 compound treatment 0.259 0.281 0.66 0.258 0.269 0.74 0.179 0.19915785764623 0.410291607375832 1.0441 0.9742 3063094 Maybridge4_000683 COC(=O)/C=C/c1cn(C2OCC(CO)C2O)c(=O)[nH]c1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 P02 compound treatment 1.556 1.58 2.94 2.083 2.09 3.81 0.683 0.70315785764623 1.44859846888436 4.7286 0.9419 3178921 Maybridge4_000684 NNC(=O)CS(=O)Cc1cccc(c1)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 P03 compound treatment 1.04 1.06 2.45 0.462 0.473 1.3 0.314 0.33415785764623 0.688409516708474 2.5619 0.8966 3063095 Maybridge4_000685 O=C1NC(=O)C(=Cc2cccc3ccccc23)C(=O)N1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 P04 compound treatment 0.037 0.0587 0.14 0.36 0.371 1.02 -0.103 -0.0828421423537703 -0.170665803230131 0.569 0.5463 3178922 Maybridge4_000686 O/N=C/c1ccc(o1)c2cc(cc(c2)C(F)(F)F)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 P05 compound treatment 0.957 0.979 2.3 0.667 0.678 1.86 0.636 0.65615785764623 1.35177223378337 3.1845 0.9784 1352669 Maybridge4_000687 COc1cccc(NC(=S)NC(Cc2ccccc2)c3ccccc3)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 P06 compound treatment 0.125 0.147 0.34 0.348 0.359 0.99 -0.075 -0.0548421423537703 -0.11298208870188 0.7028 0.6693 1145524 Maybridge4_000688 Clc1ccc(Cl)c(NC(=S)Nc2ccc(nc2)N3CCOCC3)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 P07 compound treatment 0.192 0.214 0.5 -0.04 -0.0295 -0.08 0.182 0.20215785764623 0.416472005361002 0.4839 0.7357 1152510 Maybridge4_000689 COc1ccc(CSC2=C(C#N)C(=O)NC3(CCCCC3)S2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 P08 compound treatment 1.179 1.2 2.6 0.75 0.761 2.09 0.543 0.56315785764623 1.1601798962431 3.3785 0.9563 3063149 Maybridge4_000690 Clc1ccccc1NC(=O)CC2SC(=NC2=O)NC3CC4CC3C=C4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 P09 compound treatment 0.138 0.16 0.38 0.077 0.0875 0.24 -0.019 0.0011578576462297 0.00238534035462384 0.3571 0.8006 3178923 Maybridge4_000691 CCNc1cc(N)[n+](CC)c2[nH]nc(/N=C/c3cc(Cl)cc(Cl)c3O)c12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 P10 compound treatment 0.29 0.312 0.73 0.115 0.126 0.34 0.237 0.25715785764623 0.529779301755782 0.9283 0.9589 3063150 Maybridge4_000692 N/C(=N\O)/CN1CCCCC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 P11 compound treatment 0.07 0.0917 0.22 0.36 0.371 1.02 0.216 0.23615785764623 0.486516515859593 0.9932 0.8645 1138088 Maybridge4_000693 S=C(NC1CC2CC1C=C2)N(CCC#N)CC3CCCO3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 P12 compound treatment 0.788 0.81 1.9 0.707 0.718 1.97 0.607 0.62715785764623 1.29202838659339 2.9839 0.9846 3063152 Maybridge4_000694 Fc1cccc(Cl)c1CSC2=NCCN2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 P13 compound treatment 0.538 0.56 1.32 0.034 0.0445 0.12 0.171 0.19115785764623 0.393810546082046 1.0582 0.767 1637772 Maybridge4_000695 Cc1onc(c1C(=O)N2CCCN3C2c4ccccc4C3=O)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 P14 compound treatment 0.481 0.503 1.18 0.259 0.27 0.74 -0.034 -0.0138421423537703 -0.0285166495712253 1.0938 0.7838 3063153 Maybridge4_000696 Nn1c(nc2ccccc2c1=O)C(=O)N3CCCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 P15 compound treatment 0.615 0.637 1.5 0.621 0.632 1.74 0.047 0.0671578576462297 0.13835409602836 1.9465 0.8476 1322891 Maybridge4_000697 CCOC(=O)CCc1ccc(OCc2c(C)c(C)c(C)c(C)c2C)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 P16 compound treatment -0.28 -0.258 -0.61 0.0 0.0105 0.03 -0.25 -0.22984214235377 -0.473505304503453 -0.6075 -0.788 3063154 Maybridge4_000698 Cc1c(C)c(C)c(c(C)c1C)S(=O)(=O)NCCCN2CCOCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 P17 compound treatment 0.583 0.605 1.42 0.522 0.533 1.46 0.786 0.80615785764623 1.66079213304186 2.6249 0.9977 1180785 Maybridge4_000699 Cc1c(C)c(C)c(C(=O)CCc2cccc(NC(=O)C3CCC3)c2)c(C)c1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 P18 compound treatment 0.174 0.196 0.46 0.364 0.375 1.03 0.321 0.34115785764623 0.702830445340537 1.2657 0.9527 3063155 Maybridge4_000700 Cc1c(C)c(C)c(c(C)c1C)S(=O)(=O)NC(=N)N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 P19 compound treatment 0.607 0.629 1.48 0.261 0.272 0.75 0.27 0.29015785764623 0.59776367959265 1.6297 0.9255 3178924 Maybridge4_000701 N/C(=N\O)/Cc1nc(cs1)c2ccc(Cl)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 P20 compound treatment 0.103 0.125 0.29 0.179 0.19 0.52 -0.222 -0.20184214235377 -0.415821589975201 0.2299 0.3158 3063157 Maybridge4_000702 Cc1nnsc1C(=O)NC(=O)Nc2cc(Cl)cc(Cl)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 P21 compound treatment -0.25 -0.228 -0.54 0.08 0.0905 0.25 0.571 0.59115785764623 1.21786361077136 0.5366 0.3963 3178925 Maybridge4_000703 CC1(C)NN(C(=N1)S)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 P22 compound treatment 0.345 0.367 0.86 0.125 0.136 0.37 0.548 0.56815785764623 1.17048055955172 1.3888 0.9253 3063158 Maybridge4_000704 CSc1nc(nc(SC)c1Cl)c2ccc(Cl)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 P23 mock treatment 0.161 0.183 0.43 0.138 0.149 0.41 -0.13 -0.10984214235377 -0.22628938509666 0.3531 0.5566 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2050 P24 mock treatment -0.069 -0.0473 -0.11 0.059 0.0695 0.19 0.375 0.39515785764623 0.814077609073594 0.516 0.6117 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 A01 compound treatment 0.667 0.689 1.62 0.167 0.178 0.49 0.433 0.45315785764623 0.933565303453544 1.756 0.9087 3063827 Maybridge4_001761 Cc1noc(C)c1S(=O)(=O)NCC2COc3ccccc3O2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 A02 compound treatment 0.154 0.176 0.41 0.217 0.228 0.63 0.3 0.32015785764623 0.659567659444348 0.9804 0.982 3179242 Maybridge4_001762 COc1ccc(cc1)C2C3CCc4ccccc4C3=NN2C(=O)c5cccs5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 A03 compound treatment 0.304 0.326 0.77 0.095 0.106 0.29 0.083 0.10315785764623 0.212518871850398 0.7324 0.8655 3063828 Maybridge4_001763 COc1ccc(cc1)c2nnsc2N3C(=O)c4ccccc4C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 A04 compound treatment 0.103 0.125 0.29 0.19 0.201 0.55 0.714 0.73415785764623 1.51246258139778 1.3607 0.8316 3179243 Maybridge4_001764 CCn1c(Cn2nnc3ccccc23)nnc1SCC(=O)c4ccc(Br)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 A05 compound treatment 0.273 0.295 0.69 0.474 0.485 1.33 -0.03 -0.0098421423537703 -0.0202761189243322 1.1572 0.7708 3179244 Maybridge4_001765 C1Cc2cc(ccc2O1)C3Nc4ccccc4-c5cccn35 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 A06 compound treatment 7.375 7.4 4.46 8.182 8.19 5.28 0.118 0.13815785764623 0.284623515010712 5.7875 0.8366 3063829 Maybridge4_001766 S=C(Nc1ccccc1)N2c3ccccc3Sc4ccccc24 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 A07 compound treatment -0.042 -0.0203 -0.05 -0.095 -0.0845 -0.23 0.0 0.0201578576462297 0.0415278609273661 -0.1376 -0.5722 3179245 Maybridge4_001767 O=S(=O)(NCc1ccco1)c2ccc(Oc3c(C#N)cccc3C#N)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 A08 compound treatment 0.125 0.147 0.34 0.136 0.147 0.4 -0.031 -0.0108421423537703 -0.0223362515860555 0.4188 0.7891 3063830 Maybridge4_001768 Nc1nc(Sc2nnc(c3ccncc3)n2c4ccccc4)ncc1C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 A09 compound treatment 0.333 0.355 0.83 0.273 0.284 0.78 0.567 0.58715785764623 1.20962308012446 1.6299 0.98 3179246 Maybridge4_001769 Clc1ccc(COC(=O)c2ccc3ccccc3n2)c(Cl)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 A10 compound treatment 0.292 0.314 0.74 0.318 0.329 0.9 0.286 0.30615785764623 0.630725802180222 1.3114 0.9893 3063831 Maybridge4_001770 O=C(CSc1nnc(o1)c2ccncc2)NC(=O)Nc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 A11 compound treatment 0.615 0.637 1.5 0.15 0.161 0.44 0.152 0.17215785764623 0.354668025509304 1.3242 0.827 1526124 Maybridge4_001771 S=c1[nH]nc(c2ccncc2)n1Cc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 A12 compound treatment 1.69 1.71 3.03 1.6 1.61 3.44 2.45 2.47015785764623 3.02571248206625 5.4863 0.9981 3179247 Maybridge4_001772 S=c1[nH]c(=S)c2cnc(nc2[nH]1)N3CCc4ccccc34 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 A13 compound treatment 0.0 0.0217 0.05 0.0 0.0105 0.03 0.036 0.0561578576462297 0.115692636749404 0.1129 0.8708 3063832 Maybridge4_001773 Cc1cc(C)c2c(n1)sc3c(=O)n(/N=C/c4ccccc4)cnc32 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 A14 compound treatment 0.286 0.308 0.72 0.043 0.0535 0.15 0.8 0.82015785764623 1.68963399030599 1.4783 0.8017 3179248 Maybridge4_001774 Fc1ccc(Cn2nc3sc4ccccc4n3c(=O)c2=O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 A15 compound treatment 0.417 0.439 1.03 0.4 0.411 1.13 0.48 0.50015785764623 1.03039153855454 1.842 0.9991 3063833 Maybridge4_001775 Clc1ccccc1Cn2nnc3c(=S)[nH]cnc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 A16 compound treatment 0.214 0.236 0.55 -0.095 -0.0845 -0.23 -0.179 -0.15884214235377 -0.3272358855211 -0.0028 -0.0042 3179249 Maybridge4_001776 CCOC(=O)c1c(C)c(C)sc1NC(=S)Nc2cc(C)nn2c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 A17 compound treatment 0.478 0.5 1.18 0.35 0.361 0.99 -0.036 -0.0158421423537703 -0.0326369148946718 1.2318 0.8011 3063834 Maybridge4_001777 CCOC(=O)c1nnn2c1nc(N(CC)CC)c3ccccc32 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 A18 compound treatment 0.087 0.109 0.26 -0.136 -0.125 -0.34 -0.106 -0.0858421423537703 -0.176846201215301 -0.1536 -0.3308 3179250 Maybridge4_001778 Cc1cc(C)c2c(n1)sc3c(=O)n(NC(=O)Nc4ccccc4)c(C)nc32 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 A19 compound treatment 0.217 0.239 0.56 -0.238 -0.227 -0.62 0.071 0.0911578576462297 0.187797279909719 0.0717 0.0833 3063835 Maybridge4_001779 CCOC(=O)c1nn(c2ccccc2)c3nc(=O)c(C#N)c(c4ccccc4)n13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 A20 compound treatment 0.24 0.262 0.62 0.136 0.147 0.4 -0.606 -0.58584214235377 -1.20691253207694 -0.109 -0.0771 3179251 Maybridge4_001780 O=C(Cn1c(=O)n(c2ccccc2)c(=O)c3cc(sc13)c4ccccc4)c5cccs5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 A21 compound treatment 0.31 0.332 0.78 0.238 0.249 0.68 0.393 0.41315785764623 0.851159996984613 1.3362 0.996 3179252 Maybridge4_001781 COc1ccc(cc1)n2ncc(NC(=O)NCc3ccccn3)c2C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 A22 compound treatment 0.409 0.431 1.01 0.3 0.311 0.85 -0.281 -0.26084214235377 -0.537369417016874 0.7673 0.5368 3063836 Maybridge4_001782 COc1ccc(/C=C/2\N=C(N(/N=C/c3cccnc3)C2=O)c4ccccc4)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 A23 mock treatment -0.125 -0.103 -0.24 0.1 0.111 0.3 -0.013 0.0071578576462297 0.0147461363249635 0.0435 0.1118 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 A24 mock treatment -0.103 -0.0813 -0.19 -0.16 -0.149 -0.41 -0.244 -0.22384214235377 -0.461144508533113 -0.6138 -0.9495 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 B01 compound treatment -0.094 -0.0723 -0.17 0.0 0.0105 0.03 -0.107 -0.0868421423537703 -0.178906333877024 -0.1848 -0.7434 3179253 Maybridge4_001783 OC(=O)CSc1nnc([nH]1)c2cccs2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 B02 compound treatment 0.391 0.413 0.97 0.609 0.62 1.7 0.576 0.59615785764623 1.22816427407997 2.2524 0.9739 3063837 Maybridge4_001784 O=c1oc2=C(c3ccccc3)S(=O)(=O)C(=c2o1)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 B03 compound treatment -0.44 -0.418 -0.98 -0.174 -0.163 -0.45 -0.333 -0.31284214235377 -0.644496315426484 -1.1996 -0.9527 3179254 Maybridge4_001785 Cc1cc(C)c2c3NC(=O)CN(C(=O)c3sc2n1)c4ccccc4C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 B04 compound treatment 0.393 0.415 0.98 0.625 0.636 1.75 0.171 0.19115785764623 0.393810546082046 1.7988 0.8823 1701942 Maybridge4_001786 COc1ccc(cc1)N2C(=O)Cc3ccc(OC)cc3C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 B05 compound treatment 0.19 0.212 0.5 -0.091 -0.0805 -0.22 -0.179 -0.15884214235377 -0.3272358855211 -0.0291 -0.0458 3179255 Maybridge4_001787 Clc1ccc(cc1)n2c(=N)c3cnc(nc3[nH]c2=O)N4CCCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 B06 compound treatment 0.381 0.403 0.95 0.381 0.392 1.08 0.214 0.23415785764623 0.482396250536147 1.4465 0.9564 1588538 Maybridge4_001788 Cc1oc2cc(O)ccc2c(=O)c1Oc3ccc(Cl)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 B07 compound treatment 0.391 0.413 0.97 0.174 0.185 0.51 0.361 0.38115785764623 0.785235751809468 1.3066 0.9695 3179256 Maybridge4_001789 COc1ccc(cc1)n/2c(cs\c2=N/Cc3cccnc3)c4cccc(OC)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 B08 compound treatment 0.696 0.718 1.69 0.619 0.63 1.73 0.171 0.19115785764623 0.393810546082046 2.2008 0.8987 3179257 Maybridge4_001790 O=C(c1ccccc1)c2cccc(NC=C3C(=O)NC(=O)NC3=O)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 B09 compound treatment 0.636 0.658 1.55 0.3 0.311 0.85 0.378 0.39815785764623 0.820258007058764 1.8594 0.9546 1289329 Maybridge4_001791 O=C1C(=C(c2ccccc2)S(=O)(=O)c3ccccc13)Cc4ccc(cc4)c5nnn[nH]5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 B10 compound treatment 0.13 0.152 0.36 0.75 0.761 2.09 0.514 0.53415785764623 1.10043604905313 2.0478 0.8573 1270319 Maybridge4_001792 O=C(c1ccccn1)c2ccc3ccccc3n2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 B11 compound treatment 0.619 0.641 1.51 0.095 0.106 0.29 0.244 0.26415785764623 0.544200230387845 1.3518 0.8301 1356935 Maybridge4_001793 C1C2CC3CC1CC(C2)(C3)c4cn5ccccc5n4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 B12 compound treatment 0.2 0.222 0.52 0.409 0.42 1.15 0.85 0.87015785764623 1.79264062339215 2.0016 0.9122 1489551 Maybridge4_001794 Cc1cc(c(Cl)cc1Cl)S(=O)(=O)N2CCC(CC2)NC(=O)Cc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 B13 compound treatment 0.171 0.193 0.45 0.2 0.211 0.58 -0.267 -0.24684214235377 -0.508527559752748 0.3021 0.338 3063861 Maybridge4_001795 CC(=O)O[C@@H]1[C@H]2CO[C@H](O2)[C@H](OC(=O)C)[C@H]1OC(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 B14 compound treatment 0.115 0.137 0.32 0.25 0.261 0.72 0.361 0.38115785764623 0.785235751809468 1.0523 0.9479 1649672 Maybridge4_001796 COc1cc(C(=O)CCC(=O)O)c(OC)cc1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 B15 compound treatment 0.333 0.355 0.83 0.381 0.392 1.08 0.241 0.26115785764623 0.538019832402675 1.4135 0.9655 1471910 Maybridge4_001797 Cc1ccc(NC(=O)N2C(=O)C3(OCCO3)c4ccccc24)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 B16 compound treatment 0.269 0.291 0.68 0.333 0.344 0.94 0.382 0.40215785764623 0.828498537705657 1.4181 0.9917 1205899 Maybridge4_001798 CCOC(=O)C1=C(C)N(C)C(=O)N(C)C1c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 B17 compound treatment 0.2 0.222 0.52 0.217 0.228 0.63 0.346 0.36615785764623 0.754333761883619 1.0975 0.9889 3063863 Maybridge4_001799 CC(=O)Nc1ccc2oc(cc(=O)c2c1)c3ccc(C#N)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 B18 compound treatment -0.095 -0.0733 -0.17 0.05 0.0605 0.17 0.038 0.0581578576462297 0.11981290207285 0.0656 0.2448 3179258 Maybridge4_001800 Cc1c(sc2nc(C)cc(C)c12)C(=O)NN 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 B19 compound treatment 0.143 0.165 0.39 0.048 0.0585 0.16 0.667 0.68715785764623 1.41563634629679 1.1338 0.7679 3063864 Maybridge4_001801 CC(O)/C=C\c1cc[n+](C)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 B20 compound treatment 0.238 0.26 0.61 0.091 0.102 0.28 -0.349 -0.32884214235377 -0.677458438014057 0.1226 0.1285 3179259 Maybridge4_001802 O=C(NC(=S)NC1(CC2CC3CC(C2)C1)C3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 B21 compound treatment 0.76 0.782 1.84 0.19 0.201 0.55 0.541 0.56115785764623 1.15605963091966 2.0472 0.9136 1176828 Maybridge4_001803 COC(=O)C1C(C(C(=O)OC)S(=O)(=O)CS1(=O)=O)c2ccc(OC)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 B22 compound treatment 0.739 0.761 1.79 0.81 0.821 2.25 0.605 0.62515785764623 1.28790812126995 3.0784 0.9762 1288189 Maybridge4_001804 COC(=O)C1=C(C)NC(=C(C1)C(=O)OC)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 B23 mock treatment 0.045 0.0667 0.16 -0.136 -0.125 -0.34 0.585 0.60515785764623 1.24670546803548 0.6113 0.4692 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 B24 mock treatment 0.077 0.0987 0.23 -0.13 -0.119 -0.33 0.395 0.41515785764623 0.855280262308059 0.4383 0.4638 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 C01 compound treatment 0.944 0.966 2.27 0.885 0.896 2.46 0.741 0.76115785764623 1.56808616326431 3.6376 0.9837 3179260 Maybridge4_001805 O=S(=O)(NCC1COc2ccccc2O1)c3ccc(s3)S(=O)(=O)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 C02 compound treatment 0.308 0.33 0.78 0.0 0.0105 0.03 0.216 0.23615785764623 0.486516515859593 0.7454 0.8138 3063865 Maybridge4_001806 Fc1ccc(cc1)C2C3CCc4ccccc4C3=NN2C(=O)c5ccco5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 C03 compound treatment 0.13 0.152 0.36 0.409 0.42 1.15 0.207 0.22715785764623 0.467975321904084 1.1417 0.8821 3179353 Maybridge4_001807 COc1ccc(cc1OC)C(=O)NCc2ccc(C#N)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 C04 compound treatment 0.148 0.17 0.4 0.308 0.319 0.88 0.161 0.18115785764623 0.373209219464813 0.9512 0.9219 3063866 Maybridge4_001808 O=C(Oc1c(c2ccccc2)c(=O)n3CCc4cccc1c43)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 C05 compound treatment 0.16 0.182 0.43 0.5 0.511 1.4 -0.041 -0.0208421423537703 -0.0429375782032882 1.0319 0.7033 3179354 Maybridge4_001809 FC(F)(F)c1ccc(cc1)c2nnc(SCc3ccncc3)n2Cc4ccco4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 C06 compound treatment 0.308 0.33 0.78 0.15 0.161 0.44 -0.065 -0.0448421423537703 -0.0923807620846468 0.6491 0.7237 3063867 Maybridge4_001810 CCOC(=O)c1nnn2c1nc(Sc3nc4ccccc4o3)c5ccccc52 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 C07 compound treatment 0.015 0.0367 0.09 0.348 0.359 0.99 0.387 0.40715785764623 0.838799201014273 1.1029 0.8505 3179355 Maybridge4_001811 COc1cccc(Cc2nnc(o2)c3c(C)onc3c4ccccc4)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 C08 compound treatment -0.903 -0.881 -2.07 -1.0 -0.989 -2.72 -0.969 -0.94884214235377 -1.95474068828249 -3.8953 -0.989 3179356 Maybridge4_001812 C=CCn1c(=S)sc2c(Sc3nnc(o3)c4ccco4)ncnc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 C09 compound treatment 0.28 0.302 0.71 0.269 0.28 0.77 0.158 0.17815785764623 0.367028821479643 1.0651 0.961 3063868 Maybridge4_001813 Clc1ccc(Cn2c(=O)n(Cc3ccc(Cl)cc3)c4ccccc4c2=O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 C10 compound treatment 0.464 0.486 1.14 0.478 0.489 1.34 0.405 0.42515785764623 0.875881588925292 1.9403 0.9858 3179357 Maybridge4_001814 Nc1nc(SCC(=O)NC(=O)Nc2ccccc2)ncc1C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 C11 compound treatment -0.042 -0.0203 -0.05 -0.36 -0.349 -0.96 -0.353 -0.33284214235377 -0.68569896866095 -0.9779 -0.8281 2099392 Maybridge4_001815 Cc1nc2ccc(F)cc2c3N(CCc31)c4ccc(Cl)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 C12 compound treatment -1.132 -1.11 -2.61 -1.04 -1.03 -2.83 -1.375 -1.35484214235377 -2.79115454894214 -4.7527 -0.9994 3179358 Maybridge4_001816 C=CCSc1ncc2c(=S)[nH]c(=S)[nH]c2n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 C13 compound treatment 0.5 0.522 1.23 0.692 0.703 1.93 1.467 1.48715785764623 2.5064525988263 3.2701 0.9637 3179359 Maybridge4_001817 Cc1cc(C)c2c(n1)sc3c(SCC(=O)c4ccc(Br)cc4)ncnc32 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 C14 compound treatment 0.214 0.236 0.55 0.042 0.0525 0.14 0.077 0.0971578576462297 0.200158075880058 0.519 0.8552 3063869 Maybridge4_001818 C=CCn1nc2sc3ccccc3n2c(=O)c1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 C15 compound treatment 0.417 0.439 1.03 0.25 0.261 0.72 1.118 1.13815785764623 2.21933807439382 2.2904 0.8982 3179360 Maybridge4_001819 COc1ccc(Nc2ncnc3n(Cc4ccccc4Cl)nnc23)c(OC)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 C16 compound treatment -0.083 -0.0613 -0.14 -0.24 -0.229 -0.63 -0.368 -0.34784214235377 -0.716600958586799 -0.8611 -0.892 3063871 Maybridge4_001820 CCOC(=O)c1c(C)c(C)sc1NC(=S)N2CCOCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 C17 compound treatment 0.522 0.544 1.28 0.478 0.489 1.34 0.324 0.34415785764623 0.709010843325707 1.9228 0.9686 3179361 Maybridge4_001821 CCOC(=O)c1nnn2c1nc(N3CCN(CC3)c4ccccc4)c5ccccc52 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 C18 compound treatment -0.4 -0.378 -0.89 -0.3 -0.289 -0.8 -0.056 -0.0358421423537703 -0.0738395681291373 -1.0157 -0.8493 3063872 Maybridge4_001822 Cc1cc(C)c2c(=O)n(sc2n1)C(=O)c3cccs3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 C19 compound treatment 0.138 0.16 0.38 0.0 0.0105 0.03 -0.129 -0.10884214235377 -0.224229252434936 0.1041 0.2375 3179362 Maybridge4_001823 COc1ccc(cc1)C2C(=C(N)N3CCc4cc(OC)c(OC)cc4C3=C2C#N)C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 C20 compound treatment 0.0 0.0217 0.05 0.08 0.0905 0.25 0.056 0.0761578576462297 0.156895289983869 0.2636 0.8832 3063873 Maybridge4_001824 CNC(=O)NC(=O)Cn1cnc2sc(cc2c1=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 C21 compound treatment 0.231 0.253 0.59 0.0 0.0105 0.03 0.25 0.27015785764623 0.556561026358185 0.6812 0.8361 3179363 Maybridge4_001825 COc1cc2CCN3C(N(N=C3C(=O)c4cccs4)c5ccccc5)c2cc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 C22 compound treatment -0.879 -0.857 -2.02 -0.542 -0.531 -1.46 -1.0 -0.97984214235377 -2.01860480079591 -3.173 -0.9899 3063874 Maybridge4_001826 Fc1ccc(/C=N/N2C(=O)/C(=C/c3ccco3)/N=C2c4ccccc4)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 C23 mock treatment -0.037 -0.0153 -0.04 0.0 0.0105 0.03 0.05 0.0701578576462297 0.14453449401353 0.0793 0.5227 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 C24 mock treatment -0.026 -0.00435 -0.01 -0.071 -0.0605 -0.17 -0.049 -0.0288421423537703 -0.0594186394970744 -0.1361 -0.7702 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 D01 compound treatment 0.179 0.201 0.47 0.107 0.118 0.32 0.024 0.0441578576462297 0.0909710448087246 0.5115 0.8832 3179364 Maybridge4_001827 CCOC(=O)CSc1nc(Nc2ccc(OC)cc2)c3cnc(nc3n1)N(CC)CC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 D02 compound treatment 0.154 0.176 0.41 0.333 0.344 0.94 0.138 0.15815785764623 0.325826168245178 0.9717 0.8991 1016783 Maybridge4_001828 CSc1ncnc2[nH]cnc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 D03 compound treatment 0.226 0.248 0.58 0.269 0.28 0.77 -0.138 -0.11784214235377 -0.242770446390446 0.6397 0.6434 3179365 Maybridge4_001829 CCOC(=O)CSc1nc(Nc2ccccc2)c3cnc(nc3n1)N4CCOCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 D04 compound treatment -0.036 -0.0143 -0.03 -0.231 -0.22 -0.61 -0.259 -0.23884214235377 -0.492046498458962 -0.6533 -0.8363 3063875 Maybridge4_001830 CCn1c(C)[n+](CC)c2ccccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 D05 compound treatment -0.043 -0.0213 -0.05 0.304 0.315 0.86 0.074 0.0941578576462297 0.193977677894888 0.582 0.656 3179366 Maybridge4_001831 Nc1c(C#N)c(cc2c3ccccc3oc(=O)c12)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 D06 compound treatment 0.0 0.0217 0.05 0.0 0.0105 0.03 0.433 0.45315785764623 0.933565303453544 0.5851 0.6255 1156367 Maybridge4_001832 CC(=O)Oc1ccc2c(=O)c(Oc3ccc(Cl)cc3)c(C)oc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 D07 compound treatment 0.679 0.701 1.65 0.458 0.469 1.29 0.441 0.46115785764623 0.95004636474733 2.2434 0.9766 3179367 Maybridge4_001833 CC(/C=N/N1C(=O)c2ccccc2C1=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 D08 compound treatment -0.033 -0.0113 -0.03 0.4 0.411 1.13 0.065 0.0851578576462297 0.175436483939379 0.7372 0.6455 3063876 Maybridge4_001834 COC(=O)c1sc(=S)sc1C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 D09 compound treatment 0.222 0.244 0.57 0.185 0.196 0.54 0.771 0.79115785764623 1.62989014311601 1.5822 0.8744 1027030 Maybridge4_001835 Clc1ccc2OC(CC(=O)c2c1)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 D10 compound treatment 0.276 0.298 0.7 0.074 0.0845 0.23 0.263 0.28315785764623 0.583342750960587 0.8752 0.9305 1567173 Maybridge4_001836 C=CCN1C(=O)NC2(CCCCC2)C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 D11 compound treatment 0.273 0.295 0.69 0.143 0.154 0.42 -0.422 -0.40184214235377 -0.827848122319856 0.1658 0.143 1014811 Maybridge4_001837 O=C(N(C(=O)c1ccccc1)C(=O)c2ccccc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 D12 compound treatment 0.179 0.201 0.47 0.158 0.169 0.46 0.792 0.81215785764623 1.6731529290122 1.5059 0.837 1422860 Maybridge4_001838 O=C(Cc1ccccc1)NC2CCN(CC2)C(=O)c3ccco3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 D13 compound treatment -0.036 -0.0143 -0.03 -0.034 -0.0235 -0.06 0.0 0.0201578576462297 0.0415278609273661 -0.0327 -0.3906 3063327 Maybridge4_001839 CCOc1ccc2nc(S/C=C/C(=O)c3ccc(Cl)cc3)sc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 D14 compound treatment 0.16 0.182 0.43 0.448 0.459 1.26 0.207 0.22715785764623 0.467975321904084 1.2443 0.8823 1403045 Maybridge4_001840 COc1cc(c(OC)cc1C)c2cc(OC)c(C)cc2OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 D15 compound treatment 1.0 1.02 2.4 1.167 1.18 3.0 0.97 0.99015785764623 2.03985654279894 4.2952 0.9876 1267535 Maybridge4_001841 OC(=O)C(Sc1ccccc1C(=O)O)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 D16 compound treatment 0.893 0.915 2.15 1.462 1.47 3.32 0.786 0.80615785764623 1.66079213304186 4.116 0.9599 3063328 Maybridge4_001842 CC(C)(C)[C@H]1COC(=N1)CC2=N[C@H](CO2)C(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 D17 compound treatment 0.125 0.147 0.34 0.636 0.647 1.78 0.733 0.75315785764623 1.55160510197053 2.1207 0.8896 1035033 Maybridge4_001843 O=C(C1=NNCC1c2ccccc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 D18 compound treatment 0.409 0.431 1.01 0.45 0.461 1.27 0.267 0.28715785764623 0.59158328160748 1.6571 0.9603 1414609 Maybridge4_001844 CC(=O)Oc1ccc2c(=O)c(c3nc4ccccc4n3C)c(C)oc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 D19 compound treatment 0.241 0.263 0.62 0.292 0.303 0.83 0.172 0.19215785764623 0.395870678743769 1.0653 0.9607 3063329 Maybridge4_001845 CC1=CC(=O)OC(C1)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 D20 compound treatment 0.034 0.0557 0.13 0.0 0.0105 0.03 0.125 0.14515785764623 0.299044443642775 0.265 0.8085 1054135 Maybridge4_001846 CCc1c(O)nc2ccccn2c1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 D21 compound treatment 0.148 0.17 0.4 -0.077 -0.0665 -0.18 0.088 0.10815785764623 0.222819535159014 0.2536 0.5153 1416442 Maybridge4_001847 CCN(CC)CCC1S(=O)(=O)CC(CS1(=O)=O)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 D22 compound treatment -0.484 -0.462 -1.09 -0.538 -0.527 -1.45 -0.275 -0.25484214235377 -0.525008621046535 -1.7678 -0.9371 3179368 Maybridge4_001848 C(/N=C/c1cn(nc1c2ccccc2)c3ccccc3)c4ccco4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 D23 mock treatment 0.028 0.0497 0.12 0.0 0.0105 0.03 -0.03 -0.0098421423537703 -0.0202761189243322 0.0725 0.5937 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 D24 mock treatment 0.205 0.227 0.53 -0.032 -0.0215 -0.06 0.058 0.0781578576462297 0.161015555307316 0.3668 0.6548 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 E01 compound treatment -0.618 -0.596 -1.4 -0.1 -0.0895 -0.25 -0.179 -0.15884214235377 -0.3272358855211 -1.1408 -0.7806 3063330 Maybridge4_001849 O=C(Nc1cccs1)N2CCN(CC2)C(=O)C3CCCO3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 E02 compound treatment 0.321 0.343 0.81 0.217 0.228 0.63 0.517 0.53715785764623 1.1066164470383 1.4653 0.9735 3179369 Maybridge4_001850 Clc1ccc(NC(=O)N2N=C3C(CCc4ccccc34)C2c5cccs5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 E03 compound treatment 0.84 0.862 2.03 0.667 0.678 1.86 0.88 0.90015785764623 1.85444460324385 3.3158 0.9991 3063331 Maybridge4_001851 CC(C)(C)c1cc(C(=O)NCc2ccc(C#N)cc2)n(Cc3ccccc3)n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 E04 compound treatment 0.154 0.176 0.41 0.286 0.297 0.81 0.226 0.24615785764623 0.507117842476826 1.0018 0.9587 3179370 Maybridge4_001852 C1Cc2ccccc2N1c3nnc(c4ccccc4)c(n3)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 E05 compound treatment 0.304 0.326 0.77 0.095 0.106 0.29 0.16 0.18015785764623 0.37114908680309 0.824 0.9163 3179371 Maybridge4_001853 Cn1nc(cc1C(F)(F)F)c2ccc(s2)S(=O)(=O)N3CCCN(CC3)C(=O)OC(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 E06 compound treatment 0.107 0.129 0.3 0.091 0.102 0.28 -0.036 -0.0158421423537703 -0.0326369148946718 0.317 0.7676 3063332 Maybridge4_001854 CCOC(=O)c1nnn2c1nc(Sc3nnc(c4ccncc4)n3C)c5ccccc52 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 E07 compound treatment 0.609 0.631 1.48 0.81 0.821 2.25 0.345 0.36515785764623 0.752273629221896 2.5926 0.9253 3179372 Maybridge4_001855 Cc1ccc(cc1)S(=O)(=O)NC(=O)N2CCCN(CC2)C(=O)OC(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 E08 compound treatment 0.038 0.0597 0.14 0.174 0.185 0.51 0.059 0.0791578576462297 0.163075687969039 0.4679 0.8495 1566406 Maybridge4_001856 CNc1nc(=S)[nH]c2sc3CCCCc3c12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 E09 compound treatment 0.185 0.207 0.49 0.36 0.371 1.02 0.276 0.29615785764623 0.61012447556299 1.2208 0.9517 3179373 Maybridge4_001857 OC[C@@H]1O[C@@H](C[C@H]1O)n2cnc3c(=O)[nH]cnc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 E10 compound treatment 0.348 0.37 0.87 0.5 0.511 1.4 0.5 0.52015785764623 1.071594191789 1.9307 0.9811 3063334 Maybridge4_001858 COc1ccc(Nc2ncc(C#N)c(N)n2)c(OC)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 E11 compound treatment 1.2 1.22 2.62 0.957 0.968 2.66 1.647 1.66715785764623 2.62736730228456 4.5662 1.0 3179374 Maybridge4_001859 CCNc1nc(=S)[nH]c2n(ncc12)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 E12 compound treatment 0.0 0.0217 0.05 0.0 0.0105 0.03 0.45 0.47015785764623 0.96858755870284 0.6054 0.6238 3063335 Maybridge4_001860 CCN(CC)c1ncc2c(=S)[nH]c(=S)[nH]c2n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 E13 compound treatment 0.406 0.428 1.01 0.174 0.185 0.51 0.179 0.19915785764623 0.410291607375832 1.1105 0.9262 3179375 Maybridge4_001861 Cc1cc(C)c2c(n1)sc3c(Sc4nnc(o4)c5ccncc5)ncnc32 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 E14 compound treatment 0.423 0.445 1.05 0.435 0.446 1.22 0.621 0.64115785764623 1.32087024385752 2.0733 0.9955 3179376 Maybridge4_001862 CCOC(=O)N1CCc2c(C1)sc3ncn(Cc4ccc(Cl)cc4)c(=O)c23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 E15 compound treatment 0.667 0.689 1.62 0.476 0.487 1.34 0.786 0.80615785764623 1.66079213304186 2.666 0.9956 3063336 Maybridge4_001863 Clc1ccccc1C2C3CCc4ccccc4C3=NN2C(=S)NCC=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 E16 compound treatment -0.286 -0.264 -0.62 0.05 0.0605 0.17 0.0 0.0201578576462297 0.0415278609273661 -0.239 -0.3705 1616264 Maybridge4_001864 CC1=NN(C(=O)C1)c2ncnc3sc4CCCCc4c23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 E17 compound treatment 0.04 0.0617 0.15 0.231 0.242 0.66 0.083 0.10315785764623 0.212518871850398 0.5896 0.8283 3179377 Maybridge4_001865 CCOC(=O)c1nnn2c1nc(N(Cc3ccccc3)Cc4ccccc4)c5ccccc52 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 E18 compound treatment 0.857 0.879 2.07 1.143 1.15 2.97 0.724 0.74415785764623 1.53306390801502 3.7912 0.9654 3063337 Maybridge4_001866 NNC(=O)/C(=C\c1ccccc1)/NC(=O)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 E19 compound treatment 0.025 0.0467 0.11 0.5 0.511 1.4 0.32 0.34015785764623 0.700770312678814 1.2779 0.8129 3179378 Maybridge4_001867 Cc1ccc(Cc2nn3c(nn(c4ccc(Cl)cc4)c3nc2=O)C(=O)c5cccs5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 E20 compound treatment 0.042 0.0637 0.15 -0.091 -0.0805 -0.22 -0.636 -0.61584214235377 -1.26871651192864 -0.7737 -0.5967 3063338 Maybridge4_001868 Fc1ccc(Cn2nc3CSc4ccccc4-n3c2=O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 E21 compound treatment -0.64 -0.618 -1.45 -0.3 -0.289 -0.8 -0.4 -0.37984214235377 -0.782525203761944 -1.7508 -0.955 3063339 Maybridge4_001869 Cc1ccc2nc(C)c3CCN(c3c2c1)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 E22 compound treatment 1.333 1.35 2.75 0.45 0.461 1.27 0.556 0.57615785764623 1.18696162084551 3.0035 0.9237 3179379 Maybridge4_001870 Fc1ccc(/C=C\2/N=C(N(CC(=O)c3ccco3)C2=O)c4ccccc4)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 E23 mock treatment 0.042 0.0637 0.15 -0.048 -0.0375 -0.1 -0.111 -0.0908421423537703 -0.187146864523917 -0.081 -0.3106 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 E24 mock treatment -0.069 -0.0473 -0.11 -0.125 -0.114 -0.31 -0.528 -0.50784214235377 -1.04622218446252 -0.8499 -0.774 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 F01 compound treatment 0.303 0.325 0.76 0.071 0.0815 0.22 0.731 0.75115785764623 1.54748483664708 1.4637 0.8411 3179475 Maybridge4_001871 Cc1cc(nc2oc3C(=O)N(CC(=O)Nc3c12)c4ccccc4)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 F02 compound treatment -0.24 -0.218 -0.51 -0.065 -0.0545 -0.15 -0.378 -0.35784214235377 -0.737202285204032 -0.8086 -0.8877 1429948 Maybridge4_001872 CC1(C)C(NC(=O)C2CCCCC2)[C@]3(C)CCC1C3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 F03 compound treatment -0.2 -0.178 -0.42 -0.227 -0.216 -0.59 0.067 0.0871578576462297 0.179556749262825 -0.4819 -0.6429 3179476 Maybridge4_001873 CCN(CC)c1ncc2c(NCc3ccccc3)nc(SCc4ccccc4)nc2n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 F04 compound treatment 0.652 0.674 1.58 0.5 0.511 1.4 -0.069 -0.0488421423537703 -0.10062129273154 1.6668 0.7867 1050962 Maybridge4_001874 NC(=O)CCCCC1CCSS1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 F05 compound treatment 0.12 0.142 0.33 -0.125 -0.114 -0.31 -0.04 -0.0198421423537703 -0.0408774455415649 -0.0128 -0.0278 3179477 Maybridge4_001875 O=C(CN1CCc2ccccc12)Nc3scc4c3c(=O)oc5ccccc45 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 F06 compound treatment -1.136 -1.11 -2.62 -0.318 -0.307 -0.84 -0.595 -0.57484214235377 -1.18425107279798 -2.685 -0.8956 3063341 Maybridge4_001876 CC1(C)C2CCC1(C)c3noc(c23)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 F07 compound treatment 0.19 0.212 0.5 0.095 0.106 0.29 0.333 0.35315785764623 0.727552037281216 0.875 0.9428 1040822 Maybridge4_001877 Cc1ccc(NC(=O)N)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 F08 compound treatment 0.19 0.212 0.5 -0.05 -0.0395 -0.11 0.4 0.42015785764623 0.865580925616676 0.7246 0.7214 1502018 Maybridge4_001878 COc1ccc2oc(cc(=O)c2c1)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 F09 compound treatment 1.136 1.16 2.56 0.609 0.62 1.7 0.475 0.49515785764623 1.02009087524592 3.048 0.9417 3063363 Maybridge4_001879 O=C1/C(=C/c2ccc(cc2)c3nnn[nH]3)/C(Oc4ccccc14)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 F10 compound treatment 0.043 0.0647 0.15 0.318 0.329 0.9 0.538 0.55815785764623 1.14987923293449 1.2729 0.866 3063364 Maybridge4_001880 CC1(C)NC(=O)N(CC=C)C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 F11 compound treatment 1.174 1.2 2.6 1.0 1.01 2.78 1.103 1.12315785764623 2.20505330578096 4.3754 0.9956 3063365 Maybridge4_001881 Clc1ccccc1CNC(=S)NC2(CC3CC4CC(C3)C2)C4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 F12 compound treatment 0.296 0.318 0.75 0.25 0.261 0.72 0.439 0.45915785764623 0.945926099423884 1.3909 0.9921 3063366 Maybridge4_001882 Fc1ccc(cc1)N(Cc2ccc(Br)cc2)C(=O)c3cccs3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 F13 compound treatment -0.088 -0.0663 -0.16 -0.391 -0.38 -1.05 -0.107 -0.0868421423537703 -0.178906333877024 -0.797 -0.7434 1687915 Maybridge4_001883 CC1(C)CC(=O)C=C(C1)Sc2nc3ccccc3o2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 F14 compound treatment -0.292 -0.27 -0.64 -0.25 -0.239 -0.66 -0.6 -0.57984214235377 -1.1945517361066 -1.4367 -0.9548 3063367 Maybridge4_001884 C[n+]1ccc(CCc2cc[n+](C)cc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 F15 compound treatment -0.036 -0.0143 -0.03 -0.217 -0.206 -0.57 0.742 0.76215785764623 1.57014629592604 0.5595 0.3351 1612566 Maybridge4_001885 CCC(=O)N1N(C(=O)CC)c2cc(Cl)ccc2-n3c1nn(C(=O)CC)c3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 F16 compound treatment 0.0 0.0217 0.05 0.1 0.111 0.3 0.029 0.0491578576462297 0.101271708117341 0.2632 0.812 1406161 Maybridge4_001886 CC(=O)Oc1c(I)c(=O)n(C)c2ccccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 F17 compound treatment 0.12 0.142 0.33 0.083 0.0935 0.26 0.4 0.42015785764623 0.865580925616676 0.8405 0.8733 3179478 Maybridge4_001887 CCSC(=O)NC1CCCCC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 F18 compound treatment 0.043 0.0647 0.15 0.087 0.0975 0.27 -0.067 -0.0468421423537703 -0.0965010274080934 0.1868 0.5786 3179479 Maybridge4_001888 C1C(=CC(=NN=C1c2ccccc2)c3ccccc3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 F19 compound treatment 0.0 0.0217 0.05 0.05 0.0605 0.17 0.135 0.15515785764623 0.319645770260008 0.31 0.8518 1002179 Maybridge4_001889 Clc1ccc(cc1)c2ccc(Cl)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 F20 compound treatment 0.455 0.477 1.12 0.083 0.0935 0.26 0.447 0.46715785764623 0.96240716071767 1.3514 0.901 3063368 Maybridge4_001890 CCC(C)Sc1nnc(S)s1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 F21 compound treatment 0.091 0.113 0.27 -0.048 -0.0375 -0.1 0.056 0.0761578576462297 0.156895289983869 0.1842 0.5672 3179480 Maybridge4_001891 COC(=O)/C(=C/c1ccccc1)/c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 F22 compound treatment 0.625 0.647 1.52 0.308 0.319 0.88 0.395 0.41515785764623 0.855280262308059 1.8774 0.9616 1172572 Maybridge4_001892 O=c1[nH]cc(NCc2ccccc2)c(=O)[nH]1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 F23 mock treatment 0.091 0.113 0.27 0.0 0.0105 0.03 0.0 0.0201578576462297 0.0415278609273661 0.1937 0.718 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 F24 mock treatment -0.148 -0.126 -0.3 -0.08 -0.0695 -0.19 0.022 0.0421578576462297 0.0868507794852781 -0.2316 -0.6368 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 G01 compound treatment 0.5 0.522 1.23 0.417 0.428 1.17 0.741 0.76115785764623 1.56808616326431 2.2921 0.9914 3179481 Maybridge4_001893 CCOC(=O)N1CCC(CC1)NC(=O)CCCC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 G02 compound treatment -0.083 -0.0613 -0.14 -0.145 -0.134 -0.37 -0.118 -0.0978421423537703 -0.20156779315598 -0.413 -0.9283 3179482 Maybridge4_001894 O=C1CSC2=NC3=C(CCc4ccccc34)C(N12)c5cccs5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 G03 compound treatment 0.08 0.102 0.24 0.36 0.371 1.02 0.209 0.22915785764623 0.47209558722753 0.9985 0.8701 3063369 Maybridge4_001895 CCOC(=O)c1ncn(Cc2ccccc2)c1N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 G04 compound treatment -0.125 -0.103 -0.24 -0.043 -0.0325 -0.09 -0.135 -0.11484214235377 -0.236590048405276 -0.3284 -0.9364 3063370 Maybridge4_001896 S=c1[nH]nc(Cn2nnc3ccccc23)o1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 G05 compound treatment 0.042 0.0637 0.15 -0.125 -0.114 -0.31 -0.098 -0.0778421423537703 -0.160365139921515 -0.1877 -0.4895 3179483 Maybridge4_001897 COc1cccc(Cc2nnc(o2)c3ccc(s3)c4cccs4)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 G06 compound treatment 0.019 0.0407 0.1 0.3 0.311 0.85 -0.062 -0.0418421423537703 -0.086200364099477 0.4981 0.5772 3063371 Maybridge4_001898 Cn1nc2c3ccccc3n(Cc4ccccc4)c2nc1=S 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 G07 compound treatment 0.69 0.712 1.67 0.182 0.193 0.53 0.294 0.31415785764623 0.647206863474009 1.6457 0.8795 3179484 Maybridge4_001899 CCOC(=O)c1cnn(C(=O)Cc2cccc(OC)c2)c1N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 G08 compound treatment -0.107 -0.0853 -0.2 0.217 0.228 0.63 1.119 1.13915785764623 2.22028379034799 1.5269 0.6595 1696254 Maybridge4_001900 COc1cc(OC)c2nc(C)c3CCSc3c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 G09 compound treatment -0.067 -0.0453 -0.11 -0.08 -0.0695 -0.19 -0.032 -0.0118421423537703 -0.0243963842477787 -0.1859 -0.8448 3179485 Maybridge4_001901 CC(=O)Nc1ccccc1OCC2CC(=NO2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 G10 compound treatment 0.114 0.136 0.32 0.5 0.511 1.4 0.943 0.96315785764623 1.98423296093241 2.1398 0.8731 3179486 Maybridge4_001902 C1Sc2nnc(c3ccccc3)n2N=C1c4cccs4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 G11 compound treatment 1.276 1.3 2.7 0.808 0.819 2.25 1.472 1.49215785764623 2.51002659083472 4.3049 0.9973 3063373 Maybridge4_001903 S=c1nc(Nc2ccccc2)c3cnn(c4ccccc4)c3[nH]1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 G12 compound treatment -0.205 -0.183 -0.43 -0.179 -0.168 -0.46 -0.13 -0.10984214235377 -0.22628938509666 -0.6469 -0.9628 3179487 Maybridge4_001904 CN1CCN(CC1)c2ncc3c(=S)[nH]c(=S)[nH]c3n2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 G13 compound treatment 0.161 0.183 0.43 0.76 0.771 2.12 0.37 0.39015785764623 0.803776945764978 1.9345 0.8392 3063374 Maybridge4_001905 CCn1c(Sc2ncnc3c2sc4nc(C)cc(C)c43)nnc1c5cccs5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 G14 compound treatment -0.075 -0.0533 -0.13 -0.013 -0.00245 -0.01 -0.023 -0.0028421423537703 -0.00585519029226926 -0.0797 -0.6337 3179488 Maybridge4_001906 CCOC(=O)N1CCc2c(C(=O)OCC)c(NC(=S)N3CCc4ccccc34)sc2C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 G15 compound treatment 0.111 0.133 0.31 -0.042 -0.0315 -0.09 -0.046 -0.0258421423537703 -0.0532382415119046 0.0995 0.3033 3179489 Maybridge4_001907 CCNC(=S)N1N=C2C(CCc3ccccc23)C1c4ccc(F)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 G16 compound treatment -0.038 -0.0163 -0.04 0.261 0.272 0.75 -0.088 -0.0678421423537703 -0.139763813304282 0.3279 0.4314 1303898 Maybridge4_001908 CC1=NN(C(=O)C1)c2nc3ccccc3s2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 G17 compound treatment -0.2 -0.178 -0.42 -0.222 -0.211 -0.58 0.2 0.22015785764623 0.453554393272021 -0.3158 -0.3724 3063375 Maybridge4_001909 CCOC(=O)C1=NN(C2N1CCc3cc(OC)c(OC)cc23)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 G18 compound treatment 0.357 0.379 0.89 0.318 0.329 0.9 0.441 0.46115785764623 0.95004636474733 1.584 0.9996 3179490 Maybridge4_001910 COc1cc(/C=C\2/N=C(N(C)C2=O)c3ccccc3)cc(OC)c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 G19 compound treatment 0.222 0.244 0.57 0.0 0.0105 0.03 -0.035 -0.0148421423537703 -0.0305767822329486 0.33 0.5742 3063377 Maybridge4_001911 Cc1c(C)c(=O)n(Cc2ccc(Br)cc2)c(=O)n1Cc3ccc(Br)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 G20 compound treatment 0.034 0.0557 0.13 0.192 0.203 0.56 0.118 0.13815785764623 0.284623515010712 0.5612 0.8788 3179491 Maybridge4_001912 O=C(Cn1nc2CSc3ccccc3-n2c1=O)NC(=O)Nc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 G21 compound treatment 0.192 0.214 0.5 -0.042 -0.0315 -0.09 0.059 0.0791578576462297 0.163075687969039 0.3344 0.6246 3179492 Maybridge4_001913 CCOC(=O)c1sc2nc(C)cc(C)c2c1NC(=O)Nc3ccc(Cl)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 G22 compound treatment 0.233 0.255 0.6 0.28 0.291 0.8 0.108 0.12815785764623 0.26402218839348 0.9592 0.9291 1150256 Maybridge4_001914 N(c1ccccc1)c2ncnc3sc(cc23)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 G23 mock treatment 0.033 0.0547 0.13 -0.222 -0.211 -0.58 -0.071 -0.0508421423537703 -0.104741558054986 -0.3217 -0.5324 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 G24 mock treatment 0.0 0.0217 0.05 0.069 0.0795 0.22 -0.138 -0.11784214235377 -0.242770446390446 0.0154 0.0467 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 H01 compound treatment 0.607 0.629 1.48 0.444 0.455 1.25 0.286 0.30615785764623 0.630725802180222 1.9391 0.9524 3179493 Maybridge4_001915 COc1cc(cc(OC)c1OC)c2nnc(SCC(=O)c3ccco3)n2C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 H02 compound treatment 0.742 0.764 1.8 0.31 0.321 0.88 0.188 0.20815785764623 0.428832801331342 1.7933 0.8764 1202312 Maybridge4_001916 Clc1ccc(OC2CN(C2)C(=O)N3CC(C3)Oc4ccc(Cl)cc4)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 H03 compound treatment 0.63 0.652 1.53 0.852 0.863 2.37 0.938 0.95815785764623 1.9739322976238 3.3931 0.9851 3179494 Maybridge4_001917 O=C(CN1CCc2ccccc12)Nc3nnc(s3)c4cccs4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 H04 compound treatment 7.259 7.28 4.45 8.074 8.08 5.27 7.607 7.62715785764623 3.92138381482572 7.8745 0.9926 1178262 Maybridge4_001918 COc1ccc(cc1)c2nc3cc4Nc5ccccc5Oc4cc3o2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 H05 compound treatment 0.375 0.397 0.93 0.0 0.0105 0.03 -0.129 -0.10884214235377 -0.224229252434936 0.426 0.4437 3063402 Maybridge4_001919 O=C(Nc1scc2c1c(=O)oc3ccccc23)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 H06 compound treatment 0.292 0.314 0.74 0.286 0.297 0.81 0.07 0.0901578576462297 0.185737147247995 1.0037 0.9003 3179495 Maybridge4_001920 FC(F)(F)C(NC(=O)c1cccnc1)(N2CCCC2=O)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 H07 compound treatment 0.509 0.531 1.25 0.87 0.881 2.42 0.581 0.60115785764623 1.23846493738859 2.8327 0.9471 1117011 Maybridge4_001921 COc1cccc(NC(=O)N)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 H08 compound treatment 0.607 0.629 1.48 0.56 0.571 1.57 -0.042 -0.0218421423537703 -0.0449977108650115 1.733 0.8039 3063403 Maybridge4_001922 NC(=O)c1cc(Cl)c(Cl)cc1C(=O)N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 H09 compound treatment 0.1 0.122 0.29 0.333 0.344 0.94 0.158 0.17815785764623 0.367028821479643 0.9221 0.8762 3179496 Maybridge4_001923 O[C@H]1[C@@H](Oc2ccccc2C1=O)c3ccc(Cl)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 H10 compound treatment -0.036 -0.0143 -0.03 0.259 0.27 0.74 0.212 0.23215785764623 0.4782759852127 0.6843 0.7755 3063404 Maybridge4_001924 COc1ncnc(OC)c1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 H11 compound treatment 0.75 0.772 1.82 0.643 0.654 1.8 0.694 0.71415785764623 1.47125992816332 2.9343 0.9957 1558852 Maybridge4_001925 CC1=C(C(C2=C(N1)c3ccccc3C2=O)c4ccccc4)C(=O)Nc5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 H12 compound treatment 0.833 0.855 2.01 0.912 0.923 2.53 0.813 0.83315785764623 1.71641571490839 3.6153 0.9871 1698244 Maybridge4_001926 O=C(Cc1ccccc1)NC2CCN(CC2)C(=O)c3cccs3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 H13 compound treatment 0.571 0.593 1.39 0.655 0.666 1.83 0.206 0.22615785764623 0.465915189242361 2.1298 0.9077 1372400 Maybridge4_001927 O=c1c(c[nH]c2ccccc12)c3nnnn3c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 H14 compound treatment -0.474 -0.452 -1.06 -0.185 -0.174 -0.48 -0.364 -0.34384214235377 -0.708360427939906 -1.3001 -0.9523 3179497 Maybridge4_001928 N1[C@H]([C@H](N=C1c2ccccc2)c3ccccc3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 H15 compound treatment 0.556 0.578 1.36 0.963 0.974 2.68 -0.032 -0.0118421423537703 -0.0243963842477787 2.3149 0.7715 3063405 Maybridge4_001929 CO[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1OC(=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 H16 compound treatment 0.407 0.429 1.01 0.481 0.492 1.35 0.556 0.57615785764623 1.18696162084551 2.0473 0.9931 1081881 Maybridge4_001930 COC(=O)CSc1nc2ccccc2[nH]1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 H17 compound treatment 0.038 0.0597 0.14 0.217 0.228 0.63 0.586 0.60615785764623 1.2487656006972 1.163 0.8286 3063406 Maybridge4_001931 CC(C)N(C(C)C)C(=O)NCc1ccccc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 H18 compound treatment 0.478 0.5 1.18 0.391 0.402 1.1 -0.025 -0.0048421423537703 -0.00997545561571581 1.3099 0.8125 3179498 Maybridge4_001932 Clc1ccc(cc1)c2nc(SCc3ccccc3)[nH]c(=S)c2C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 H19 compound treatment 0.035 0.0567 0.13 0.192 0.203 0.56 0.148 0.16815785764623 0.346427494862411 0.5983 0.8943 3063407 Maybridge4_001933 OC(=O)c1cc(F)cc(c1)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 H20 compound treatment 0.0 0.0217 0.05 0.36 0.371 1.02 -0.2 -0.17984214235377 -0.370498671417289 0.4033 0.3719 1198061 Maybridge4_001934 CC(Oc1ccc(Cl)cc1Cl)c2n[nH]c(=S)n2CC=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 H21 compound treatment 0.222 0.244 0.57 0.24 0.251 0.69 0.345 0.36515785764623 0.752273629221896 1.1627 0.994 3179499 Maybridge4_001935 FC(F)(F)C(NC1CCCCC1)(NC(=O)c2ccccc2)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 H22 compound treatment 0.625 0.647 1.52 0.286 0.297 0.81 0.735 0.75515785764623 1.55572536729397 2.2469 0.9671 1345621 Maybridge4_001936 O=c1[nH][nH]c(=O)n1CCCc2cc3cccc4ccc5cccc2c5c43 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 H23 mock treatment -0.032 -0.0103 -0.02 -0.241 -0.23 -0.63 -0.097 -0.0768421423537703 -0.158305007259792 -0.471 -0.7212 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 H24 mock treatment -0.047 -0.0253 -0.06 -0.189 -0.178 -0.49 -0.12 -0.0998421423537703 -0.205688058479427 -0.4363 -0.8154 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 I01 compound treatment 0.353 0.375 0.88 0.333 0.344 0.94 -0.241 -0.22084214235377 -0.454964110547943 0.7912 0.5778 3179500 Maybridge4_001937 NC(=O)c1ccccc1NCC(=O)c2ccc(F)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 I02 compound treatment -0.059 -0.0373 -0.09 0.043 0.0535 0.15 0.321 0.34115785764623 0.702830445340537 0.44 0.6082 1786031 Maybridge4_001938 S=c1[nH]nc(Cc2ccccc2)n1Cc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 I03 compound treatment 0.4 0.422 0.99 0.24 0.251 0.69 0.75 0.77015785764623 1.58662735721982 1.8862 0.946 1416652 Maybridge4_001939 Cc1ccc(cc1)S(=O)(=O)NC(=O)Nc2cccnc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 I04 compound treatment 0.222 0.244 0.57 0.0 0.0105 0.03 -0.064 -0.0438421423537703 -0.0903206294229235 0.2955 0.5086 3179586 Maybridge4_001940 CNC(=O)NC(=O)CSc1nnc(Cc2ccccc2)n1c3ccc(Cl)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 I05 compound treatment -0.083 -0.0613 -0.14 0.15 0.161 0.44 -0.037 -0.0168421423537703 -0.0346970475563951 0.1513 0.3252 3063409 Maybridge4_001941 Cn1cc(cn1)S(=O)(=O)Nc2ccc(Oc3c(Cl)cccc3Cl)nc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 I06 compound treatment 0.2 0.222 0.52 0.053 0.0635 0.17 0.7 0.72015785764623 1.48362072413366 1.2584 0.7953 3179587 Maybridge4_001942 Clc1ccccc1CC(C(=O)N2CCc3ccccc23)C(=O)N4CCc5ccccc45 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 I07 compound treatment -0.083 -0.0613 -0.14 -0.333 -0.322 -0.89 -0.16 -0.13984214235377 -0.288093364948358 -0.7612 -0.8074 3063410 Maybridge4_001943 CCOC(=O)c1cnn(C(=O)c2ccc(cc2)n3c(C)ccc3C)c1N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 I08 compound treatment 0.696 0.718 1.69 0.182 0.193 0.53 -0.309 -0.28884214235377 -0.595053131545126 0.9366 0.5018 1500802 Maybridge4_001944 NC(=O)c1nnc2ccc(Cl)cc2c1N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 I09 compound treatment -0.042 -0.0203 -0.05 0.25 0.261 0.72 -0.231 -0.21084214235377 -0.43436278393071 0.1349 0.1609 1103360 Maybridge4_001945 FC(F)(F)c1ccc(cc1)C(=O)CN2C(=O)c3ccccc3C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 I10 compound treatment 0.227 0.249 0.58 0.043 0.0535 0.15 0.258 0.27815785764623 0.573042087651971 0.7535 0.9057 3179588 Maybridge4_001946 O=C(CSc1nnc2NCCCn12)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 I11 compound treatment 0.652 0.674 1.58 0.636 0.647 1.78 1.226 1.24615785764623 2.31696251246632 3.2783 0.9869 1721477 Maybridge4_001947 Cc1nn(c2NC3=C(C(c12)c4cccnc4)C(=O)CC(C)(C)C3)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 I12 compound treatment 0.905 0.927 2.18 0.0 0.0105 0.03 0.694 0.71415785764623 1.47125992816332 2.1247 0.8079 1444715 Maybridge4_001948 Cc1nc2cc(C)ccn2c1c3nnco3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 I13 compound treatment 0.379 0.401 0.94 0.042 0.0525 0.14 -0.227 -0.20684214235377 -0.426122253283817 0.3815 0.3653 3063411 Maybridge4_001949 Cc1cc(C)c(C#N)c(Sc2ncnc3c2sc4nc(C)cc(C)c43)n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 I14 compound treatment 0.5 0.522 1.23 0.364 0.375 1.03 0.769 0.78915785764623 1.62576987779256 2.2413 0.9821 3179589 Maybridge4_001950 COc1ccc(cc1)n2c(n[nH]c2=S)c3ccc(Cl)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 I15 compound treatment 5.519 5.54 4.24 0.042 0.0525 0.14 -0.556 -0.53584214235377 -1.10390589899077 1.8915 0.4319 3179590 Maybridge4_001951 CNC(=S)N1N=C2C(CCc3ccccc23)C1c4ccc(OC)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 I16 compound treatment 0.407 0.429 1.01 0.292 0.303 0.83 0.253 0.27315785764623 0.562741424343355 1.3871 0.9748 3063412 Maybridge4_001952 CCOC(=O)N1CCc2c(C1)sc3[nH]c(=S)n(c4ccccc4)c(=O)c23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 I17 compound treatment -0.125 -0.103 -0.24 0.15 0.161 0.44 -0.17 -0.14984214235377 -0.308694691565591 -0.0639 -0.1082 3179591 Maybridge4_001953 COc1cc2CCn3c(C(=O)c4cccs4)c(c(C#N)c3-c2cc1OC)c5ccc(C)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 I18 compound treatment 0.194 0.216 0.51 0.227 0.238 0.65 0.222 0.24215785764623 0.498877311829933 0.9578 0.9919 3063413 Maybridge4_001954 Fc1ccc(CN2C(=O)/C(=C\c3ccc(F)cc3)/N=C2c4ccccc4)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 I19 compound treatment 0.217 0.239 0.56 0.3 0.311 0.85 0.394 0.41415785764623 0.853220129646336 1.3094 0.9838 3179592 Maybridge4_001955 CCC(C)[C@H](NC(=O)c1ccco1)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 I20 compound treatment -0.167 -0.145 -0.34 0.048 0.0585 0.16 -0.277 -0.25684214235377 -0.529128886369981 -0.41 -0.6306 3179593 Maybridge4_001956 COc1cccc(c1)C(=O)c2sc3nsc(SCc4ccccc4)c3c2N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 I21 compound treatment 0.174 0.196 0.46 0.0 0.0105 0.03 0.118 0.13815785764623 0.284623515010712 0.4468 0.8244 3063414 Maybridge4_001957 Cc1cc(C)c2c(N)c(sc2n1)c3nnc(SCC(=O)c4ccccc4)n3CC=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 I22 compound treatment 0.0 0.0217 0.05 0.0 0.0105 0.03 0.267 0.28715785764623 0.59158328160748 0.3877 0.6522 3179594 Maybridge4_001958 C=CCn1nc2CSc3ccccc3-n2c1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 I23 mock treatment 0.304 0.326 0.77 -0.087 -0.0765 -0.21 -0.3 -0.27984214235377 -0.576511937589616 -0.0118 -0.0121 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 I24 mock treatment -0.048 -0.0263 -0.06 -0.207 -0.196 -0.54 0.0 0.0201578576462297 0.0415278609273661 -0.3235 -0.5936 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 J01 compound treatment 1.226 1.25 2.65 0.478 0.489 1.34 0.536 0.55615785764623 1.14575896761104 2.9659 0.9318 3179595 Maybridge4_001959 CCOC(=O)CSc1nc(CN2c3ccccc3Sc4ccccc24)n[nH]1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 J02 compound treatment 0.64 0.662 1.56 0.464 0.475 1.3 0.742 0.76215785764623 1.57014629592604 2.558 0.9966 1402836 Maybridge4_001960 NS(=O)(=O)c1ccc(Cl)cc1Sc2ccccc2C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 J03 compound treatment 0.609 0.631 1.48 0.762 0.773 2.12 0.963 0.98315785764623 2.02543561416688 3.2515 0.989 3179596 Maybridge4_001961 CCOC(=O)Cn1c(nc(c1c2ccccc2)c3ccccc3)c4cccnc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 J04 compound treatment 0.931 0.953 2.24 1.136 1.15 2.96 1.231 1.25115785764623 2.32127223887132 4.3418 0.9919 1114912 Maybridge4_001962 NNC(=O)CNC(=O)c1ccccc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 J05 compound treatment -0.185 -0.163 -0.38 -0.52 -0.509 -1.4 -0.31 -0.28984214235377 -0.597113264206849 -1.3748 -0.8759 3179597 Maybridge4_001963 Fc1ccc(COc2nc(cc(c3ccco3)c2C#N)c4cccs4)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 J06 compound treatment 0.24 0.262 0.62 0.308 0.319 0.88 0.4 0.42015785764623 0.865580925616676 1.3605 0.9885 3063348 Maybridge4_001964 FC(F)(F)C(NCc1ccccn1)(NC(=O)c2cccnc2)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 J07 compound treatment 0.2 0.222 0.52 0.143 0.154 0.42 0.571 0.59115785764623 1.21786361077136 1.2478 0.8974 3179598 Maybridge4_001965 COc1ccc(/N=C/c2cn(cc2\C=N\c3ccc(OC)cc3)c4ccc(OC)cc4)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 J08 compound treatment 0.444 0.466 1.1 0.522 0.533 1.46 -0.2 -0.17984214235377 -0.370498671417289 1.2634 0.6774 1550362 Maybridge4_001966 OC(=O)c1ccccc1NC(=O)OCC2c3ccccc3-c4ccccc24 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 J09 compound treatment 0.269 0.291 0.68 0.381 0.392 1.08 0.333 0.35315785764623 0.727552037281216 1.436 0.9783 3179599 Maybridge4_001967 CC1(C)CC(=O)C=C(C1)Sc2nc3cc(Cl)ccc3s2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 J10 compound treatment 0.455 0.477 1.12 0.45 0.461 1.27 0.8 0.82015785764623 1.68963399030599 2.3535 0.9846 1156147 Maybridge4_001968 COc1ccc2nc3n(C)c(=O)n(C)c(=O)c3cc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 J11 compound treatment 0.435 0.457 1.07 0.391 0.402 1.1 0.853 0.87315785764623 1.79882102137732 2.2958 0.9695 3179600 Maybridge4_001969 O=C1C2=C(NC(=S)NC2c3ccccc3)c4ccccc14 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 J12 compound treatment 0.538 0.56 1.32 0.043 0.0535 0.15 0.756 0.77615785764623 1.59898815319016 1.7682 0.8516 1727811 Maybridge4_001970 COc1cc(CCC(C)NC(=O)c2ccco2)ccc1OC(=O)c3ccco3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 J13 compound treatment 0.303 0.325 0.76 0.273 0.284 0.78 0.071 0.0911578576462297 0.187797279909719 0.9992 0.9026 3063350 Maybridge4_001971 COc1ccc(C#N)cc1Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 J14 compound treatment 0.167 0.189 0.44 0.13 0.141 0.39 0.31 0.33015785764623 0.680168986061581 0.8719 0.9695 1014022 Maybridge4_001972 O=S(=O)(Cc1ccccc1)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 J15 compound treatment 0.333 0.355 0.83 0.5 0.511 1.4 0.233 0.25315785764623 0.521538771108889 1.5927 0.9295 3179601 Maybridge4_001973 Nc1n/c(=N\c2ccccc2)/n(c3ccccc3)c(=N)[nH]1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 J16 compound treatment 0.034 0.0557 0.13 0.333 0.344 0.94 -0.071 -0.0508421423537703 -0.104741558054986 0.5601 0.5842 3063351 Maybridge4_001974 FC(F)(F)c1ccccc1/N=C/2\CCCc3ccccc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 J17 compound treatment 0.038 0.0597 0.14 0.391 0.402 1.1 0.448 0.46815785764623 0.964467293379393 1.2749 0.866 3179602 Maybridge4_001975 COCOc1ccc(cc1OC)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 J18 compound treatment 0.042 0.0637 0.15 0.045 0.0555 0.15 0.083 0.10315785764623 0.212518871850398 0.2973 0.9861 1465673 Maybridge4_001976 CC(Nc1ccccc1)(C#N)c2ccc(F)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 J19 compound treatment 0.304 0.326 0.77 0.375 0.386 1.06 0.143 0.16315785764623 0.336126831553794 1.248 0.9245 3179603 Maybridge4_001977 c1ccc(cc1)c2nnc(o2)c3cccc4ccccc34 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 J20 compound treatment -0.48 -0.458 -1.08 -0.304 -0.293 -0.81 -0.206 -0.18584214235377 -0.382859467387628 -1.3091 -0.9352 1519121 Maybridge4_001978 CC(Oc1ccccc1c2ccccc2)c3n[nH]c(=S)n3c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 J21 compound treatment -0.12 -0.0983 -0.23 0.045 0.0555 0.15 0.273 0.29315785764623 0.60394407757782 0.3032 0.4563 3063353 Maybridge4_001979 COC(NC(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 J22 compound treatment 0.348 0.37 0.87 0.095 0.106 0.29 0.333 0.35315785764623 0.727552037281216 1.0896 0.931 1009264 Maybridge4_001980 CC(NC(=O)C)c1ccccc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 J23 mock treatment -0.16 -0.138 -0.33 -0.1 -0.0895 -0.25 0.03 0.0501578576462297 0.103331840779064 -0.2702 -0.6421 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 J24 mock treatment -0.2 -0.178 -0.42 0.261 0.272 0.75 0.31 0.33015785764623 0.680168986061581 0.5812 0.5316 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 K01 compound treatment 1.317 1.34 2.74 0.88 0.891 2.45 0.69 0.71015785764623 1.46301939751643 3.8367 0.9711 3179604 Maybridge4_001981 OC(=O)CSCC(=O)N1CCCN(CC1)c2ccc(cn2)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 K02 compound treatment 0.346 0.368 0.86 0.696 0.707 1.94 0.647 0.66715785764623 1.37443369306232 2.4137 0.9537 3063380 Maybridge4_001982 CCOC(=O)c1nnn2c1nc(SCC(=O)N)c3ccccc32 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 K03 compound treatment 0.192 0.214 0.5 0.391 0.402 1.1 0.625 0.64515785764623 1.32911077450441 1.6946 0.9419 3179605 Maybridge4_001983 COc1ccc(NC(=O)c2ccc(CN3CCS(=O)(=O)CC3)cc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 K04 compound treatment 0.636 0.658 1.55 0.963 0.974 2.68 0.152 0.17215785764623 0.354668025509304 2.6424 0.8495 3063381 Maybridge4_001984 CNC(=O)NC(=O)CSc1nnc(c2ccncc2)n1Cc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 K05 compound treatment -0.12 -0.0983 -0.23 -0.091 -0.0805 -0.22 -0.133 -0.11284214235377 -0.232469783081829 -0.3954 -0.9997 3179606 Maybridge4_001985 S=C(NCC1CC(=NO1)c2ccccc2)NCc3ccco3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 K06 compound treatment -0.087 -0.0653 -0.15 -0.174 -0.163 -0.45 0.304 0.32415785764623 0.667808190091241 0.0375 0.0458 3179607 Maybridge4_001986 CCOc1nc-2c(Cc3ccccc32)c(c4ccco4)c1C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 K07 compound treatment 0.2 0.222 0.52 0.0 0.0105 0.03 -0.105 -0.0848421423537703 -0.174786068553578 0.2169 0.3938 3063383 Maybridge4_001987 Sc1nnc(Cc2ccsc2)n1Cc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 K08 compound treatment -0.375 -0.353 -0.83 0.0 0.0105 0.03 0.0 0.0201578576462297 0.0415278609273661 -0.4392 -0.5274 3179608 Maybridge4_001988 O=c1[nH]c-2c(CCc3ccccc32)c(c1C#N)c4cccnc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 K09 compound treatment 0.68 0.702 1.65 0.435 0.446 1.22 0.813 0.83315785764623 1.71641571490839 2.6508 0.99 3063384 Maybridge4_001989 C=CCSc1c2CCCc2c(C#N)c3nc4ccccc4n13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 K10 compound treatment 0.52 0.542 1.27 0.409 0.42 1.15 0.813 0.83315785764623 1.71641571490839 2.3922 0.985 3179609 Maybridge4_001990 O=C(N1CCCn2c(SCc3ccccc3)nnc12)c4cccs4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 K11 compound treatment -0.043 -0.0213 -0.05 -0.381 -0.37 -1.02 -0.23 -0.20984214235377 -0.432302651268987 -0.8663 -0.7825 3063386 Maybridge4_001991 CCNC(=S)Nc1sc2CC(C)CCc2c1C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 K12 compound treatment -0.276 -0.254 -0.6 -0.44 -0.429 -1.18 -0.189 -0.16884214235377 -0.347837212138333 -1.2276 -0.8973 3179610 Maybridge4_001992 Cc1sc2nc3SCC(=Nn3c(=O)c2c1C)c4ccc(F)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 K13 compound treatment -2.189 -2.17 -5.1 -0.852 -0.841 -2.31 -0.867 -0.84684214235377 -1.74460715678671 -5.2858 -0.9014 3063387 Maybridge4_001993 CCOC(=O)c1oc2nc(cc(c3ccco3)c2c1N)c4ccco4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 K14 compound treatment 0.24 0.262 0.62 0.0 0.0105 0.03 0.361 0.38115785764623 0.785235751809468 0.8255 0.827 3179611 Maybridge4_001994 C1Sc2ccccc2-n3c(nnc13)c4cccs4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 K15 compound treatment 0.24 0.262 0.62 0.217 0.228 0.63 0.656 0.67615785764623 1.39297488701783 1.5206 0.9237 3179694 Maybridge4_001995 CCOC(=O)c1nnn2c1n(C)c(=O)c3ccccc32 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 K16 compound treatment 0.16 0.182 0.43 0.32 0.331 0.91 0.0 0.0201578576462297 0.0415278609273661 0.7951 0.7914 3063389 Maybridge4_001996 O=c1c(nnc2sc3ccccc3n12)N4CCOCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 K17 compound treatment 0.167 0.189 0.44 0.364 0.375 1.03 0.121 0.14115785764623 0.290803912995882 1.0183 0.8795 3179695 Maybridge4_001997 CCOC(=O)C1=NN(C2C1c3cccc4cccc2c34)c5ccc(C)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 K18 compound treatment 0.92 0.942 2.22 0.0 0.0105 0.03 0.28 0.30015785764623 0.618365006209883 1.6527 0.7185 3063390 Maybridge4_001998 Clc1ccccc1/C=C\2/N=C(N(CC=C)C2=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 K19 compound treatment -0.185 -0.163 -0.38 0.143 0.154 0.42 -0.061 -0.0408421423537703 -0.0841402314377537 -0.0268 -0.0465 3179696 Maybridge4_001999 O=C(NCC1COc2ccccc2O1)Nc3csc4ccccc34 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 K20 compound treatment 0.125 0.147 0.34 0.0 0.0105 0.03 -0.051 -0.0308421423537703 -0.0635389048205209 0.1792 0.5092 3179697 Maybridge4_002000 CNC(=O)NC(=O)CSc1ncnc2sc(cc12)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 K21 compound treatment 0.833 0.855 2.01 0.19 0.201 0.55 0.25 0.27015785764623 0.556561026358185 1.8003 0.8343 3063391 Maybridge4_002001 Cc1cc(C)c2c(N)c(sc2n1)c3nnc(SCc4ccc(Cl)cc4)n3C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 K22 compound treatment -0.13 -0.108 -0.25 -0.182 -0.171 -0.47 0.394 0.41415785764623 0.853220129646336 0.0735 0.0729 3179698 Maybridge4_002002 S=c1[nH]nc(CSc2nc(cn2c3ccccc3)c4ccccc4)n1c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 K23 mock treatment 0.292 0.314 0.74 0.043 0.0535 0.15 0.139 0.15915785764623 0.327886300906901 0.7003 0.8532 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 K24 mock treatment 0.091 0.113 0.27 -0.111 -0.1 -0.28 -0.444 -0.42384214235377 -0.873171040877768 -0.5105 -0.5355 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 L01 compound treatment -0.235 -0.213 -0.5 0.037 0.0475 0.13 -0.273 -0.25284214235377 -0.520888355723088 -0.5151 -0.7007 3063422 Maybridge4_002003 CCOC(=O)CSc1nc(SCC(=O)OCC)c2c3CCCc3sc2n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 L02 compound treatment 0.64 0.662 1.56 0.423 0.434 1.19 1.0 1.02015785764623 2.10166052265064 2.7998 0.9743 1536081 Maybridge4_002004 OC(=O)c1ccccc1Sc2ccccc2S(=O)(=O)NC3CCCCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 L03 compound treatment -0.114 -0.0923 -0.22 0.36 0.371 1.02 0.013 0.0331578576462297 0.0683095855297686 0.5018 0.481 3179699 Maybridge4_002005 C=CCn1c(nc(c1c2ccccc2)c3ccccc3)c4cccs4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 L04 compound treatment 0.292 0.314 0.74 0.522 0.533 1.46 0.138 0.15815785764623 0.325826168245178 1.459 0.8732 1430538 Maybridge4_002006 COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c2cccc(Cl)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 L05 compound treatment -0.062 -0.0403 -0.09 0.083 0.0935 0.26 -0.141 -0.12084214235377 -0.248950844375616 -0.0501 -0.1354 3179700 Maybridge4_002007 N=c1n(Nc2ccccc2)cnc3sc4CCCc4c13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 L06 compound treatment -0.423 -0.401 -0.94 -0.184 -0.173 -0.48 -0.216 -0.19584214235377 -0.403460794004861 -1.0532 -0.9304 3063426 Maybridge4_002008 Cc1ccc(cc1)C(=O)NC(NCc2ccco2)(C(F)(F)F)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 L07 compound treatment 0.115 0.137 0.32 0.304 0.315 0.86 -0.079 -0.0588421423537703 -0.121222619348773 0.6146 0.6608 3179701 Maybridge4_002009 Brc1ccc(s1)c2ccc(Br)s2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 L08 compound treatment 0.8 0.822 1.93 0.5 0.511 1.4 -0.036 -0.0158421423537703 -0.0326369148946718 1.9071 0.7984 1371799 Maybridge4_002010 CCOC(=O)C(C)Oc1ccc2c(cc(=O)oc2c1)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 L09 compound treatment 0.12 0.142 0.33 0.136 0.147 0.4 -0.107 -0.0868421423537703 -0.178906333877024 0.3216 0.5821 1134767 Maybridge4_002011 C1C(=Cc2ccccc12)N3CCOCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 L10 compound treatment 0.241 0.263 0.62 0.053 0.0635 0.17 0.366 0.38615785764623 0.795536415118084 0.9168 0.8968 1364288 Maybridge4_002012 O=C(NC1CCN(CC1)C(=O)C2CCC2)C3CCCCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 L11 compound treatment 0.167 0.189 0.44 0.231 0.242 0.66 0.35 0.37015785764623 0.762574292530512 1.0797 0.9779 1570440 Maybridge4_002013 Oc1cc(Cc2ccccc2)cnc1CN3CCOCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 L12 compound treatment 0.409 0.431 1.01 0.355 0.366 1.0 0.51 0.53015785764623 1.09219551840624 1.7954 0.9993 1227426 Maybridge4_002014 CC(C)C1CCC(C)CC1N(Cc2ccccc2)C(=O)c3cccs3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 L13 compound treatment 0.706 0.728 1.71 0.704 0.715 1.96 0.31 0.33015785764623 0.680168986061581 2.5145 0.934 1583701 Maybridge4_002015 N[C@@H](CO)CSCc1ccccc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 L14 compound treatment 0.32 0.342 0.8 0.407 0.418 1.15 0.375 0.39515785764623 0.814077609073594 1.5964 0.9853 1368346 Maybridge4_002016 COc1cc(CCc2cc(OC)c(C)cc2OC)c(OC)cc1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 L15 compound treatment 0.083 0.105 0.25 -0.083 -0.0725 -0.2 -0.033 -0.0128421423537703 -0.026456516909502 0.0119 0.0375 3063428 Maybridge4_002017 FC(F)(F)C(NC(=O)c1ccccc1)(Nc2ccccc2)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 L16 compound treatment 0.043 0.0647 0.15 -0.043 -0.0325 -0.09 -0.226 -0.20584214235377 -0.424062120622094 -0.2085 -0.454 1023708 Maybridge4_002018 COc1ccc(cc1)c2nc3ccccc3s2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 L17 compound treatment -0.25 -0.228 -0.54 -0.484 -0.473 -1.3 -0.293 -0.27284214235377 -0.562091008957553 -1.3858 -0.9144 1344186 Maybridge4_002019 CC(=O)N1C(C(=O)NC1=S)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 L18 compound treatment -0.24 -0.218 -0.51 0.0 0.0105 0.03 -0.448 -0.42784214235377 -0.881411571524661 -0.7887 -0.7728 3179703 Maybridge4_002020 CC(C)C(C)(Nc1ccccc1)C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 L19 compound treatment 0.552 0.574 1.35 0.643 0.654 1.8 0.29 0.31015785764623 0.638966332827116 2.1848 0.9355 1047316 Maybridge4_002021 OC(=O)c1ccc(s1)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 L20 compound treatment -0.062 -0.0403 -0.09 -0.034 -0.0235 -0.06 -0.129 -0.10884214235377 -0.224229252434936 -0.2215 -0.8793 3179704 Maybridge4_002022 Brc1ccccc1C(=O)c2ccc-3c(c2)C(=O)c4ccccc43 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 L21 compound treatment 0.107 0.129 0.3 0.48 0.491 1.35 0.074 0.0941578576462297 0.193977677894888 1.0649 0.7634 3063451 Maybridge4_002023 FC(F)(F)C(NC(=O)c1ccccc1)(OCc2ccccc2)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 L22 compound treatment 0.231 0.253 0.59 0.4 0.411 1.13 0.318 0.33815785764623 0.696650047355367 1.3967 0.9612 3179705 Maybridge4_002024 CCOC(=O)CSc1nncc(=O)[nH]1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 L23 mock treatment 0.2 0.222 0.52 0.345 0.356 0.98 0.012 0.0321578576462297 0.0662494528680453 0.9033 0.8143 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 L24 mock treatment 0.044 0.0657 0.15 0.0 0.0105 0.03 -0.061 -0.0408421423537703 -0.0841402314377537 0.0573 0.3216 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 M01 compound treatment 0.148 0.17 0.4 -0.32 -0.309 -0.85 -0.207 -0.18684214235377 -0.384919600049352 -0.4827 -0.4755 3063453 Maybridge4_002025 Cc1ccc(CNC(=O)Nc2ccccc2)n1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 M02 compound treatment 0.375 0.397 0.93 0.318 0.329 0.9 0.143 0.16315785764623 0.336126831553794 1.254 0.935 3179706 Maybridge4_002026 CCOC(=O)c1nnn2c1nc(SCc3ccc(F)cc3)c4ccccc42 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 M03 compound treatment 0.519 0.541 1.27 0.182 0.193 0.53 -0.051 -0.0308421423537703 -0.0635389048205209 1.0031 0.7274 3179707 Maybridge4_002027 O=C(Nc1ccc(OCc2ccccc2)cc1)OCC3CN(Cc4ccccc4)CCO3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 M04 compound treatment -0.037 -0.0153 -0.04 0.095 0.106 0.29 1.046 1.06615785764623 2.14901925402608 1.3873 0.6397 3063456 Maybridge4_002028 O=C(CC(C(=O)N1CCc2ccccc12)C(=O)N3CCc4ccccc34)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 M05 compound treatment -0.133 -0.111 -0.26 0.667 0.678 1.86 -0.193 -0.17284214235377 -0.356077742785226 0.7181 0.3753 3179708 Maybridge4_002029 O=C(OCC1CC(=NO1)c2ccccc2)c3cccc(n3)C(=O)OCC4CC(=NO4)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 M06 compound treatment 0.091 0.113 0.27 0.0 0.0105 0.03 -0.1 -0.0798421423537703 -0.164485405244961 0.0748 0.2387 3063457 Maybridge4_002030 CC1=Nn2c(Cn3nnc4ccccc34)nnc2SC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 M07 compound treatment -0.261 -0.239 -0.56 0.0 0.0105 0.03 0.111 0.13115785764623 0.27020258637865 -0.1523 -0.2437 3179709 Maybridge4_002031 C/C(=N\O)/C(C)(C)Nc1ccc(cc1)C(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 M08 compound treatment 0.308 0.33 0.78 0.045 0.0555 0.15 0.488 0.50815785764623 1.04687259984832 1.1403 0.8693 3063458 Maybridge4_002032 O=C(Oc1cc(=O)oc2c3cccc4CCn(c(=O)c12)c43)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 M09 compound treatment 0.667 0.689 1.62 0.6 0.611 1.68 0.742 0.76215785764623 1.57014629592604 2.8104 0.9996 2096080 Maybridge4_002033 CCOC(=O)c1sc2n(c3ccccc3)c(=S)n(c4ccccc4)c(=O)c2c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 M10 compound treatment 0.167 0.189 0.44 0.261 0.272 0.75 0.567 0.58715785764623 1.20962308012446 1.3854 0.9305 3179710 Maybridge4_002034 CCOC(=O)N1CCc2c(C#N)c(NC(=O)CN3CCc4ccccc34)sc2C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 M11 compound treatment 0.13 0.152 0.36 -0.043 -0.0325 -0.09 0.258 0.27815785764623 0.573042087651971 0.4853 0.7128 3063459 Maybridge4_002035 O=C(COc1nc(cc(c2cccs2)c1C#N)c3ccccc3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 M12 compound treatment 0.3 0.322 0.76 0.091 0.102 0.28 0.625 0.64515785764623 1.32911077450441 1.3653 0.8782 3063460 Maybridge4_002036 O=c1n(CN2CCOCC2)nc3sc4ccccc4n3c1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 M13 compound treatment -0.323 -0.301 -0.71 -0.571 -0.56 -1.54 -0.56 -0.53984214235377 -1.11214642963767 -1.9405 -0.9571 3179711 Maybridge4_002037 Nc1c(oc2nc(cc(c3cccs3)c12)c4ccco4)C(=O)c5ccc(Cl)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 M14 compound treatment 0.24 0.262 0.62 0.783 0.794 2.18 0.548 0.56815785764623 1.17048055955172 2.29 0.898 3063486 Maybridge4_002038 Cc1nc2n(ncc2c(=O)n1NC(=O)Nc3ccc(Cl)c(Cl)c3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 M15 compound treatment 0.0 0.0217 0.05 0.13 0.141 0.39 0.132 0.15215785764623 0.313465372274838 0.4334 0.8667 3179712 Maybridge4_002039 CCOC(=O)c1nnn2c1n(CC=C)c(=O)c3ccccc32 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 M16 compound treatment -0.083 -0.0613 -0.14 -0.043 -0.0325 -0.09 0.25 0.27015785764623 0.556561026358185 0.1865 0.3206 3063487 Maybridge4_002040 COC(=O)C1=C(C)N=C2SC(=C(N)N2C1c3cccs3)C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 M17 compound treatment -0.146 -0.124 -0.29 -0.227 -0.216 -0.59 0.0 0.0201578576462297 0.0415278609273661 -0.4883 -0.7353 3179713 Maybridge4_002041 O=C/1NN=C(\C1=C\2/OC(=CS2)c3ccccc3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 M18 compound treatment 1.0 1.02 2.4 0.778 0.789 2.17 0.5 0.52015785764623 1.071594191789 3.2572 0.9556 3179714 Maybridge4_002042 Clc1ccc(CN2C(=O)/C(=C\c3cccs3)/N=C2c4ccccc4)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 M19 compound treatment 0.188 0.21 0.49 0.263 0.274 0.75 0.143 0.16315785764623 0.336126831553794 0.9128 0.951 3063489 Maybridge4_002043 COc1ccc(cc1)n2ncc(NC(=O)N3CCOCC3)c2C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 M20 compound treatment 0.625 0.647 1.52 0.591 0.602 1.65 0.743 0.76315785764623 1.57220642858776 2.7403 0.9994 3179715 Maybridge4_002044 O=c1c(nc(nn1CN2CCOCC2)c3ccccc3)C(CN4CCOCC4)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 M21 compound treatment 0.074 0.0957 0.23 0.154 0.165 0.45 0.114 0.13415785764623 0.276382984363819 0.5505 0.9562 3063490 Maybridge4_002045 Clc1ccccc1C2C3CCc4ccccc4C3=NN2C(=O)c5cccs5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 M22 compound treatment 0.304 0.326 0.77 0.333 0.344 0.94 0.75 0.77015785764623 1.58662735721982 1.9033 0.9522 3179716 Maybridge4_002046 CCOC(=O)c1cnc(nc1N)N2CCOCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 M23 mock treatment -0.045 -0.0233 -0.05 0.208 0.219 0.6 0.065 0.0851578576462297 0.175436483939379 0.4163 0.6629 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 M24 mock treatment 0.048 0.0697 0.16 0.043 0.0535 0.15 -0.182 -0.16184214235377 -0.33341628350627 -0.013 -0.0324 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 N01 compound treatment 1.414 1.44 2.82 0.435 0.446 1.22 0.654 0.67415785764623 1.38885462169439 3.1373 0.9298 3063492 Maybridge4_002047 O=C1CSc2nnc(c3ccccc3)n12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 N02 compound treatment 0.385 0.407 0.96 0.682 0.693 1.9 0.594 0.61415785764623 1.26524666199099 2.3815 0.9613 1229835 Maybridge4_002048 OC(=O)c1ccccc1Sc2ccccc2S(=O)(=O)NC3(CC4CC5CC(C4)C3)C5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 N03 compound treatment 0.75 0.772 1.82 0.72 0.731 2.01 0.629 0.64915785764623 1.33735130515131 2.9791 0.9869 1256899 Maybridge4_002049 c1csc(c1)c2nc(c([nH]2)c3ccccc3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 N04 compound treatment -0.321 -0.299 -0.7 -0.13 -0.119 -0.33 0.36 0.38015785764623 0.783175619147745 -0.1439 -0.1304 3178130 Maybridge4_002050 CCCc1cc(O)nc(SC/C=C/c2ccccc2)n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 N05 compound treatment 0.0 0.0217 0.05 0.045 0.0555 0.15 -0.273 -0.25284214235377 -0.520888355723088 -0.1832 -0.3361 3178131 Maybridge4_002051 CCNc1nc(SCC(=O)NC(=O)NCc2ccccc2)nc3sc4CN(C)CCc4c13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 N06 compound treatment 0.043 0.0647 0.15 0.143 0.154 0.42 0.0 0.0201578576462297 0.0415278609273661 0.3554 0.789 3063494 Maybridge4_002052 CC1CN=C(S1)N(C2CCCCC2)C(=O)Nc3cccc(Cl)c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 N07 compound treatment 0.167 0.189 0.44 0.143 0.154 0.42 0.034 0.0541578576462297 0.111572371425957 0.5642 0.9065 3178132 Maybridge4_002053 Cc1ccc(OC(=O)OCSc2nnn[nH]2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 N08 compound treatment 0.52 0.542 1.27 0.385 0.396 1.09 0.343 0.36315785764623 0.748153363898449 1.7951 0.9786 1423044 Maybridge4_002054 CC(Oc1ccc2c(cc(=O)oc2c1)c3ccccc3)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 N09 compound treatment -0.364 -0.342 -0.81 0.203 0.214 0.59 -0.375 -0.35484214235377 -0.731021887218862 -0.5483 -0.4436 1177114 Maybridge4_002055 Brc1ccc(cc1)N2C(=O)C3=C(C2=O)C(=NCCN3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 N10 compound treatment 0.909 0.931 2.19 0.333 0.344 0.94 0.559 0.57915785764623 1.19314201883068 2.4979 0.9369 1659522 Maybridge4_002056 Clc1cccc(Cl)c1C(=O)N2CCC(CC2)NC(=O)C3CCCCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 N11 compound treatment 0.36 0.382 0.9 0.318 0.329 0.9 0.583 0.60315785764623 1.24258520271204 1.757 0.9876 1381385 Maybridge4_002057 CN1C(=O)N(c2ccc(Cl)cc2)C(C)(O)CC1(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 N12 compound treatment 0.571 0.593 1.39 0.609 0.62 1.7 0.74 0.76015785764623 1.56602603060259 2.6919 0.9967 1409714 Maybridge4_002058 COc1cccc(NC(=O)c2ccc(OC)c(OC)c2)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 N13 compound treatment 0.516 0.538 1.26 0.333 0.344 0.94 0.76 0.78015785764623 1.60722868383705 2.2032 0.9781 1704266 Maybridge4_002059 CC(C)(C)C(=O)Nc1ccccc1Cc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 N14 compound treatment -1.174 -1.15 -2.71 -1.045 -1.03 -2.84 -1.036 -1.01584214235377 -2.09276957661795 -4.4144 -0.9919 3178133 Maybridge4_002060 NNC(=O)c1cc(S)ncn1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 N15 compound treatment 0.48 0.502 1.18 0.36 0.371 1.02 0.1 0.12015785764623 0.247541127099694 1.4121 0.8948 3063524 Maybridge4_002061 CC(=O)NC(Nc1ccccc1)(C(F)(F)F)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 N16 compound treatment -0.04 -0.0183 -0.04 0.0 0.0105 0.03 0.481 0.50115785764623 1.03245167121626 0.5879 0.5687 3178134 Maybridge4_002062 C/C(=N\c1ccccc1C(F)(F)F)/c2cccs2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 N17 compound treatment 0.16 0.182 0.43 0.286 0.297 0.81 -0.032 -0.0118421423537703 -0.0243963842477787 0.7031 0.7639 1020871 Maybridge4_002063 O=C1NC(C(=O)N1)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 N18 compound treatment 0.217 0.239 0.56 0.048 0.0585 0.16 0.417 0.43715785764623 0.900603180865971 0.937 0.8729 1667495 Maybridge4_002064 Clc1ccc2[nH]c(=O)c3nc(oc3c2c1)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 N19 compound treatment 0.273 0.295 0.69 0.19 0.201 0.55 0.345 0.36515785764623 0.752273629221896 1.1527 0.992 1670169 Maybridge4_002065 CC(C)c1ccc(cc1)S(=O)(=O)CC#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 N20 compound treatment 0.083 0.105 0.25 0.038 0.0485 0.13 0.29 0.31015785764623 0.638966332827116 0.5881 0.8429 1596128 Maybridge4_002066 CCOC(=O)C1CCN(C1=O)S(=O)(=O)Cc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 N21 compound treatment 0.636 0.658 1.55 0.636 0.647 1.78 0.3 0.32015785764623 0.659567659444348 2.2997 0.9401 1008385 Maybridge4_002067 O=C(c1ccccc1)c2ccccc2C(=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 N22 compound treatment 0.417 0.439 1.03 0.476 0.487 1.34 0.314 0.33415785764623 0.688409516708474 1.7651 0.9678 1546853 Maybridge4_002068 Cn1c(=O)n(C)c2ncn(CC(O)CN(CC=C)CC=C)c2c1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 N23 mock treatment 0.179 0.201 0.47 0.25 0.261 0.72 -0.061 -0.0408421423537703 -0.0841402314377537 0.6373 0.7396 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 N24 mock treatment 0.115 0.137 0.32 0.083 0.0935 0.26 0.304 0.32415785764623 0.667808190091241 0.7196 0.9173 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 O01 compound treatment 0.051 0.0727 0.17 0.069 0.0795 0.22 0.207 0.22715785764623 0.467975321904084 0.4951 0.91 3063527 Maybridge4_002069 O=C(Nc1sccc1c2nc3ccccc3s2)Nc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 O02 compound treatment 0.231 0.253 0.59 0.185 0.196 0.54 0.06 0.0801578576462297 0.165135820630763 0.7487 0.9152 3178135 Maybridge4_002070 CCOC(=O)CSc1nnc(Cn2nnc3ccccc23)n1c4ccc(F)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 O03 compound treatment 0.28 0.302 0.71 0.5 0.511 1.4 0.636 0.65615785764623 1.35177223378337 2.0001 0.9647 3063528 Maybridge4_002071 Cc1ccc(cc1)S(=O)(=O)NC(=O)OCC2CN(Cc3ccccc3)CCO2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 O04 compound treatment -0.04 -0.0183 -0.04 0.08 0.0905 0.25 0.071 0.0911578576462297 0.187797279909719 0.2271 0.7218 3178136 Maybridge4_002072 Cn1nc2c3ccccc3n(CC=C)c2nc1=S 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 O05 compound treatment -0.125 -0.103 -0.24 -0.136 -0.125 -0.34 0.0 0.0201578576462297 0.0415278609273661 -0.3154 -0.7441 3178137 Maybridge4_002073 Clc1ccc(cc1)n2ncc(n2)C(=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 O06 compound treatment 0.407 0.429 1.01 0.318 0.329 0.9 0.276 0.29615785764623 0.61012447556299 1.4557 0.9805 3178138 Maybridge4_002074 Brc1ccc(cc1)C2=Nn3c(Cn4nnc5ccccc45)nnc3SC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 O07 compound treatment 0.036 0.0577 0.14 0.286 0.297 0.81 0.097 0.11715785764623 0.241360729114524 0.6881 0.7996 1760428 Maybridge4_002075 O=C(Nc1ccc2OCCOc2c1)c3ccc4nccnc4c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 O08 compound treatment -0.04 -0.0183 -0.04 0.043 0.0535 0.15 0.395 0.41515785764623 0.855280262308059 0.5538 0.6374 3178139 Maybridge4_002076 CNC(=O)NC(=O)CSc1nnc(o1)c2ccco2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 O09 compound treatment 0.96 0.982 2.31 1.0 1.01 2.78 0.632 0.65215785764623 1.34353170313648 3.7121 0.9634 3178140 Maybridge4_002077 CCOC(=O)COc1c(C#N)sc2n(c3ccccc3)c(=S)n(c4ccccc4)c(=O)c12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 O10 compound treatment 0.043 0.0647 0.15 -0.083 -0.0725 -0.2 0.094 0.11415785764623 0.235180331129354 0.1087 0.3162 3063548 Maybridge4_002078 S=c1[nH]c(=S)c2cnc(nc2[nH]1)N3CCOCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 O11 compound treatment -0.217 -0.195 -0.46 -0.391 -0.38 -1.05 -0.406 -0.38584214235377 -0.794885999732283 -1.3278 -0.9543 1200067 Maybridge4_002079 Cc1cc(C)c2c(N)c(sc2n1)C(=O)c3cccs3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 O12 compound treatment -0.065 -0.0433 -0.1 0.12 0.131 0.36 -0.442 -0.42184214235377 -0.869050775554321 -0.3535 -0.3738 2102976 Maybridge4_002080 COc1ccc(cc1)C2=Nn3c(SC2)nc4sc5CCCCc5c4c3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 O13 compound treatment 0.838 0.86 2.02 0.269 0.28 0.77 0.452 0.47215785764623 0.972707824026286 2.1726 0.916 3063550 Maybridge4_002081 Cc1cc(C)c(C#N)c(Sc2ncnc3n(Cc4ccccc4)nnc23)n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 O14 compound treatment 0.154 0.176 0.41 0.083 0.0935 0.26 0.256 0.27615785764623 0.568921822328524 0.7154 0.9556 3178141 Maybridge4_002082 O=c1n(/N=C/c2cccs2)cnc3sc(cc13)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 O15 compound treatment 0.16 0.182 0.43 0.409 0.42 1.15 0.17 0.19015785764623 0.391750413420323 1.1385 0.8823 3178142 Maybridge4_002083 CCOC(=O)c1nnn2c1n(Cc3ccc(Cl)cc3)c(=O)c4ccccc42 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 O16 compound treatment 0.04 0.0617 0.15 0.2 0.211 0.58 0.286 0.30615785764623 0.630725802180222 0.7819 0.9007 3063551 Maybridge4_002084 COc1cc(/C=N/n2c(C)nc3n(cnc3c2=O)c4ccccc4)cc(OC)c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 O17 compound treatment 0.276 0.298 0.7 0.273 0.284 0.78 0.278 0.29815785764623 0.614244740886436 1.2087 0.9954 3178143 Maybridge4_002085 O=c1nc2n(nc(c3ccccc3)n2c(c1C#N)c4ccccc4)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 O18 compound treatment 0.294 0.316 0.74 0.13 0.141 0.39 0.0 0.0201578576462297 0.0415278609273661 0.6757 0.8063 3063552 Maybridge4_002086 C1Cc2ccccc2N1c3ncnc4sc(cc34)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 O19 compound treatment 0.414 0.436 1.02 0.333 0.344 0.94 0.313 0.33315785764623 0.686349384046751 1.533 0.987 3178144 Maybridge4_002087 COc1ccc(cc1)n2ncc(NC(=O)Nc3ccc4OCCCOc4c3)c2C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 O20 compound treatment 0.269 0.291 0.68 -0.043 -0.0325 -0.09 0.774 0.79415785764623 1.63607054110118 1.2879 0.7254 3063553 Maybridge4_002088 Nc1ncnc2nc(ncc12)N3CCOCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 O21 compound treatment 0.955 0.977 2.3 0.5 0.511 1.4 0.419 0.43915785764623 0.904723446189418 2.6588 0.9362 3178145 Maybridge4_002089 CC(=O)N1N=C2C(CCc3ccccc23)C1c4cccs4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 O22 compound treatment 1.043 1.06 2.45 1.348 1.36 3.2 1.594 1.61415785764623 2.59334574769083 4.7624 0.9931 3063554 Maybridge4_002090 Cc1cc(=O)n2ncnc2n1CC(=O)NN 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 O23 mock treatment 0.08 0.102 0.24 0.0 0.0105 0.03 -0.243 -0.22284214235377 -0.45908437587139 -0.1103 -0.2127 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 O24 mock treatment 0.167 0.189 0.44 0.185 0.196 0.54 -0.017 0.0031578576462297 0.00650560567807038 0.5702 0.8182 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 P01 compound treatment 0.486 0.508 1.19 0.259 0.27 0.74 0.293 0.31315785764623 0.645146730812285 1.4896 0.9633 1504248 Maybridge4_002091 C1Cc2ccccc2N1c3ncnc4n(ncc34)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 P02 compound treatment 0.231 0.253 0.59 0.207 0.218 0.6 0.588 0.60815785764623 1.25288586602065 1.4116 0.9348 1485949 Maybridge4_002092 CC(CN1CCN(Cc2ccccc2)CC1)N(C(=O)c3ccc(cc3)C(C)(C)C)c4ccccn4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 P03 compound treatment 0.154 0.176 0.41 0.304 0.315 0.86 0.175 0.19515785764623 0.402051076728939 0.9697 0.9334 3063615 Maybridge4_002093 O=C/1NNC(=N\C1=C/c2ccccc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 P04 compound treatment 0.217 0.239 0.56 0.182 0.193 0.53 0.276 0.29615785764623 0.61012447556299 0.9818 0.9983 3178146 Maybridge4_002094 Cn1cnnc1Sc2cc(C#N)c(C#N)cc2Sc3nncn3C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 P05 compound treatment 1.0 1.02 2.4 0.545 0.556 1.53 0.483 0.50315785764623 1.03657193653971 2.8674 0.9463 3063618 Maybridge4_002095 CCNc1nc(SCc2ccc(Cl)cc2)nc3sc4CN(C)CCc4c13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 P06 compound treatment 0.435 0.457 1.07 0.13 0.141 0.39 -0.059 -0.0388421423537703 -0.0800199661143071 0.797 0.6964 3178147 Maybridge4_002096 Cn1cnc(c1C#N)n2oo2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 P07 compound treatment 0.269 0.291 0.68 0.0 0.0105 0.03 0.313 0.33315785764623 0.686349384046751 0.8078 0.8334 1405262 Maybridge4_002097 O=C(NCc1ccccc1)NC2CCCCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 P08 compound treatment 0.438 0.46 1.08 0.28 0.291 0.8 0.379 0.39915785764623 0.822318139720487 1.56 0.99 1585718 Maybridge4_002098 CCOC(=O)C(C)Oc1cc(O)c2c(=O)cc(oc2c1)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 P09 compound treatment -0.233 -0.211 -0.5 0.0 0.0105 0.03 0.03 0.0501578576462297 0.103331840779064 -0.2107 -0.4142 3178148 Maybridge4_002099 COC(=O)/C(=C/C(=O)c1c(F)c(F)c(OC)c(F)c1F)/O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 P10 compound treatment 0.536 0.558 1.31 0.36 0.371 1.02 0.396 0.41615785764623 0.857340394969783 1.8402 0.9847 1497616 Maybridge4_002100 O=C(Cc1ccccc1)NC2CCN(CC2)C(=O)C3CCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 P11 compound treatment 0.107 0.129 0.3 0.458 0.469 1.29 0.162 0.18215785764623 0.375269352126537 1.1347 0.8254 3178149 Maybridge4_002101 O=c1ccc2CCCCc2n1CCC#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 P12 compound treatment 0.587 0.609 1.43 0.345 0.356 0.98 0.075 0.0951578576462297 0.196037810556612 1.5039 0.8621 1054556 Maybridge4_002102 Cc1ccc(NS(=O)(=O)c2ccccc2)c(NS(=O)(=O)c3ccccc3)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 P13 compound treatment -0.235 -0.213 -0.5 0.296 0.307 0.84 0.481 0.50115785764623 1.03245167121626 0.7926 0.5567 1043550 Maybridge4_002103 OC1CCN(Cc2ccccc2)CC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 P14 compound treatment 0.269 0.291 0.68 -0.032 -0.0215 -0.06 -0.03 -0.0098421423537703 -0.0202761189243322 0.349 0.5083 1240290 Maybridge4_002104 CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)CC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 P15 compound treatment 0.182 0.204 0.48 0.125 0.136 0.37 0.481 0.50115785764623 1.03245167121626 1.0877 0.9083 3063648 Maybridge4_002105 CC(=O)NC(NCc1ccccc1)(C(F)(F)F)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 P16 compound treatment 0.0 0.0217 0.05 0.5 0.511 1.4 0.188 0.20815785764623 0.428832801331342 1.0869 0.7405 3178234 Maybridge4_002106 CC(C)[C@H]1COC(=N1)c2cccc(n2)C3=N[C@H](CO3)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 P17 compound treatment 1.95 1.97 3.2 1.429 1.44 3.28 1.345 1.36515785764623 2.41496556083981 5.1382 0.9914 3063650 Maybridge4_002107 CC(O)/C=C/c1cccc[n+]1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 P18 compound treatment 0.5 0.522 1.23 0.5 0.511 1.4 0.238 0.25815785764623 0.531839434417505 1.8255 0.9418 3178235 Maybridge4_002108 CCOC(=O)C1=C(C)N(C(=O)Oc2ccccc2)C(=NC1c3ccccc3)SC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 P19 compound treatment -0.038 -0.0163 -0.04 0.233 0.244 0.67 0.061 0.0811578576462297 0.167195953292486 0.4607 0.6669 3063651 Maybridge4_002109 CN1C(=O)/C(=C\Nc2ccc(Cl)cc2)/C(=O)c3c1n(C)c(=O)n(C)c3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 P20 compound treatment 0.154 0.176 0.41 0.217 0.228 0.63 0.033 0.0531578576462297 0.109512238764234 0.6628 0.8751 1466385 Maybridge4_002110 COC(=O)C1=C(C)NC(=C(C1C)C(=O)OC)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 P21 compound treatment 0.037 0.0587 0.14 0.208 0.219 0.6 0.516 0.53615785764623 1.10455631437658 1.0641 0.8413 1646281 Maybridge4_002111 COc1cccc(c1)c2ncc(o2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 P22 compound treatment 0.577 0.599 1.41 0.52 0.531 1.46 0.548 0.56815785764623 1.17048055955172 2.3305 0.9957 1592521 Maybridge4_002112 O=C(Nc1ccccc1)N(Cc2ccccc2)c3cccc4ccccc34 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 P23 mock treatment -0.179 -0.157 -0.37 -0.083 -0.0725 -0.2 0.188 0.20815785764623 0.428832801331342 -0.0811 -0.135 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2054 P24 mock treatment 0.605 0.627 1.47 0.364 0.375 1.03 -0.013 0.0071578576462297 0.0147461363249635 1.4538 0.8086 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 A01 compound treatment 1.6 1.62 2.97 0.714 0.725 1.99 0.818 0.83815785764623 1.726716378217 3.8602 0.9725 3178236 Maybridge4_002113 CCOC(=O)c1c(C)n[nH]c1/N=C/c2ccc(OC)c(OC)c2Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 A02 compound treatment 0.229 0.251 0.59 0.435 0.446 1.22 0.286 0.30615785764623 0.630725802180222 1.4114 0.9421 3178237 Maybridge4_002114 CS/C(=C(/C#N)\S(=O)(=O)c1ccc(Cl)cc1)/NC2CCCCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 A03 compound treatment 0.423 0.445 1.05 0.217 0.228 0.63 -0.21 -0.18984214235377 -0.391099998034522 0.7391 0.5775 1739670 Maybridge4_002115 O=C(C(C(=O)N1CCCCC1)C2(CC3CC4CC(C3)C2)C4)N5CCCCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 A04 compound treatment 0.12 0.142 0.33 -0.048 -0.0375 -0.1 -0.204 -0.18384214235377 -0.378739202064182 -0.0857 -0.1664 3178238 Maybridge4_002116 CSc1c(C#N)c(nn1C)c2ccc(Cl)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 A05 compound treatment -0.16 -0.138 -0.33 -0.095 -0.0845 -0.23 0.037 0.0571578576462297 0.117752769411127 -0.2539 -0.6093 3063681 Maybridge4_002117 CN(C)c1nc(O)nc(n1)c2ccc(Cl)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 A06 compound treatment 0.579 0.601 1.41 1.056 1.07 2.85 0.813 0.83315785764623 1.71641571490839 3.4545 0.9549 3178239 Maybridge4_002118 CN1c2ccccc2C(=O)/C(=C\Nc3cc(cc(c3)C(F)(F)F)C(F)(F)F)/S1(=O)=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 A07 compound treatment -0.028 -0.00635 -0.01 0.3 0.311 0.85 -0.036 -0.0158421423537703 -0.0326369148946718 0.4652 0.5447 1532269 Maybridge4_002119 COc1cc2CCN=C(c3ccccc3NC(=O)c4cccc(Cl)c4)c2cc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 A08 compound treatment 0.714 0.736 1.73 0.52 0.531 1.46 0.481 0.50115785764623 1.03245167121626 2.4369 0.9798 1424615 Maybridge4_002120 CCCS(=O)(=O)C1=C(N)OC(=C(C#N)C1c2ccc(Cl)cc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 A09 compound treatment 0.56 0.582 1.37 0.632 0.643 1.77 0.094 0.11415785764623 0.235180331129354 1.9451 0.866 1227957 Maybridge4_002121 Cc1cc(N(S(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c3ccc(C)cc3)n(C)n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 A10 compound treatment -0.091 -0.0693 -0.16 -0.179 -0.168 -0.46 0.138 0.15815785764623 0.325826168245178 -0.1733 -0.2942 3063685 Maybridge4_002122 CS/C(=C(/C#N)\C(=O)c1ccc(Cl)cc1)/NCC2CC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 A11 compound treatment 0.4 0.422 0.99 0.25 0.261 0.72 0.667 0.68715785764623 1.41563634629679 1.8033 0.9639 1505422 Maybridge4_002123 O=C(Nc1cc(nn1c2ccccc2)C3CC3)Nc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 A12 compound treatment 0.833 0.855 2.01 0.304 0.315 0.86 0.216 0.23615785764623 0.486516515859593 1.9407 0.8657 3063686 Maybridge4_002124 CC(C)S(=O)(=O)/C(=C/Nc1ncccn1)/C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 A13 compound treatment 0.03 0.0517 0.12 0.13 0.141 0.39 -0.029 -0.0088421423537703 -0.0182159862626089 0.2826 0.6973 1730851 Maybridge4_002125 Cc1ccc(cc1)C2C(=C(N)OC(=C2C#N)C3CC3)C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 A14 compound treatment 0.0 0.0217 0.05 0.042 0.0525 0.14 -0.108 -0.0878421423537703 -0.180966466538748 0.0083 0.035 3063688 Maybridge4_002126 Cn1ccnc1S(=O)(=O)/C(=C/c2ccc3OCOc3c2)/C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 A15 compound treatment -0.154 -0.132 -0.31 0.217 0.228 0.63 -0.158 -0.13784214235377 -0.283973099624911 0.0173 0.0229 1337308 Maybridge4_002127 CCOC(=O)c1cnc2n(C)nc(C3CC3)c2c1N4CCOCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 A16 compound treatment 0.143 0.165 0.39 0.045 0.0555 0.15 -0.416 -0.39584214235377 -0.815487326349516 -0.1591 -0.1737 3063690 Maybridge4_002128 Cc1cc(nc2c(Br)c(nn12)C(C)(C)C)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 A17 compound treatment -0.217 -0.195 -0.46 -0.05 -0.0395 -0.11 -0.138 -0.11784214235377 -0.242770446390446 -0.4681 -0.8816 1574781 Maybridge4_002129 COc1c(Cl)scc1NC(=O)N(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 A18 compound treatment 0.588 0.61 1.43 0.222 0.233 0.64 0.304 0.32415785764623 0.667808190091241 1.5825 0.9275 3063692 Maybridge4_002130 CSC(=C(C#N)C(=O)c1cccc(c1)C(F)(F)F)SC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 A19 compound treatment -0.05 -0.0283 -0.07 -0.087 -0.0765 -0.21 -0.379 -0.35884214235377 -0.739262417865755 -0.5866 -0.7604 3178240 Maybridge4_002131 Clc1ccccc1C(=O)C(=C2SCCCS2)C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 A20 compound treatment 0.545 0.567 1.33 0.783 0.794 2.18 0.719 0.73915785764623 1.5227632447064 2.9077 0.9774 1150123 Maybridge4_002132 CC(C)CC(NC(=O)Cc1ccsc1)C(=O)NN 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 A21 compound treatment 0.125 0.147 0.34 0.318 0.329 0.9 0.893 0.91315785764623 1.88122632784625 1.8065 0.8542 3063728 Maybridge4_002133 COc1cccc(c1)c2nc(N)nc(SC)c2C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 A22 compound treatment -0.25 -0.228 -0.54 -0.111 -0.1 -0.28 -0.357 -0.33684214235377 -0.693939499307843 -0.8701 -0.9459 3178241 Maybridge4_002134 Fc1ccc(N/C=C(\C#N)/S(=O)(=O)Cc2ccco2)cc1Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 A23 mock treatment -0.071 -0.0493 -0.12 0.286 0.297 0.81 -0.061 -0.0408421423537703 -0.0841402314377537 0.3548 0.4289 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 A24 mock treatment 0.0 0.0217 0.05 0.091 0.102 0.28 0.167 0.18715785764623 0.385570015435153 0.4131 0.8631 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 B01 compound treatment 0.194 0.216 0.51 -0.227 -0.216 -0.59 0.12 0.14015785764623 0.288743780334159 0.1162 0.1395 3178242 Maybridge4_002135 FC(F)(F)c1cc(CN/C=C(\C#N)/S(=O)(=O)Cc2ccco2)cc(c1)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 B02 compound treatment 0.125 0.147 0.34 0.043 0.0535 0.15 -0.296 -0.27584214235377 -0.568271406942723 -0.044 -0.0646 3063731 Maybridge4_002136 COC(=O)c1ccc2C(=O)/C(=C/Nc3ccc(Cl)cc3)/S(=O)(=O)N(C)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 B03 compound treatment 0.64 0.662 1.56 0.818 0.829 2.28 0.357 0.37715785764623 0.776995221162575 2.6617 0.929 3178243 Maybridge4_002137 CSc1sc(/C(=N\O)/C)c2CC(C)(C)C/C(=N/O)/c12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 B04 compound treatment 0.038 0.0597 0.14 0.217 0.228 0.63 -0.038 -0.0178421423537703 -0.0367571802181184 0.4208 0.6556 3063732 Maybridge4_002138 COC(=O)c1sc(SC)c(c1C)c2ccon2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 B05 compound treatment 0.458 0.48 1.13 0.476 0.487 1.34 0.6 0.62015785764623 1.27760745796133 2.1609 0.9975 3178244 Maybridge4_002139 Clc1ccc(Sc2ccccc2CN/C(=C(\N=C\c3cccs3)/C#N)/C#N)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 B06 compound treatment -0.474 -0.452 -1.06 -0.4 -0.389 -1.07 -0.444 -0.42384214235377 -0.873171040877768 -1.7363 -0.9959 3063733 Maybridge4_002140 CN(C)/C=C/C(=O)c1ccc2OC(C)(C)CCc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 B07 compound treatment 0.364 0.386 0.91 0.4 0.411 1.13 0.37 0.39015785764623 0.803776945764978 1.6391 0.9899 1330787 Maybridge4_002141 Clc1ccc(cc1)C(=O)N(CCS(=O)(=O)c2ccc(Cl)cc2)Cc3cccs3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 B08 compound treatment -0.043 -0.0213 -0.05 0.727 0.738 2.03 -0.1 -0.0798421423537703 -0.164485405244961 1.0461 0.5143 3063734 Maybridge4_002142 Clc1ccc(cc1)S(=O)(=O)C(=C2SCCCCS2)C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 B09 compound treatment 0.13 0.152 0.36 0.13 0.141 0.39 0.353 0.37315785764623 0.768754690515682 0.8728 0.9371 1191188 Maybridge4_002143 CSc1scc2CCc3cn(nc3-c12)C(=O)c4ccc(Cl)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 B10 compound treatment 1.091 1.11 2.51 0.571 0.582 1.6 0.903 0.92315785764623 1.90182765446348 3.4686 0.9826 1483249 Maybridge4_002144 CC1(C)CCc2cc(ccc2O1)c3ccn(n3)S(=O)(=O)c4ccc(Cl)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 B11 compound treatment -0.348 -0.326 -0.77 -0.286 -0.275 -0.76 -0.683 -0.66284214235377 -1.36554274702963 -1.6686 -0.9591 3178245 Maybridge4_002145 Cc1csc2sc(C(=O)c3ccc(Cl)cc3)c(C)c12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 B12 compound treatment -0.286 -0.264 -0.62 -0.455 -0.444 -1.22 -0.284 -0.26384214235377 -0.543549815002044 -1.3779 -0.9346 3063735 Maybridge4_002146 FC(F)(F)c1cc(n2ncc(C(=O)NC(=S)Nc3ccccc3Cl)c2n1)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 B13 compound treatment 0.533 0.555 1.3 0.273 0.284 0.78 0.2 0.22015785764623 0.453554393272021 1.465 0.9237 1629969 Maybridge4_002147 CCOC(=O)c1sc(SC)c-2c1CCc3cnc(SC)nc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 B14 compound treatment 0.16 0.182 0.43 0.409 0.42 1.15 0.724 0.74415785764623 1.53306390801502 1.7974 0.9146 3178246 Maybridge4_002148 CC(C)CSc1nnc(CSCc2nc(cs2)c3ccc(Cl)cc3)n1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 B15 compound treatment 0.75 0.772 1.82 1.182 1.19 3.01 0.233 0.25315785764623 0.521538771108889 3.0895 0.8685 1122221 Maybridge4_002149 Clc1ccc(cc1)C2CC(=CC(=S)S2)N3CCCCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 B16 compound treatment 1.333 1.35 2.75 1.208 1.22 3.05 0.967 0.98715785764623 2.03367614481377 4.52 0.987 3063769 Maybridge4_002150 NNC(=O)c1ccc(CSc2ccc(cn2)C(F)(F)F)o1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 B17 compound treatment -0.087 -0.0653 -0.15 -0.077 -0.0665 -0.18 -0.1 -0.0798421423537703 -0.164485405244961 -0.2891 -0.9975 3178247 Maybridge4_002151 COC(=O)C1=C(CSC1)Nc2ccc(OC(=O)Nc3ccc(OC(F)(F)F)cc3)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 B18 compound treatment 0.773 0.795 1.87 0.864 0.875 2.4 0.469 0.48915785764623 1.00773007927558 3.0485 0.9506 3063773 Maybridge4_002152 CC(C)(C)SC(=O)c1cccnc1SCCS(=O)(=O)c2cccc(c2)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 B19 compound treatment 0.5 0.522 1.23 0.65 0.661 1.82 0.607 0.62715785764623 1.29202838659339 2.5024 0.9838 3178248 Maybridge4_002153 Cc1csc2sc(/C=N/Cc3cccs3)c(C)c12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 B20 compound treatment 0.087 0.109 0.26 0.318 0.329 0.9 0.029 0.0491578576462297 0.101271708117341 0.7272 0.7706 1206852 Maybridge4_002154 CCOC(=O)c1cnc2n(C)nc(C)c2c1Sc3nnc(SC)s3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 B21 compound treatment 0.042 0.0637 0.15 -0.043 -0.0325 -0.09 0.289 0.30915785764623 0.636906200165392 0.4027 0.6098 3178249 Maybridge4_002155 CS(=O)(=O)c1sc(C(=O)NC(=S)Nc2ccc(OC(F)(F)F)cc2)c3CCC=Cc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 B22 compound treatment 1.0 1.02 2.4 0.727 0.738 2.03 1.105 1.12515785764623 2.20696873890125 3.8318 0.9976 3178341 Maybridge4_002156 CCOC(=O)CC1Sc2ccccc2N=C1SCC(=O)Nc3cccc(c3)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 B23 mock treatment 0.043 0.0647 0.15 -0.095 -0.0845 -0.23 0.109 0.12915785764623 0.266082321055203 0.1075 0.2795 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 B24 mock treatment -0.067 -0.0453 -0.11 -0.083 -0.0725 -0.2 -0.214 -0.19384214235377 -0.399340528681415 -0.4071 -0.8873 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 C01 compound treatment 0.289 0.311 0.73 0.24 0.251 0.69 0.552 0.57215785764623 1.17872109019861 1.4999 0.9687 3063777 Maybridge4_002157 CCN(CC)C(=S)NC(=S)c1ccc(C)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 C02 compound treatment 0.179 0.201 0.47 0.6 0.611 1.68 0.34 0.36015785764623 0.741972965913279 1.6695 0.8814 3178342 Maybridge4_002158 COC(=O)c1ccccc1S(=O)(=O)/C(=C/Nc2nc(C)cc(C)n2)/C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 C03 compound treatment 0.28 0.302 0.71 0.455 0.466 1.28 -0.164 -0.14384214235377 -0.296333895595251 0.9772 0.6547 1199477 Maybridge4_002159 CN(C1CCS(=O)(=O)C1)C(=O)COc2ccc(Oc3ccccc3)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 C04 compound treatment 0.25 0.272 0.64 0.5 0.511 1.4 0.233 0.25315785764623 0.521538771108889 1.48 0.9094 3178343 Maybridge4_002160 CSc1c(C#N)c(nn1C(=O)C(C)(C)C)c2cccs2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 C05 compound treatment 0.417 0.439 1.03 0.429 0.44 1.21 0.306 0.32615785764623 0.671928455414688 1.681 0.9746 3063778 Maybridge4_002161 CS/C(=N/C(=N)Nc1ccc(Cl)cc1)/N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 C06 compound treatment -0.455 -0.433 -1.02 -0.148 -0.137 -0.38 0.129 0.14915785764623 0.307284974289669 -0.6292 -0.557 3178344 Maybridge4_002162 Cc1c(csc1C(=O)Nc2ccc(F)cc2F)S(=O)(=O)c3ccc(Cl)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 C07 compound treatment 0.567 0.589 1.38 0.227 0.238 0.65 0.414 0.43415785764623 0.894422782880802 1.6927 0.9547 1368486 Maybridge4_002163 OC(=O)c1ccccc1SCC(=O)c2ccc(Cl)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 C08 compound treatment 0.52 0.542 1.27 0.462 0.473 1.3 0.273 0.29315785764623 0.60394407757782 1.834 0.9568 3178345 Maybridge4_002164 CNC(=S)Nc1cscc1S(=O)(=O)c2ccc(Cl)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 C09 compound treatment 2.08 2.1 3.27 1.478 1.49 3.33 1.633 1.65315785764623 2.61850097943818 5.3259 0.9945 3063810 Maybridge4_002165 Clc1cccc(NC(=S)NC(C#N)c2ccccc2)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 C10 compound treatment -0.926 -0.904 -2.13 -0.538 -0.527 -1.45 -0.865 -0.84484214235377 -1.74048689146327 -3.0699 -0.9879 3178346 Maybridge4_002166 CN(C)/C=C/C(=O)c1cnc2cc(C)nn2c1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 C11 compound treatment 0.28 0.302 0.71 0.348 0.359 0.99 0.194 0.21415785764623 0.441193597301681 1.2332 0.9546 1175106 Maybridge4_002167 Cc1c(nnc2cc(nn12)c3ccccc3)C(=O)N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 C12 compound treatment -0.242 -0.22 -0.52 -0.143 -0.132 -0.36 0.065 0.0851578576462297 0.175436483939379 -0.4081 -0.621 3178347 Maybridge4_002168 COC(=O)c1scc(c1n2cccc2)S(=O)(=O)C(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 C13 compound treatment 0.553 0.575 1.35 0.0 0.0105 0.03 0.263 0.28315785764623 0.583342750960587 1.134 0.7701 1474680 Maybridge4_002169 NC1=C(C#N)C(C(=C(O1)C2CC2)C#N)c3ccccc3Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 C14 compound treatment 0.107 0.129 0.3 0.083 0.0935 0.26 0.412 0.43215785764623 0.890302517557355 0.8372 0.8588 1123050 Maybridge4_002170 CC(C)S(=O)(=O)c1cscc1NC(=O)Nc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 C15 compound treatment -0.346 -0.324 -0.76 -0.375 -0.364 -1.0 -0.237 -0.21684214235377 -0.44672357990105 -1.2766 -0.9556 1443948 Maybridge4_002171 O=c1c2CSCc2[nH]c3cc(nn13)c4ccco4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 C16 compound treatment 0.28 0.302 0.71 0.682 0.693 1.9 0.552 0.57215785764623 1.17872109019861 2.1889 0.9322 3063812 Maybridge4_002172 CC(C)S(=O)(=O)c1csc(NC(=O)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)c1Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 C17 compound treatment -0.043 -0.0213 -0.05 -0.238 -0.227 -0.62 -0.026 -0.0058421423537703 -0.0120355882774391 -0.3968 -0.6327 1153510 Maybridge4_002173 COc1c(Cl)scc1NC(=O)N2CC(C)OC(C)C2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 C18 compound treatment 0.219 0.241 0.57 0.077 0.0875 0.24 0.32 0.34015785764623 0.700770312678814 0.8703 0.9334 3063813 Maybridge4_002174 CS(=O)(=O)c1scc(c1C#N)c2cccs2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 C19 compound treatment 1.029 1.05 2.44 0.391 0.402 1.1 0.226 0.24615785764623 0.507117842476826 2.3372 0.8582 3178348 Maybridge4_002175 CC(C)(C)c1ccc(cc1)c2n[nH]c(c2C#N)S(=O)(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 C20 compound treatment 0.063 0.0847 0.2 0.692 0.703 1.93 0.081 0.10115785764623 0.208398606526951 1.3498 0.6916 3178349 Maybridge4_002176 Cn1nc(cc1C(F)(F)F)c2ccc(s2)C(=O)Nc3ccc(Cl)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 C21 compound treatment 0.125 0.147 0.34 0.0 0.0105 0.03 0.05 0.0701578576462297 0.14453449401353 0.2994 0.7979 3063814 Maybridge4_002177 COC(=O)c1sc(SC)c(C#N)c1c2ccco2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 C22 compound treatment -0.03 -0.00835 -0.02 0.133 0.144 0.39 0.0 0.0201578576462297 0.0415278609273661 0.2404 0.6053 3178350 Maybridge4_002178 CCN(CCS(=O)(=O)c1ccc(C)cc1)C(=O)c2ccc(s2)c3cc(nn3C)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 C23 mock treatment -0.036 -0.0143 -0.03 0.083 0.0935 0.26 -0.364 -0.34384214235377 -0.708360427939906 -0.2801 -0.3713 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 C24 mock treatment -0.116 -0.0943 -0.22 0.167 0.178 0.49 -0.125 -0.10484214235377 -0.215988721788043 0.0288 0.0499 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 D01 compound treatment -0.214 -0.192 -0.45 0.037 0.0475 0.13 -0.48 -0.45984214235377 -0.947335816699806 -0.7328 -0.6926 3063815 Maybridge4_002179 Nc1nc(ncc1S(=O)(=O)Cc2ccco2)c3ccncc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 D02 compound treatment 0.269 0.291 0.68 0.2 0.211 0.58 0.108 0.12815785764623 0.26402218839348 0.8812 0.9437 3063818 Maybridge4_002180 CC(C)(C)S(=O)(=O)c1cnc(nc1N)c2cnccn2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 D03 compound treatment 0.087 0.109 0.26 0.16 0.171 0.47 0.161 0.18115785764623 0.373209219464813 0.6336 0.9728 3178351 Maybridge4_002181 Cc1csc2sc(COC(=O)Nc3ccccc3)c(C)c12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 D04 compound treatment 0.462 0.484 1.14 1.381 1.39 3.24 1.269 1.28915785764623 2.35345812032022 3.8839 0.9337 3178352 Maybridge4_002182 CSc1sc(C(=O)NN)c2CCCC3(SCCS3)c12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 D05 compound treatment 0.273 0.295 0.69 0.154 0.165 0.45 0.75 0.77015785764623 1.58662735721982 1.5773 0.8814 3063851 Maybridge4_002183 CCOC(=O)c1sc(c2/C(=N\O)/CC(C)(C)Cc12)S(=O)(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 D06 compound treatment 0.333 0.355 0.83 0.083 0.0935 0.26 0.0 0.0201578576462297 0.0415278609273661 0.6541 0.7484 3178353 Maybridge4_002184 Cc1ccc(cc1)S(=O)(=O)CCSc2sc(C#N)c3CC(C)(C)CC(=O)c23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 D07 compound treatment 0.808 0.83 1.95 0.52 0.531 1.46 0.615 0.63515785764623 1.30850944788718 2.724 0.9851 1145089 Maybridge4_002185 CSc1sc(C(=O)O)c-2c1S(=O)(=O)N(C)c3ccccc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 D08 compound treatment 0.172 0.194 0.46 0.038 0.0485 0.13 0.357 0.37715785764623 0.776995221162575 0.7886 0.8661 3178354 Maybridge4_002186 FC(F)(F)c1cccc(c1)C(=O)C(=C2SCCCCS2)C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 D09 compound treatment 0.462 0.484 1.14 0.391 0.402 1.1 -0.029 -0.0088421423537703 -0.0182159862626089 1.2834 0.8097 3063853 Maybridge4_002187 Cn1nc(cc1C(F)(F)F)c2ccc(s2)S(=O)(=O)NCc3cccs3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 D10 compound treatment 0.615 0.637 1.5 0.75 0.761 2.09 1.031 1.05115785764623 2.13379326857993 3.3032 0.9886 3178355 Maybridge4_002188 CC1(C)CCc2cc(ccc2O1)c3ccn(n3)S(=O)(=O)c4cccc(c4)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 D11 compound treatment 0.294 0.316 0.74 0.375 0.386 1.06 0.341 0.36115785764623 0.744033098575003 1.4699 0.9849 3063854 Maybridge4_002189 CSc1sc(cc1S(=O)(=O)C(C)C)C(=O)Sc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 D12 compound treatment 0.932 0.954 2.24 0.639 0.65 1.78 1.295 1.31515785764623 2.37491836251434 3.6968 0.993 3178356 Maybridge4_002190 CC1(C)CCc2cc(ccc2O1)c3ccnc(S)n3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 D13 compound treatment 0.767 0.789 1.86 0.5 0.511 1.4 0.25 0.27015785764623 0.556561026358185 2.2024 0.9209 3063856 Maybridge4_002191 Cc1c(Br)sc2sc(c(C)c12)c3nn(C)cc3Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 D14 compound treatment 0.148 0.17 0.4 -0.345 -0.334 -0.92 -0.167 -0.14684214235377 -0.302514293580421 -0.4748 -0.4537 3178357 Maybridge4_002192 CSc1sc(Cl)c2CC(C)(C)C/C(=N/O)/c12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 D15 compound treatment 0.348 0.37 0.87 0.364 0.375 1.03 0.216 0.23615785764623 0.486516515859593 1.3771 0.9614 3178358 Maybridge4_002193 CC(C)NC(=O)CSc1nccc(n1)c2sc3sc(Br)c(C)c3c2C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 D16 compound treatment 0.667 0.689 1.62 0.391 0.402 1.1 0.3 0.32015785764623 0.659567659444348 1.9531 0.9444 3063857 Maybridge4_002194 Sc1nccc(n1)c2ccc3OCCc3c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 D17 compound treatment 1.091 1.11 2.51 0.167 0.178 0.49 0.393 0.41315785764623 0.851159996984613 2.2211 0.8247 3063858 Maybridge4_002195 COc1ccc(CSc2nnc(CSc3cccs3)n2C)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 D18 compound treatment 0.208 0.23 0.54 0.13 0.141 0.39 -0.054 -0.0338421423537703 -0.0697193028056908 0.4946 0.7407 3178359 Maybridge4_002196 CS(=O)(=NS(=O)(=O)c1cccc2nsnc12)c3ccc(Cl)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 D19 compound treatment 0.323 0.345 0.81 0.276 0.287 0.79 0.278 0.29815785764623 0.614244740886436 1.2773 0.993 3178360 Maybridge4_002197 Cc1cc2ncc(c(C)n2n1)c3ccnc(SCCS(=O)(=O)c4ccccc4)n3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 D20 compound treatment 1.094 1.12 2.51 1.185 1.2 3.02 1.25 1.27015785764623 2.33748938448465 4.542 0.994 3063859 Maybridge4_002198 CC(C)C1Oc2c(cccc2N(CC(=O)O)C1=S)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 D21 compound treatment 0.037 0.0587 0.14 0.28 0.291 0.8 -0.099 -0.0788421423537703 -0.162425272583238 0.4468 0.5407 3178361 Maybridge4_002199 CSc1nc(nc(c1C#N)c2ccc(OC(F)(F)F)cc2)c3cccnc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 D22 compound treatment 0.037 0.0587 0.14 0.042 0.0525 0.14 -0.083 -0.0628421423537703 -0.129463149995666 0.0883 0.3709 1139728 Maybridge4_002200 CCOC(=O)CC1Sc2ccccc2N=C1SCCS(=O)(=O)c3ccc(Cl)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 D23 mock treatment 0.25 0.272 0.64 0.0 0.0105 0.03 -0.116 -0.0958421423537703 -0.197447527832534 0.2717 0.4058 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 D24 mock treatment -0.159 -0.137 -0.32 -0.026 -0.0155 -0.04 0.023 0.0431578576462297 0.0889109121470014 -0.1597 -0.4729 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 E01 compound treatment 0.188 0.21 0.49 0.045 0.0555 0.15 0.242 0.26215785764623 0.540079965064398 0.6847 0.9164 1149948 Maybridge4_002201 Clc1ccc(cc1)N2CCN(CC2)C3=Cc4ccccc4C3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 E02 compound treatment 0.36 0.382 0.9 0.333 0.344 0.94 0.412 0.43215785764623 0.890302517557355 1.5774 0.9997 3178362 Maybridge4_002202 COC(=O)c1ccccc1S(=O)(=O)/C(=C/Nc2nc(SC)nc(n2)C3CC3)/C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 E03 compound treatment 0.423 0.445 1.05 0.455 0.466 1.28 0.25 0.27015785764623 0.556561026358185 1.6638 0.9542 3063320 Maybridge4_002203 CSc1nc(N)n(n1)c2cc(Cl)cc(Cl)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 E04 compound treatment 0.31 0.332 0.78 0.0 0.0105 0.03 -0.424 -0.40384214235377 -0.831968387643302 -0.0132 -0.0115 3178363 Maybridge4_002204 CSc1n[nH]c(NC(=O)c2ccccc2Cl)c1S(=O)(=O)c3ccc(Cl)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 E05 compound treatment 0.042 0.0637 0.15 -0.095 -0.0845 -0.23 0.333 0.35315785764623 0.727552037281216 0.3725 0.4787 1032087 Maybridge4_002205 Oc1ccnc(SCc2ccc(Cl)cc2)n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 E06 compound treatment 0.421 0.443 1.04 0.25 0.261 0.72 0.208 0.22815785764623 0.470035454565807 1.2859 0.9538 3178364 Maybridge4_002206 CN1c2ccccc2C(=O)/C(=C\Nc3ncccn3)/S1(=O)=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 E07 compound treatment 0.227 0.249 0.58 0.217 0.228 0.63 0.5 0.52015785764623 1.071594191789 1.3174 0.9604 3063324 Maybridge4_002207 CCN(CCC#N)C(=S)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 E08 compound treatment 1.125 1.15 2.55 1.364 1.37 3.22 1.375 1.39515785764623 2.43825499903361 4.7352 0.9921 1520456 Maybridge4_002208 CCOC(=O)NS(=O)(=O)c1ccccc1Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 E09 compound treatment -0.043 -0.0213 -0.05 0.05 0.0605 0.17 0.286 0.30615785764623 0.630725802180222 0.4312 0.6591 1248613 Maybridge4_002209 O=c1cc([nH]c2cc(nn12)c3ccccc3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 E10 compound treatment 1.136 1.16 2.56 0.8 0.811 2.23 1.032 1.05215785764623 2.13481476996367 3.9946 0.9969 3178365 Maybridge4_002210 Cc1cccc(c1)c2n[nH]c(c2C#N)S(=O)(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 E11 compound treatment 0.227 0.249 0.58 0.2 0.211 0.58 -0.031 -0.0108421423537703 -0.0223362515860555 0.6588 0.8005 1374930 Maybridge4_002211 COc1cccc(c1)c2c(nnc3cc(nn23)c4ccccc4)C(=O)N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 E12 compound treatment 0.727 0.749 1.76 0.565 0.576 1.58 1.444 1.46415785764623 2.48984119985933 3.3674 0.9802 1289071 Maybridge4_002212 Clc1ccc(cc1)S(=O)(=O)CCSc2ccccc2NC(=O)c3ccccc3Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 E13 compound treatment 0.226 0.248 0.58 0.273 0.284 0.78 0.515 0.53515785764623 1.10249618171485 1.4227 0.9676 1391332 Maybridge4_002213 COc1ccc(cc1)C2C(=C(N)OC(=C2C#N)C3CC3)C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 E14 compound treatment 0.36 0.382 0.9 0.417 0.428 1.17 0.656 0.67615785764623 1.39297488701783 2.0009 0.985 3063326 Maybridge4_002214 Cc1nccc(n1)c2cccc(NS(=O)(=O)c3ccccc3C(F)(F)F)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 E15 compound treatment 0.115 0.137 0.32 0.1 0.111 0.3 0.357 0.37715785764623 0.776995221162575 0.8096 0.9055 3178456 Maybridge4_002215 Cn1nc(cc1N)C(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 E16 compound treatment -0.111 -0.0893 -0.21 0.05 0.0605 0.17 -0.214 -0.19384214235377 -0.399340528681415 -0.2559 -0.532 1540260 Maybridge4_002216 CC(C)S(=O)(=O)c1csc(NC(=O)N2CCCCC2)c1Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 E17 compound treatment 0.087 0.109 0.26 0.045 0.0555 0.15 0.276 0.29615785764623 0.61012447556299 0.5879 0.8661 1698879 Maybridge4_002217 Nc1nc(ncc1S(=O)(=O)c2ccc(Cl)cc2)N3CCOCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 E18 compound treatment 0.625 0.647 1.52 0.55 0.561 1.54 0.731 0.75115785764623 1.54748483664708 2.661 1.0 1598720 Maybridge4_002218 Clc1ccc(cc1)c2csc(S(=O)C3CCCCC3)c2C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 E19 compound treatment 0.364 0.386 0.91 0.048 0.0585 0.16 0.6 0.62015785764623 1.27760745796133 1.3543 0.8598 1438402 Maybridge4_002219 O=C(c1ccccc1)c2cnc3ccccn3c2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 E20 compound treatment 0.182 0.204 0.48 0.25 0.261 0.72 0.071 0.0911578576462297 0.187797279909719 0.7984 0.9055 3178457 Maybridge4_002220 CN(C)c1scc(c1C#N)c2ccc(Cl)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 E21 compound treatment 0.167 0.189 0.44 0.25 0.261 0.72 -0.419 -0.39884214235377 -0.821667724334686 0.1952 0.1659 3178458 Maybridge4_002221 Cc1ccc(cc1)S(=O)(=O)/C(=C/Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)/C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 E22 compound treatment 0.125 0.147 0.34 0.05 0.0605 0.17 0.182 0.20215785764623 0.416472005361002 0.5357 0.9467 1367919 Maybridge4_002222 O=S(=O)(Cc1ccco1)Cc2nc(cs2)c3ccc(cc3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 E23 mock treatment 0.083 0.105 0.25 0.048 0.0585 0.16 -0.161 -0.14084214235377 -0.290153497610081 0.0675 0.1634 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 E24 mock treatment 0.0 0.0217 0.05 0.083 0.0935 0.26 -0.139 -0.11884214235377 -0.244830579052169 0.0365 0.1017 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 F01 compound treatment 0.379 0.401 0.94 0.565 0.576 1.58 0.48 0.50015785764623 1.03039153855454 2.0521 0.9727 3063357 Maybridge4_002223 CNC(=O)c1cc(C#N)c(SC)s1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 F02 compound treatment -0.04 -0.0183 -0.04 0.0 0.0105 0.03 0.094 0.11415785764623 0.235180331129354 0.1276 0.5297 3178459 Maybridge4_002224 CSc1scc2CCc3cnc(SCC(=O)c4ccc(Cl)cc4)nc3-c12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 F03 compound treatment 0.68 0.702 1.65 0.696 0.707 1.94 -0.033 -0.0128421423537703 -0.026456516909502 2.0586 0.8078 3063358 Maybridge4_002225 Cc1csc2sc(C(=O)Oc3ccc(Cl)cc3)c(C)c12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 F04 compound treatment 0.0 0.0217 0.05 0.261 0.272 0.75 0.407 0.42715785764623 0.880001854248739 0.9683 0.8384 3178460 Maybridge4_002226 Nc1nc(ncc1S(=O)(=O)c2ccc(cn2)C(F)(F)F)N3CCCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 F05 compound treatment 2.0 2.02 3.23 1.808 1.82 3.61 1.929 1.94915785764623 2.78955962877173 5.5613 0.9945 3063359 Maybridge4_002227 CSc1sc(cc1c2nc(C)cs2)C(=O)NN 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 F06 compound treatment 0.55 0.572 1.34 0.85 0.861 2.36 0.259 0.27915785764623 0.575102220313694 2.4736 0.8897 3178461 Maybridge4_002228 CC(C)S(=O)(=O)c1cscc1NC(=O)c2ccc(s2)c3cc(nn3C)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 F07 compound treatment 0.182 0.204 0.48 0.143 0.154 0.42 0.094 0.11415785764623 0.235180331129354 0.656 0.9642 1693988 Maybridge4_002229 CS(=O)(=O)c1sc(C(=O)Nc2ccccc2Cl)c3CCC=Cc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 F08 compound treatment -0.818 -0.796 -1.87 -0.409 -0.398 -1.09 -0.588 -0.56784214235377 -1.16983014416592 -2.3891 -0.9692 3178462 Maybridge4_002230 CSc1sc(c2ccon2)c(c1C#N)c3ccco3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 F09 compound treatment 0.36 0.382 0.9 0.458 0.469 1.29 0.067 0.0871578576462297 0.179556749262825 1.3653 0.8642 3178463 Maybridge4_002231 CC1(C)CC(=O)C=C(SCC(=O)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)S1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 F10 compound treatment 0.739 0.761 1.79 0.952 0.963 2.64 0.978 0.99815785764623 2.05633760409273 3.7473 0.9866 3063360 Maybridge4_002232 FC(F)(F)c1ccc(nc1)S(=O)(=O)Cc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 F11 compound treatment 0.364 0.386 0.91 0.0 0.0105 0.03 0.089 0.10915785764623 0.224879667820737 0.6704 0.7169 3178464 Maybridge4_002233 CS(=O)(=NS(=O)(=O)c1ccc(s1)c2ccccn2)c3ccc(Cl)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 F12 compound treatment 0.074 0.0957 0.23 0.0 0.0105 0.03 -0.14 -0.11984214235377 -0.246890711713892 0.0041 0.0122 3063362 Maybridge4_002234 C/S(=N\C(=O)Nc1ccc(Cl)cc1)/c2sc(Cl)c3CCCC(=O)c23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 F13 compound treatment 0.265 0.287 0.67 0.318 0.329 0.9 0.12 0.14015785764623 0.288743780334159 1.0772 0.9261 3178465 Maybridge4_002235 CS(=O)(=NC(=S)NC(=O)Oc1ccccc1)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 F14 compound treatment 0.08 0.102 0.24 0.522 0.533 1.46 0.194 0.21415785764623 0.441193597301681 1.2376 0.8 3063392 Maybridge4_002236 FC(F)(F)c1cnc(N2CCS(=NC(=O)c3ccccc3)CC2)c(Cl)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 F15 compound treatment 0.4 0.422 0.99 0.962 0.973 2.67 0.786 0.80615785764623 1.66079213304186 3.0744 0.9319 3178466 Maybridge4_002237 Cc1c(Br)sc2sc(c(C)c12)c3ccnc(SCC(=O)NCC=C)n3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 F16 compound treatment 0.148 0.17 0.4 0.391 0.402 1.1 0.414 0.43415785764623 0.894422782880802 1.3838 0.938 1201268 Maybridge4_002238 C(Sc1nccc(n1)c2ccc3OCCc3c2)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 F17 compound treatment 0.0 0.0217 0.05 -0.13 -0.119 -0.33 0.214 0.23415785764623 0.482396250536147 0.1184 0.2022 1378146 Maybridge4_002239 CS(=O)(=O)c1sc(NC(=O)Nc2ccc(Cl)cc2)c3CCC=Cc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 F18 compound treatment 0.174 0.196 0.46 0.2 0.211 0.58 0.1 0.12015785764623 0.247541127099694 0.7427 0.9526 1406686 Maybridge4_002240 Cc1nn(Cc2cccc(c2)C(=O)NC(=O)Nc3ccc(Cl)cc3)c(C)c1Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 F19 compound treatment 0.261 0.283 0.66 0.182 0.193 0.53 -0.03 -0.0098421423537703 -0.0202761189243322 0.6776 0.7973 1721379 Maybridge4_002241 O=S(=O)(N1CCCCC1)c2ccc(s2)S(=O)(=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 F20 compound treatment 0.545 0.567 1.33 0.905 0.916 2.52 0.25 0.27015785764623 0.556561026358185 2.5434 0.8767 3063394 Maybridge4_002242 CN(C)/C=C\1/C(=O)c2sccc2N(C)S1(=O)=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 F21 compound treatment 0.12 0.142 0.33 0.033 0.0435 0.12 1.366 1.38615785764623 2.43132467286861 1.6652 0.6777 3178467 Maybridge4_002243 CSc1sc(c(C)c1c2ccnc(S)n2)c3nc(C)cs3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 F22 compound treatment 0.952 0.974 2.29 0.5 0.511 1.4 -0.071 -0.0508421423537703 -0.104741558054986 2.0719 0.7708 1422989 Maybridge4_002244 Clc1ccc(OC(=O)c2csc(n2)C3COc4ccccc4O3)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 F23 mock treatment -0.174 -0.152 -0.36 -0.136 -0.125 -0.34 0.075 0.0951578576462297 0.196037810556612 -0.2928 -0.5477 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 F24 mock treatment -0.231 -0.209 -0.49 -0.12 -0.109 -0.3 -0.225 -0.20484214235377 -0.422001987960371 -0.7016 -0.9814 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 G01 compound treatment 0.8 0.822 1.93 0.235 0.246 0.67 0.5 0.52015785764623 1.071594191789 2.1242 0.9193 1651892 Maybridge4_002245 CCCCC1(Cc2ccccc2)C(=O)Nc3ccccc3C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 G02 compound treatment 0.422 0.444 1.04 0.423 0.434 1.19 -0.104 -0.0838421423537703 -0.172725935891855 1.1906 0.7473 3178468 Maybridge4_002246 CSc1nc(N/C=C(\C#N)/S(=O)(=O)c2ccccc2Cl)nc(n1)C3CC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 G03 compound treatment 0.5 0.522 1.23 0.8 0.811 2.23 0.014 0.0341578576462297 0.0703697181914919 2.035 0.8 3063398 Maybridge4_002247 CC(=N)NC(=S)Nc1ccc(Cl)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 G04 compound treatment 0.583 0.605 1.42 0.217 0.228 0.63 0.226 0.24615785764623 0.507117842476826 1.475 0.9025 3178469 Maybridge4_002248 CSc1n[nH]c(NC(=O)Nc2ccccc2)c1S(=O)(=O)c3ccc(Cl)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 G05 compound treatment 0.185 0.207 0.49 0.04 0.0505 0.14 0.536 0.55615785764623 1.14575896761104 1.0224 0.8164 3063400 Maybridge4_002249 CN(C)C(=O)Oc1ccnc(SCc2c(F)cccc2Cl)n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 G06 compound treatment 0.667 0.689 1.62 0.522 0.533 1.46 0.276 0.29615785764623 0.61012447556299 2.1324 0.9408 3178470 Maybridge4_002250 COc1ccc(cc1)c2n[nH]c(SC)c2C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 G07 compound treatment 0.361 0.383 0.9 -0.125 -0.114 -0.31 0.0 0.0201578576462297 0.0415278609273661 0.3621 0.3794 3063401 Maybridge4_002251 Cc1ccc(COc2ccc(I)cc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 G08 compound treatment 0.263 0.285 0.67 0.038 0.0485 0.13 0.278 0.29815785764623 0.614244740886436 0.8183 0.8909 3178471 Maybridge4_002252 CSc1sc(C(=O)Nc2cccc(Cl)c2)c(c1C#N)c3cccs3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 G09 compound treatment 0.44 0.462 1.09 0.409 0.42 1.15 0.158 0.17815785764623 0.367028821479643 1.5045 0.9254 1687124 Maybridge4_002253 CCN(CCS(=O)(=O)c1ccccc1)S(=O)(=O)c2ccc(C)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 G10 compound treatment 0.241 0.263 0.62 0.5 0.511 1.4 0.235 0.25515785764623 0.525659036432335 1.4702 0.9072 3178472 Maybridge4_002254 COC(=O)c1scc(c1N)S(=O)(=O)C(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 G11 compound treatment 0.32 0.342 0.8 0.28 0.291 0.8 0.605 0.62515785764623 1.28790812126995 1.6685 0.9728 1226475 Maybridge4_002255 NC(=O)c1nnc2cc(nn2c1N)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 G12 compound treatment 1.032 1.05 2.44 0.367 0.378 1.04 0.8 0.82015785764623 1.68963399030599 2.9839 0.9488 1452741 Maybridge4_002256 Clc1ccc(cc1)S(=O)(=O)CCSc2ccccc2NC(=O)Nc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 G13 compound treatment 0.923 0.945 2.22 0.2 0.211 0.58 0.214 0.23415785764623 0.482396250536147 1.8955 0.8078 3063431 Maybridge4_002257 Fc1cccc(Cl)c1CN/C(=C(\N=C\c2cccs2)/C#N)/C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 G14 compound treatment 0.222 0.244 0.57 0.125 0.136 0.37 0.469 0.48915785764623 1.00773007927558 1.1278 0.9262 3178473 Maybridge4_002258 Clc1cccc(Cl)c1CSc2cccs2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 G15 compound treatment 0.292 0.314 0.74 0.292 0.303 0.83 -0.019 0.0011578576462297 0.00238534035462384 0.9073 0.8163 3178474 Maybridge4_002259 COc1ccc(/C=C(\C#N)/S(=O)(=O)c2ccc(Cl)cc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 G16 compound treatment 0.0 0.0217 0.05 0.455 0.466 1.28 -0.047 -0.0268421423537703 -0.0552983741736279 0.736 0.5744 1133071 Maybridge4_002260 CNC(=O)Nc1ccccc1NC2=C(CSC2)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 G17 compound treatment 0.167 0.189 0.44 0.208 0.219 0.6 -0.061 -0.0408421423537703 -0.0841402314377537 0.5544 0.7377 3178475 Maybridge4_002261 CC1CN(CC(C)O1)/C=C(\C#N)/S(=O)(=O)c2ccc(Br)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 G18 compound treatment 0.323 0.345 0.81 0.174 0.185 0.51 0.065 0.0851578576462297 0.175436483939379 0.8622 0.8868 3063432 Maybridge4_002262 CS(=O)(=NS(=O)(=O)c1ccccc1C(F)(F)F)c2ccc(Cl)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 G19 compound treatment -0.079 -0.0573 -0.13 -0.083 -0.0725 -0.2 0.0 0.0201578576462297 0.0415278609273661 -0.1689 -0.6919 1259331 Maybridge4_002263 COCc1cc(O)nc2n(C)nc(c3cccs3)c12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 G20 compound treatment 0.351 0.373 0.88 0.333 0.344 0.94 0.105 0.12515785764623 0.25784179040831 1.2 0.9134 3063433 Maybridge4_002264 CS/C(=C(/C#N)\S(=O)(=O)C(C)C)/N1CCCC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 G21 compound treatment 3.192 3.21 3.74 1.217 1.23 3.06 1.109 1.12915785764623 2.21078959718239 5.1977 0.9791 3178476 Maybridge4_002265 CSc1c(C#N)c(nn1CC(=O)NN)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 G22 compound treatment 0.52 0.542 1.27 0.333 0.344 0.94 0.531 0.55115785764623 1.13545830430242 1.9362 0.9927 3063434 Maybridge4_002266 Cc1onc(c1C(=O)N=S(=O)(C)C)c2c(Cl)cccc2Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 G23 mock treatment 0.192 0.214 0.5 0.375 0.386 1.06 0.054 0.0741578576462297 0.152775024660423 0.99 0.8372 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 G24 mock treatment -0.212 -0.19 -0.45 -0.12 -0.109 -0.3 0.167 0.18715785764623 0.385570015435153 -0.2096 -0.3161 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 H01 compound treatment 0.036 0.0577 0.14 -0.182 -0.171 -0.47 0.091 0.11115785764623 0.228999933144184 -0.0615 -0.1136 3178477 Maybridge4_002267 CCOC(=O)c1sc(SCc2ccccc2)c(c1n3cccc3)S(=O)(=O)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 H02 compound treatment -0.154 -0.132 -0.31 -0.357 -0.346 -0.95 -0.091 -0.0708421423537703 -0.145944211289452 -0.8136 -0.8039 1259984 Maybridge4_002268 CSc1scc2CCc3cnc(SCC(=O)C(C)(C)C)nc3-c12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 H03 compound treatment 0.923 0.945 2.22 0.958 0.969 2.66 -0.089 -0.0688421423537703 -0.141823945966005 2.7376 0.7889 3063436 Maybridge4_002269 CSc1sc(cc1S(=O)(=O)C(C)C)C(=O)NN 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 H04 compound treatment 0.375 0.397 0.93 0.833 0.844 2.32 0.345 0.36515785764623 0.752273629221896 2.3113 0.8857 3178558 Maybridge4_002270 COC(=O)c1sc(SCCOC(=O)c2ccccc2Cl)c3C(=O)CC(C)(C)Cc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 H05 compound treatment 0.391 0.413 0.97 0.038 0.0485 0.13 0.065 0.0851578576462297 0.175436483939379 0.7388 0.7421 3063438 Maybridge4_002271 CSc1sc(C#N)c(C)c1c2ccn(n2)C(=O)c3ccc(Cl)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 H06 compound treatment 0.038 0.0597 0.14 0.08 0.0905 0.25 0.027 0.0471578576462297 0.0971514427938945 0.2808 0.9305 3178559 Maybridge4_002272 CSc1sc(C(=O)/C=C/N(C)C)c(c1C#N)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 H07 compound treatment 0.065 0.0867 0.2 0.172 0.183 0.5 0.323 0.34315785764623 0.706950710663984 0.8154 0.9158 1222048 Maybridge4_002273 CS(=O)c1sc(C(=O)OCc2ccccc2)c3CC(C)(C)CC(=O)c13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 H08 compound treatment 0.088 0.11 0.26 0.375 0.386 1.06 0.229 0.24915785764623 0.513298240461996 1.0569 0.877 3178560 Maybridge4_002274 CSc1sc(c2cc[nH]n2)c(c1C#N)c3ccco3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 H09 compound treatment 0.206 0.228 0.54 0.484 0.495 1.36 0.011 0.0311578576462297 0.0641893202063221 1.1308 0.7735 3178561 Maybridge4_002275 CC1(C)CC(=O)C=C(SCc2c(Cl)cccc2Cl)S1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 H10 compound treatment 0.875 0.897 2.11 0.815 0.826 2.27 0.732 0.75215785764623 1.5495449693088 3.4221 0.988 1307156 Maybridge4_002276 CC1(C)CCc2cc(ccc2O1)c3ccn(n3)C(=O)c4ccc(Cl)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 H11 compound treatment 0.353 0.375 0.88 0.296 0.307 0.84 0.316 0.33615785764623 0.692529782031921 1.395 0.9949 3063440 Maybridge4_002277 CSc1nnc(c2ccc(s2)S(=O)(=O)n3nc(C)cc3C)n1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 H12 compound treatment 0.191 0.213 0.5 0.324 0.335 0.92 0.255 0.27515785764623 0.566861689666801 1.1468 0.9636 3178562 Maybridge4_002278 CCSc1nccc(n1)c2ccc3OC(C)(C)CCc3c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 H13 compound treatment 0.241 0.263 0.62 0.129 0.14 0.38 0.032 0.0521578576462297 0.107452106102511 0.6401 0.8709 3063442 Maybridge4_002279 Cc1csc2sc(c(C)c12)c3ccnc(SCc4ccccc4)n3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 H14 compound treatment 0.192 0.214 0.5 -0.25 -0.239 -0.66 -0.5 -0.47984214235377 -0.988538469934271 -0.6604 -0.5122 3178563 Maybridge4_002280 CCOC(=O)c1sc(/S(=N/C(=O)Nc2ccccc2Cl)/C)c3C=CCCc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 H15 compound treatment 0.5 0.522 1.23 0.692 0.703 1.93 -0.094 -0.0738421423537703 -0.152124609274622 1.7352 0.7569 1505800 Maybridge4_002281 COC(=O)C(CC(C)C)NS(=O)(=O)c1ccc(s1)c2nnc(SC)n2C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 H16 compound treatment 0.097 0.119 0.28 0.625 0.636 1.75 0.161 0.18115785764623 0.373209219464813 1.3849 0.7662 3178564 Maybridge4_002282 FC(F)(F)c1ccc(nc1)S(=O)(=O)CCSc2ncccc2C(=O)NCc3ccccn3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 H17 compound treatment -0.231 -0.209 -0.49 -0.333 -0.322 -0.89 -0.241 -0.22084214235377 -0.454964110547943 -1.0586 -0.9527 3178565 Maybridge4_002283 Clc1ccc(cc1)C2CC(=O)C=C(SCC(=O)c3ccccc3)S2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 H18 compound treatment 0.375 0.397 0.93 -0.083 -0.0725 -0.2 -0.1 -0.0798421423537703 -0.164485405244961 0.3288 0.3396 3063443 Maybridge4_002284 C/C(=N\O)/c1ccc2OCCc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 H19 compound treatment 1.517 1.54 2.91 1.042 1.05 2.84 -0.026 -0.0058421423537703 -0.0120355882774391 3.3071 0.8147 3063445 Maybridge4_002285 CC1(C)CC(=O)c2c(SCC(=O)NN)sc(C#N)c2C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 H20 compound treatment 0.433 0.455 1.07 0.179 0.19 0.52 -0.031 -0.0108421423537703 -0.0223362515860555 0.9053 0.7609 1254429 Maybridge4_002286 Cc1nn(C)c2ncc(C(=O)N)c(Oc3cccnc3)c12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 H21 compound treatment 0.121 0.143 0.34 -0.452 -0.441 -1.21 -0.114 -0.0938421423537703 -0.193327262509087 -0.6182 -0.4855 3063446 Maybridge4_002287 CCOC(=O)c1sc(SC)c2c1CCCC32SCCS3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 H22 compound treatment -0.161 -0.139 -0.33 -0.172 -0.161 -0.44 0.513 0.53315785764623 1.09837591639141 0.1888 0.1536 1921420 Maybridge4_002288 OC(=O)/C=C/1\OC(=O)c2ccccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 H23 mock treatment -0.03 -0.00835 -0.02 -0.121 -0.11 -0.3 0.042 0.0621578576462297 0.128053432719744 -0.1126 -0.3413 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 H24 mock treatment -0.15 -0.128 -0.3 -0.024 -0.0135 -0.04 -0.065 -0.0448421423537703 -0.0923807620846468 -0.249 -0.7833 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 I01 compound treatment 0.3 0.322 0.76 0.304 0.315 0.86 0.818 0.83815785764623 1.726716378217 1.9328 0.932 3178566 Maybridge4_002289 Cc1ccc(cc1)C(=O)OC[C@H]2O[C@@H](C[C@@H]2OC(=O)c3ccc(C)cc3)c4nnc5ncccn45 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 I02 compound treatment 0.111 0.133 0.31 0.304 0.315 0.86 0.344 0.36415785764623 0.750213496560172 1.1123 0.9377 3178567 Maybridge4_002290 FC(F)(F)c1cc(N/C=C(\C#N)/S(=O)(=O)Cc2ccc(Cl)cc2)cc(c1)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 I03 compound treatment -0.12 -0.0983 -0.23 -0.105 -0.0945 -0.26 0.303 0.32315785764623 0.665748057429518 0.101 0.1344 3063447 Maybridge4_002291 CCOC(=O)c1c(C)noc1c2ccco2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 I04 compound treatment 0.32 0.342 0.8 0.105 0.116 0.32 -0.094 -0.0738421423537703 -0.152124609274622 0.5595 0.6376 3064096 Maybridge4_002292 CSc1sc(NC(=O)N2CCOCC2)c(c1C#N)c3ccc(Cl)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 I05 compound treatment -0.261 -0.239 -0.56 -0.238 -0.227 -0.62 0.0 0.0201578576462297 0.0415278609273661 -0.6619 -0.7859 3064097 Maybridge4_002293 CCOC(=O)/C=C/1\NC(=O)CS1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 I06 compound treatment 0.619 0.641 1.51 0.789 0.8 2.2 0.6 0.62015785764623 1.27760745796133 2.8762 0.9734 3064098 Maybridge4_002294 CSc1[nH]nc(c1C#N)c2cccc(Cl)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 I07 compound treatment 0.087 0.109 0.26 -0.1 -0.0895 -0.25 -0.222 -0.20184214235377 -0.415821589975201 -0.2344 -0.4289 3064099 Maybridge4_002295 Fc1ccc(NC(=S)N(CCC#N)CC2CCCO2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 I08 compound treatment 0.455 0.477 1.12 0.81 0.821 2.25 0.517 0.53715785764623 1.1066164470383 2.588 0.9409 3064100 Maybridge4_002296 CSc1sc(C(=O)O)c(C)c1S(=O)(=O)c2ccc(Cl)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 I09 compound treatment 0.391 0.413 0.97 0.333 0.344 0.94 0.129 0.14915785764623 0.307284974289669 1.2829 0.9239 1242964 Maybridge4_002297 Cc1nn(c(NC(=O)c2ccccc2)c1C#N)C(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 I10 compound treatment 0.269 0.291 0.68 0.476 0.487 1.34 0.515 0.53515785764623 1.10249618171485 1.8031 0.9679 3064101 Maybridge4_002298 CC(C)(C)S(=O)(=O)/C(=C/Nc1ccccn1)/C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 I11 compound treatment -0.773 -0.751 -1.77 -0.81 -0.799 -2.2 -1.069 -1.04884214235377 -2.16075395445481 -3.5362 -0.9955 1003716 Maybridge4_002299 Cc1ccc(cc1)S(=O)(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 I12 compound treatment 0.24 0.262 0.62 0.13 0.141 0.39 0.462 0.48215785764623 0.993309150643519 1.1518 0.9359 3064102 Maybridge4_002300 COC(=O)c1scc(c1/N=C/N(C)C)S(=O)(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 I13 compound treatment -0.3 -0.278 -0.65 -0.042 -0.0315 -0.09 -0.29 -0.26984214235377 -0.555910610972384 -0.7489 -0.8675 3178568 Maybridge4_002301 COc1cccc(c1)C(=O)/C=c/2\[nH]c(=O)\c(=C/c3cccs3)\s2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 I14 compound treatment 0.2 0.222 0.52 0.13 0.141 0.39 0.073 0.0931578576462297 0.191917545233165 0.6348 0.9382 1621333 Maybridge4_002302 Cc1nccc(n1)c2cccc(NC(=O)Nc3ccccc3)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 I15 compound treatment 0.833 0.855 2.01 0.35 0.361 0.99 0.923 0.94315785764623 1.94303030769795 2.8546 0.9623 1156135 Maybridge4_002303 CC(C)(C)c1ccc(cc1)c2n[nH]c(NS(=O)(=O)c3ccccc3)c2Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 I16 compound treatment 0.14 0.162 0.38 0.136 0.147 0.4 0.094 0.11415785764623 0.235180331129354 0.5878 0.9769 3064103 Maybridge4_002304 COC(=O)c1sc(SC)c(C#N)c1c2cccc(Cl)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 I17 compound treatment 0.667 0.689 1.62 0.81 0.821 2.25 1.0 1.02015785764623 2.10166052265064 3.4504 0.9909 1665125 Maybridge4_002305 O=C(Nc1ccccc1)Nc2ccc(cc2)C3SCCS3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 I18 compound treatment 0.217 0.239 0.56 0.15 0.161 0.44 -0.065 -0.0448421423537703 -0.0923807620846468 0.5255 0.7299 3064104 Maybridge4_002306 O=S(=O)(C(=C1SCCCS1)C#N)c2cccs2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 I19 compound treatment 0.261 0.283 0.66 0.091 0.102 0.28 0.071 0.0911578576462297 0.187797279909719 0.6534 0.8769 3178569 Maybridge4_002307 CSc1nc2cc(C)nn2c(c1C#N)c3ccc(cc3)C(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 I20 compound treatment -0.04 -0.0183 -0.04 0.286 0.297 0.81 0.107 0.12715785764623 0.261962055731756 0.5968 0.6964 3178570 Maybridge4_002308 Cc1ccc(cc1)S(=O)(=NC(=O)NC(=O)c2c(Cl)cccc2Cl)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 I21 compound treatment 0.591 0.613 1.44 0.318 0.329 0.9 0.387 0.40715785764623 0.838799201014273 1.8376 0.9691 3064105 Maybridge4_002309 CSc1nc(C)nc(N/C=C(\C#N)/S(=O)(=O)c2ccc(C)cc2)n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 I22 compound treatment 0.308 0.33 0.78 0.217 0.228 0.63 -0.161 -0.14084214235377 -0.290153497610081 0.6412 0.618 1118314 Maybridge4_002310 NNC(=O)c1csc(CS(=O)(=O)Cc2ccco2)n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 I23 mock treatment -0.037 -0.0153 -0.04 0.045 0.0555 0.15 0.0 0.0201578576462297 0.0415278609273661 0.0912 0.5624 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 I24 mock treatment 0.24 0.262 0.62 0.087 0.0975 0.27 0.3 0.32015785764623 0.659567659444348 0.8909 0.9466 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 J01 compound treatment 1.088 1.11 2.5 0.36 0.371 1.02 0.423 0.44315785764623 0.912963976836311 2.5611 0.8974 3064106 Maybridge4_002311 CSc1sc(c2n[nH]cc2Br)c3CC(C)(C)CC(=O)c13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 J02 compound treatment -0.28 -0.258 -0.61 -0.32 -0.309 -0.85 -0.5 -0.47984214235377 -0.988538469934271 -1.4125 -0.9819 3178571 Maybridge4_002312 CSc1scc2CCc3cnc(SCC(=O)NCC=C)nc3-c12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 J03 compound treatment 0.435 0.457 1.07 -0.097 -0.0865 -0.24 -0.074 -0.0538421423537703 -0.110921956040156 0.419 0.3789 3064107 Maybridge4_002313 CSc1sc(C#N)c2CC(CC(=O)c12)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 J04 compound treatment -0.37 -0.348 -0.82 -0.095 -0.0845 -0.23 -0.355 -0.33484214235377 -0.689819233984396 -1.0054 -0.9173 3178572 Maybridge4_002314 NC(=S)c1cnn2c(cc(nc12)C(F)(F)F)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 J05 compound treatment -0.04 -0.0183 -0.04 0.0 0.0105 0.03 -0.034 -0.0138421423537703 -0.0285166495712253 -0.0247 -0.4158 3064108 Maybridge4_002315 COC(=O)c1sccc1N/C=C(\C#N)/S(=O)(=O)C(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 J06 compound treatment 0.043 0.0647 0.15 0.087 0.0975 0.27 0.094 0.11415785764623 0.235180331129354 0.3783 0.976 3178573 Maybridge4_002316 CCOC(=O)c1sc(SC)c-2c1CCc3conc32 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 J07 compound treatment 0.182 0.204 0.48 0.087 0.0975 0.27 0.083 0.10315785764623 0.212518871850398 0.554 0.9412 3178574 Maybridge4_002317 Cc1nn(Cc2nnc(o2)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)c(C)c1Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 J08 compound treatment 0.261 0.283 0.66 -0.043 -0.0325 -0.09 0.065 0.0851578576462297 0.175436483939379 0.4337 0.6254 3064109 Maybridge4_002318 CCCS(=O)(=O)/C(=C/c1sccc1Oc2ccccc2)/C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 J09 compound treatment 0.261 0.283 0.66 0.043 0.0535 0.15 0.073 0.0931578576462297 0.191917545233165 0.5796 0.8192 3178575 Maybridge4_002319 Cc1ccc(cc1)S(=O)(=O)CCSC2=CC(=O)CC(C)(C)S2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 J10 compound treatment 0.286 0.308 0.72 0.2 0.211 0.58 0.32 0.34015785764623 0.700770312678814 1.1565 0.9955 3064110 Maybridge4_002320 Clc1ccc(cc1)c2ccnc(SCCS(=O)(=O)c3ccc(Cl)cc3)n2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 J11 compound treatment 0.286 0.308 0.72 0.15 0.161 0.44 0.143 0.16315785764623 0.336126831553794 0.8666 0.9504 3178576 Maybridge4_002321 CSc1sc(C(=O)Sc2ccccc2)c-3c1S(=O)(=O)N(C)c4ccccc34 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 J12 compound treatment 0.708 0.73 1.72 0.762 0.773 2.12 0.796 0.81615785764623 1.68139345965909 3.1873 0.9941 1454764 Maybridge4_002322 CCOC(=O)C1=C(Nc2ccc(OC(=O)C)cc2)C(=O)N(C1)C(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 J13 compound treatment -0.118 -0.0963 -0.23 -0.038 -0.0275 -0.08 0.071 0.0911578576462297 0.187797279909719 -0.066 -0.2172 3178577 Maybridge4_002323 Cc1csc2sc(c(C)c12)c3ccnc(SCC(=O)c4ccccc4)n3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 J14 compound treatment -0.44 -0.418 -0.98 -0.13 -0.119 -0.33 -0.229 -0.20884214235377 -0.430242518607264 -1.0061 -0.8958 3178578 Maybridge4_002324 CCOC(=O)c1sc(/S(=N/S(=O)(=O)c2cccc(Cl)c2)/C)c3C=CCCc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 J15 compound treatment 0.458 0.48 1.13 0.6 0.611 1.68 0.286 0.30615785764623 0.630725802180222 1.9842 0.9369 3064111 Maybridge4_002325 COc1cccc(NC(=S)N=S(=O)(C)c2ccccc2)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 J16 compound treatment 0.0 0.0217 0.05 0.043 0.0535 0.15 0.1 0.12015785764623 0.247541127099694 0.2573 0.8798 3178579 Maybridge4_002326 CCCCc1ccc(NC(=O)N=S2CCN(CC2)c3ncc(cc3Cl)C(F)(F)F)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 J17 compound treatment 0.038 0.0597 0.14 0.0 0.0105 0.03 -0.033 -0.0128421423537703 -0.026456516909502 0.0825 0.566 3064112 Maybridge4_002327 Cc1nn(Cc2nnc(SCc3c(Cl)cccc3Cl)o2)c(C)c1Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 J18 compound treatment 0.476 0.498 1.17 0.174 0.185 0.51 0.28 0.30015785764623 0.618365006209883 1.3257 0.9351 3178580 Maybridge4_002328 C/S(=N/C(=O)Nc1ccc(Cl)cc1)/c2ccc(OC(=O)c3ccc(Cl)cc3)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 J19 compound treatment 0.087 0.109 0.26 0.5 0.511 1.4 0.371 0.39115785764623 0.805837078426701 1.4228 0.8687 3064113 Maybridge4_002329 CS(=O)(=NS(=O)(=O)c1cc(cs1)S(=O)(=O)c2ccccc2)c3ccc(Cl)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 J20 compound treatment 0.391 0.413 0.97 0.391 0.402 1.1 0.526 0.54615785764623 1.12515764099381 1.8471 0.998 1183286 Maybridge4_002330 CN1c2ccsc2-c3nc(SCc4ccc(Cl)cc4)ncc3S1(=O)=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 J21 compound treatment 0.125 0.147 0.34 0.208 0.219 0.6 0.035 0.0551578576462297 0.113632504087681 0.6115 0.8713 3064114 Maybridge4_002331 FC(F)(F)Oc1ccc(cc1)S(=O)(=O)CCSc2ccc(cn2)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 J22 compound treatment 0.565 0.587 1.38 0.571 0.582 1.6 0.271 0.29115785764623 0.599823812254373 2.0657 0.9411 3178581 Maybridge4_002332 O=C(CCN1CCC(=N1)c2cccs2)c3cccs3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 J23 mock treatment 0.045 0.0667 0.16 0.1 0.111 0.3 0.136 0.15615785764623 0.321705902921731 0.4516 0.9621 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 J24 mock treatment -0.12 -0.0983 -0.23 -0.136 -0.125 -0.34 -0.51 -0.48984214235377 -1.0091397965515 -0.9152 -0.8387 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 K01 compound treatment 0.235 0.257 0.6 0.0 0.0105 0.03 0.034 0.0541578576462297 0.111572371425957 0.4297 0.6991 3064115 Maybridge4_002333 C/C(=C\C#N)/Nc1c(C)n(C)n(c2ccccc2)c1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 K02 compound treatment 0.857 0.879 2.07 0.64 0.651 1.79 1.439 1.45915785764623 2.48619236148688 3.6608 0.9909 3178657 Maybridge4_002334 CSc1sc(C(=O)O)c(c1C#N)c2cccs2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 K03 compound treatment -0.667 -0.645 -1.52 -0.522 -0.511 -1.41 -0.548 -0.52784214235377 -1.08742483769699 -2.3157 -0.9908 1629094 Maybridge4_002335 NC(=S)NN1C2CSC1CS2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 K04 compound treatment 0.542 0.564 1.33 0.304 0.315 0.86 0.146 0.16615785764623 0.342307229538964 1.4622 0.9029 3178658 Maybridge4_002336 CSc1c(C#N)c(nn1C(=O)c2cccs2)c3ccc(Cl)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 K05 compound treatment -0.125 -0.103 -0.24 0.182 0.193 0.53 0.241 0.26115785764623 0.538019832402675 0.4757 0.6001 3178659 Maybridge4_002337 FC(F)(F)c1cccc(c1)S(=O)(=O)N2CCCN3C2c4ccccc4C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 K06 compound treatment 3.613 3.63 3.86 0.913 0.924 2.54 0.667 0.68715785764623 1.41563634629679 4.5101 0.9337 3064116 Maybridge4_002338 CSc1nc(/N=C/N(C)C)n2nc(cc2n1)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 K07 compound treatment 0.056 0.0777 0.18 -0.346 -0.335 -0.92 -0.433 -0.41284214235377 -0.850509581598812 -0.9177 -0.7241 3178660 Maybridge4_002339 CN(CCC#N)C(=S)Nc1ccc(F)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 K08 compound treatment -0.014 0.00765 0.02 0.13 0.141 0.39 0.235 0.25515785764623 0.525659036432335 0.5368 0.8227 3064117 Maybridge4_002340 COC(=O)c1scc(C#N)c1/N=C/N(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 K09 compound treatment 1.0 1.02 2.4 0.217 0.228 0.63 0.622 0.64215785764623 1.32293037651924 2.5124 0.8929 1197958 Maybridge4_002341 CCN(CCS(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc2ccc(Cl)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 K10 compound treatment 0.308 0.33 0.78 1.269 1.28 3.12 0.273 0.29315785764623 0.60394407757782 2.5952 0.7944 1372972 Maybridge4_002342 COc1ncccc1C(=O)Nc2ccc(F)cc2F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 K11 compound treatment 0.241 0.263 0.62 0.36 0.371 1.02 0.806 0.82615785764623 1.70199478627633 1.9272 0.9277 3178661 Maybridge4_002343 CC(=O)Nc1c(Br)c(nn1c2ccccc2)C3CC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 K12 compound treatment 0.2 0.222 0.52 0.0 0.0105 0.03 -0.043 -0.0228421423537703 -0.0470578435267347 0.2906 0.5542 3064118 Maybridge4_002344 O=S(=O)(/C(=C/c1ccc(\C=C(/C#N)\S(=O)(=O)c2ccccc2)cc1)/C#N)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 K13 compound treatment 0.622 0.644 1.51 0.12 0.131 0.36 0.414 0.43415785764623 0.894422782880802 1.5977 0.8902 3178662 Maybridge4_002345 Oc1c2CN(C3CCCCC3)C(=O)c2nc4cc(nn14)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 K14 compound treatment 0.192 0.214 0.5 0.435 0.446 1.22 0.354 0.37415785764623 0.770814823177405 1.442 0.9416 1503351 Maybridge4_002346 CNC(=O)Nc1cccc(c1)c2ccnc(C)n2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 K15 compound treatment 0.36 0.382 0.9 0.81 0.821 2.25 0.824 0.84415785764623 1.73907717418734 2.8241 0.9459 3178663 Maybridge4_002347 Clc1ccc(cc1)S(=O)(=O)/C(=C/c2ccccc2Cl)/C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 K16 compound treatment -0.125 -0.103 -0.24 0.32 0.331 0.91 0.242 0.26215785764623 0.540079965064398 0.6958 0.6417 1326810 Maybridge4_002348 CC(C)S(=O)(=O)c1cnc(nc1N)N2CCOCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 K17 compound treatment 0.25 0.272 0.64 0.333 0.344 0.94 0.484 0.50415785764623 1.03863206920143 1.5136 0.9815 3064119 Maybridge4_002349 CNC(=O)Nc1ccc(cc1)C2SCCS2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 K18 compound treatment 0.419 0.441 1.04 0.0 0.0105 0.03 0.581 0.60115785764623 1.23846493738859 1.3303 0.8235 1218060 Maybridge4_002350 CCOC(=O)c1cnc2c(csc2c1Sc3ccc(Cl)cc3)S(=O)(=O)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 K19 compound treatment -0.057 -0.0353 -0.08 -0.174 -0.163 -0.45 -0.033 -0.0128421423537703 -0.026456516909502 -0.3226 -0.7051 3064120 Maybridge4_002351 CSc1nc2cc(C)nn2c(c3ccco3)c1C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 K20 compound treatment 0.273 0.295 0.69 0.375 0.386 1.06 0.394 0.41415785764623 0.853220129646336 1.5044 0.9854 1209169 Maybridge4_002352 CS(=O)N(C(=O)c1scc(c1C)S(=O)(=O)c2ccc(Cl)cc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 K21 compound treatment 0.037 0.0587 0.14 -0.12 -0.109 -0.3 0.333 0.35315785764623 0.727552037281216 0.3261 0.408 1134325 Maybridge4_002353 COCc1cc(OC(=O)N(C)C)nc2n(C)nc(c3cccs3)c12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 K22 compound treatment 0.37 0.392 0.92 0.28 0.291 0.8 0.188 0.20815785764623 0.428832801331342 1.2405 0.9599 1310626 Maybridge4_002354 CCOC(=O)CSc1sc(C(=O)OCC)c-2c1S(=O)(=O)N(C)c3ccccc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 K23 mock treatment -0.094 -0.0723 -0.17 -0.083 -0.0725 -0.2 0.0 0.0201578576462297 0.0415278609273661 -0.1892 -0.7136 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 K24 mock treatment -0.118 -0.0963 -0.23 0.043 0.0535 0.15 0.0 0.0201578576462297 0.0415278609273661 -0.0219 -0.0802 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 L01 compound treatment 1.222 1.24 2.64 0.636 0.647 1.78 0.438 0.45815785764623 0.94386596676216 3.0977 0.9322 3064121 Maybridge4_002355 CSc1sc(c2ccn(n2)C(=O)Nc3ccccc3)c4CC(C)(C)CC(=O)c14 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 L02 compound treatment 0.481 0.503 1.18 0.654 0.665 1.83 0.297 0.31715785764623 0.653387261459178 2.1142 0.9308 3178664 Maybridge4_002356 CS(=O)(=N/C=C(\C#N)/S(=O)(=O)c1ccc(cn1)C(F)(F)F)c2ccc(Cl)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 L03 compound treatment 0.0 0.0217 0.05 -0.04 -0.0295 -0.08 -0.112 -0.0918421423537703 -0.189206997185641 -0.1266 -0.597 3064122 Maybridge4_002357 CSc1sc(C#N)c(C)c1C(=O)/C=C/N(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 L04 compound treatment 0.08 0.102 0.24 0.75 0.761 2.09 0.16 0.18015785764623 0.37114908680309 1.5589 0.7298 3178665 Maybridge4_002358 CCOC(=O)c1sc(SCCS(=O)(=O)c2ccc(Cl)cc2)c3C(=O)CCCc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 L05 compound treatment 0.346 0.368 0.86 0.292 0.303 0.83 -0.086 -0.0658421423537703 -0.135643547980836 0.901 0.7463 1438715 Maybridge4_002359 Cc1c(C=C)c(sc1C(=O)Oc2ccccc2)S(=O)(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 L06 compound treatment 0.042 0.0637 0.15 0.042 0.0525 0.14 0.205 0.22515785764623 0.463855056580637 0.4376 0.8608 3178666 Maybridge4_002360 CC1(C)CC(=O)c2c(SCCOC(=O)c3ccccc3Cl)sc(C#N)c2C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 L07 compound treatment 0.148 0.17 0.4 0.206 0.217 0.6 -0.031 -0.0108421423537703 -0.0223362515860555 0.5611 0.7827 3064123 Maybridge4_002361 Cc1nn(Cc2nc(cs2)C(C)(C)C)c(C)c1Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 L08 compound treatment -0.062 -0.0403 -0.09 0.259 0.27 0.74 0.467 0.48715785764623 1.00360981395214 0.9522 0.7612 1009905 Maybridge4_002362 CC(=O)Nc1ccc(Br)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 L09 compound treatment 0.154 0.176 0.41 -0.033 -0.0225 -0.06 -0.064 -0.0438421423537703 -0.0903206294229235 0.1508 0.3528 3178667 Maybridge4_002363 CSc1sc(c2CCCC(=O)c12)c3ccnc(SCC(=O)c4ccc(Cl)cc4)n3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 L10 compound treatment 0.154 0.176 0.41 0.231 0.242 0.66 2.129 2.14915785764623 2.88852671087882 2.2895 0.7651 3064124 Maybridge4_002364 O=S1(=O)CC=C(C1)Sc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 L11 compound treatment 0.414 0.436 1.02 -0.033 -0.0225 -0.06 0.657 0.67715785764623 1.39503501967956 1.3615 0.786 3178668 Maybridge4_002365 Cc1cc(C)n(CCS(=O)(=O)c2ccc(Cl)cc2)n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 L12 compound treatment 0.811 0.833 1.96 0.971 0.982 2.7 0.857 0.87715785764623 1.80706155202421 3.7313 0.9841 3064125 Maybridge4_002366 Clc1ccc(cc1)C(=O)Nc2cc(cs2)S(=O)(=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 L13 compound treatment 0.667 0.689 1.62 0.344 0.355 0.97 0.559 0.57915785764623 1.19314201883068 2.1866 0.9782 3178669 Maybridge4_002367 Cc1csc2sc(c(C)c12)c3ccnc(SCC(=O)NCc4ccccc4)n3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 L14 compound treatment 0.423 0.445 1.05 0.269 0.28 0.77 -0.025 -0.0048421423537703 -0.00997545561571581 1.0416 0.8026 1344584 Maybridge4_002368 COC(=O)c1c(C)n2CSCc2c1C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 L15 compound treatment -0.652 -0.63 -1.48 -0.458 -0.447 -1.23 -0.37 -0.34984214235377 -0.720721223910246 -1.9821 -0.9637 3178670 Maybridge4_002369 CN(C)/C=C/C(=O)c1ccsc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 L16 compound treatment 0.458 0.48 1.13 0.5 0.511 1.4 0.44 0.46015785764623 0.947986232085607 2.0087 0.9872 1542795 Maybridge4_002370 CCCCc1ccc(NC(=O)N=S2CCN(CC2)C(=O)c3ccc(Cl)cc3)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 L17 compound treatment 0.125 0.147 0.34 0.478 0.489 1.34 0.226 0.24615785764623 0.507117842476826 1.267 0.8585 1463535 Maybridge4_002371 CN1c2sc(C)c(C)c2C(=C(C(=O)Nc3ccc(Cl)cc3)S1(=O)=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 L18 compound treatment -0.054 -0.0323 -0.08 -0.048 -0.0375 -0.1 -0.077 -0.0568421423537703 -0.117102354025326 -0.171 -0.9855 1537505 Maybridge4_002372 Cc1occc1C(=O)C(=C(NCc2cccnc2)NCc3cccnc3)C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 L19 compound treatment 0.385 0.407 0.96 0.029 0.0395 0.11 0.038 0.0581578576462297 0.11981290207285 0.6842 0.7052 3064207 Maybridge4_002373 CS(=O)(=O)c1cc2cc(Cl)ccc2oc1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 L20 compound treatment 0.188 0.21 0.49 -0.75 -0.739 -2.03 -0.222 -0.20184214235377 -0.415821589975201 -1.1284 -0.5293 3064208 Maybridge4_002374 FC(F)(F)c1ccc(SC(=O)c2csc(n2)C3COc4ccccc4O3)nc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 L21 compound treatment 0.259 0.281 0.66 0.185 0.196 0.54 0.143 0.16315785764623 0.336126831553794 0.8855 0.9675 3064209 Maybridge4_002375 CN(C)/C=N/C(=O)c1sc(c2C=CCCc12)S(=O)(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 L22 compound treatment 0.393 0.415 0.98 0.28 0.291 0.8 0.029 0.0491578576462297 0.101271708117341 1.0826 0.8561 1320320 Maybridge4_002376 O=C(C1Cc2ccccc2C1)N3CCOCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 L23 mock treatment -0.167 -0.145 -0.34 -0.138 -0.127 -0.35 -0.222 -0.20184214235377 -0.415821589975201 -0.6397 -0.996 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 L24 mock treatment 0.023 0.0447 0.11 -0.073 -0.0625 -0.17 0.111 0.13115785764623 0.27020258637865 0.1176 0.349 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 M01 compound treatment 0.938 0.96 2.26 0.5 0.511 1.4 0.469 0.48915785764623 1.00773007927558 2.6951 0.9481 3064210 Maybridge4_002377 OC(=O)c1ccc2ccccc2c1Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 M02 compound treatment 0.16 0.182 0.43 0.045 0.0555 0.15 0.114 0.13415785764623 0.276382984363819 0.4944 0.9305 3064211 Maybridge4_002378 Clc1ccc(cc1)S(=O)(=O)/C(=C/Nc2cccc(Cl)c2)/C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 M03 compound treatment 0.125 0.147 0.34 0.158 0.169 0.46 0.087 0.10715785764623 0.220759402497291 0.594 0.9608 3178671 Maybridge4_002379 COC(=O)c1ccc(Oc2ccc(Cl)cc2Cl)o1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 M04 compound treatment 0.0 0.0217 0.05 0.25 0.261 0.72 0.2 0.22015785764623 0.453554393272021 0.7046 0.8299 3178672 Maybridge4_002380 CCOC(=O)/C(=C\Nc1ccc(F)c(Cl)c1)/S(=O)(=O)c2ccc(Cl)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 M05 compound treatment 0.091 0.113 0.27 0.043 0.0535 0.15 0.1 0.12015785764623 0.247541127099694 0.3809 0.9732 3064212 Maybridge4_002381 Clc1ccc(/C=C/C(=O)Nc2cccc(Cl)c2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 M06 compound treatment -0.006 0.0157 0.04 0.15 0.161 0.44 0.059 0.0791578576462297 0.163075687969039 0.3701 0.7845 3064213 Maybridge4_002382 NNC(=O)CS(=O)(=O)c1ccc(Cl)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 M07 compound treatment 0.2 0.222 0.52 0.368 0.379 1.04 0.462 0.48215785764623 0.993309150643519 1.4751 0.9642 3178673 Maybridge4_002383 Cc1cc(C)cc(NC(=S)Nc2cc(C)cc(C)c2)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 M08 compound treatment 0.04 0.0617 0.15 0.273 0.284 0.78 0.207 0.22715785764623 0.467975321904084 0.8037 0.8733 3178674 Maybridge4_002384 Clc1ccc(SCC(=O)Nc2cscc2S(=O)(=O)c3ccc(Cl)cc3)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 M09 compound treatment 0.208 0.23 0.54 0.364 0.375 1.03 0.25 0.27015785764623 0.556561026358185 1.2274 0.9524 1165743 Maybridge4_002385 CCN(CCS(=O)(=O)c1ccc(Cl)cc1)S(=O)(=O)c2ccc(Cl)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 M10 compound treatment 0.261 0.283 0.66 0.273 0.284 0.78 0.355 0.37515785764623 0.772874955839128 1.2799 0.9975 3178675 Maybridge4_002386 Clc1ccccc1NC(=S)Nc2cscc2S(=O)(=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 M11 compound treatment 0.583 0.605 1.42 0.75 0.761 2.09 1.067 1.08715785764623 2.16999382349734 3.2806 0.9847 1302916 Maybridge4_002387 CC(C)(C)n1nc(cc1NC(=O)Nc2ccccc2)C3CC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 M12 compound treatment 0.652 0.674 1.58 0.348 0.359 0.99 0.314 0.33415785764623 0.688409516708474 1.8812 0.9458 3178676 Maybridge4_002388 COC(=O)c1sc(SC)c(c1C)c2ccn(n2)S(=O)(=O)c3ccc(Cl)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 M13 compound treatment 0.094 0.116 0.27 -0.042 -0.0315 -0.09 0.0 0.0201578576462297 0.0415278609273661 0.1312 0.4547 3064215 Maybridge4_002389 COc1c(Cl)scc1C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 M14 compound treatment 0.48 0.502 1.18 0.409 0.42 1.15 0.759 0.77915785764623 1.60516855117533 2.2737 0.9878 3178677 Maybridge4_002390 CC(C)S(=O)(=O)c1csc(C(=O)NN)c1Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 M15 compound treatment 0.792 0.814 1.91 0.417 0.428 1.17 1.08 1.10015785764623 2.18278281123412 3.0436 0.9718 1619049 Maybridge4_002391 CC(C)(C)c1ccc(cc1)c2[nH]nc(NC(=O)c3ccccc3Cl)c2Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 M16 compound treatment 0.538 0.56 1.32 0.75 0.761 2.09 0.615 0.63515785764623 1.30850944788718 2.7221 0.9739 3178678 Maybridge4_002392 CSc1sc(C(=O)O)c(I)c1S(=O)(=O)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 M17 compound treatment 0.261 0.283 0.66 0.3 0.311 0.85 -0.172 -0.15184214235377 -0.312814956889037 0.6959 0.618 3178679 Maybridge4_002393 CC(C)(C)c1ccc(cc1)C(=O)C(=C2SCCCS2)C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 M18 compound treatment 0.04 0.0617 0.15 0.05 0.0605 0.17 -0.086 -0.0658421423537703 -0.135643547980836 0.1015 0.3917 3064216 Maybridge4_002394 CS(=O)(=NC(=O)Nc1ccccc1)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 M19 compound treatment -0.04 -0.0183 -0.04 0.0 0.0105 0.03 -0.323 -0.30284214235377 -0.623894988809252 -0.3684 -0.5884 3178680 Maybridge4_002395 CSc1nc2cc(C)nn2c(c1C#N)c3ccccc3Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 M20 compound treatment 0.208 0.23 0.54 0.043 0.0535 0.15 0.032 0.0521578576462297 0.107452106102511 0.4589 0.8049 1447748 Maybridge4_002396 Clc1ccccc1c2csc(CS(=O)(=O)c3cccs3)n2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 M21 compound treatment 0.361 0.383 0.9 0.095 0.106 0.29 0.448 0.46815785764623 0.964467293379393 1.244 0.9209 3178681 Maybridge4_002397 CSc1nc(N)n2nc(cc2n1)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 M22 compound treatment -0.091 -0.0693 -0.16 -0.05 -0.0395 -0.11 0.067 0.0871578576462297 0.179556749262825 -0.0531 -0.1999 3178753 Maybridge4_002398 CN(C)/C=C/C(=O)c1sc(SCc2ccc(Cl)cc2)c3C(=O)CC(C)(C)Cc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 M23 mock treatment -0.077 -0.0553 -0.13 0.045 0.0555 0.15 -0.103 -0.0828421423537703 -0.170665803230131 -0.0856 -0.325 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 M24 mock treatment -0.267 -0.245 -0.58 0.0 0.0105 0.03 -0.158 -0.13784214235377 -0.283973099624911 -0.4805 -0.7462 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 N01 compound treatment 0.263 0.285 0.67 -0.154 -0.143 -0.39 0.133 0.15315785764623 0.315525504936562 0.3412 0.4068 3064217 Maybridge4_002399 CCOC(=O)c1sc2sc(C(=O)OCC)c(c3ccc(Cl)cc3)c2c1N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 N02 compound treatment 0.52 0.542 1.27 0.652 0.663 1.82 0.75 0.77015785764623 1.58662735721982 2.7028 0.9899 3064244 Maybridge4_002400 CCOC(=O)NS(=O)(=O)c1ccc(s1)c2cc(n(C)n2)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 N03 compound treatment 0.5 0.522 1.23 0.364 0.375 1.03 0.0 0.0201578576462297 0.0415278609273661 1.3267 0.8281 3064245 Maybridge4_002401 CSc1scc2CC(C)(C)CC(=O)c12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 N04 compound treatment 0.0 0.0217 0.05 -0.042 -0.0315 -0.09 -0.415 -0.39484214235377 -0.813427193687793 -0.4901 -0.598 3064246 Maybridge4_002402 CC1(C)CCc2cc(ccc2O1)C3SCCS3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 N05 compound treatment -0.083 -0.0613 -0.14 0.15 0.161 0.44 -0.077 -0.0568421423537703 -0.117102354025326 0.1038 0.2168 3064248 Maybridge4_002403 Cc1nn(CC(=S)N)c(C)c1Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 N06 compound treatment 0.429 0.451 1.06 0.318 0.329 0.9 0.074 0.0941578576462297 0.193977677894888 1.2453 0.8858 1138975 Maybridge4_002404 CC(C)S(=O)(=O)c1cscc1N2C(=O)c3ccccc3C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 N07 compound treatment 0.652 0.674 1.58 0.286 0.297 0.81 0.517 0.53715785764623 1.1066164470383 2.0243 0.9651 3064249 Maybridge4_002405 Fc1cccc(NC(=S)N(CCS(=O)(=O)c2ccc(Cl)cc2)Cc3cccs3)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 N08 compound treatment 0.48 0.502 1.18 0.318 0.329 0.9 0.182 0.20215785764623 0.416472005361002 1.443 0.9351 3064250 Maybridge4_002406 Clc1ccc(C(=O)C2C(=O)CCC(C2=O)c3ccccc3)c(Cl)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 N09 compound treatment 0.0 0.0217 0.05 0.2 0.211 0.58 -0.178 -0.15784214235377 -0.325175752859377 0.1757 0.2639 3064251 Maybridge4_002407 CSc1sc(c2CC(C)(C)CC(=O)c12)c3ccnc(SCC(=O)C(C)(C)C)n3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 N10 compound treatment -0.714 -0.692 -1.63 -0.571 -0.56 -1.54 0.0 0.0201578576462297 0.0415278609273661 -1.8055 -0.8053 1318871 Maybridge4_002408 Cn1ccnc1SCCS(=O)(=O)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 N11 compound treatment 0.273 0.295 0.69 0.105 0.116 0.32 0.209 0.22915785764623 0.47209558722753 0.8561 0.9546 1250473 Maybridge4_002409 CCOC(=O)c1sc(SCc2ccccc2)c3c1-c4sccc4N(C)S3(=O)=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 N12 compound treatment 0.269 0.291 0.68 0.391 0.402 1.1 0.723 0.74315785764623 1.53100377535329 1.9157 0.9544 3064253 Maybridge4_002410 FC(F)(F)c1cc(cc(c1)S(=O)(=O)/N=S\2/CCC3(C2)OCCO3)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 N13 compound treatment 0.4 0.422 0.99 0.174 0.185 0.51 -0.033 -0.0128421423537703 -0.026456516909502 0.8502 0.7629 1662782 Maybridge4_002411 CSc1sc(c2nc(cs2)C(C)(C)C)c3CCCC(=O)c13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 N14 compound treatment 0.32 0.342 0.8 0.348 0.359 0.99 0.088 0.10815785764623 0.222819535159014 1.1615 0.8998 1607185 Maybridge4_002412 Clc1ccc(cc1)C(=O)N=S2CCN(CC2)C(=O)c3ccc(Cl)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 N15 compound treatment 0.2 0.222 0.52 -0.087 -0.0765 -0.21 -0.321 -0.30084214235377 -0.619774723485805 -0.1781 -0.2128 3178754 Maybridge4_002413 COC(=O)C1=C(CSC1)Nc2ccc(OC(=O)c3cccc(c3)C(F)(F)F)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 N16 compound treatment 0.345 0.367 0.86 0.455 0.466 1.28 0.452 0.47215785764623 0.972707824026286 1.7981 0.9859 1495489 Maybridge4_002414 Clc1ccc(OC(=O)c2cccnc2SCCS(=O)(=O)c3ccccc3)c(Cl)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 N17 compound treatment 0.696 0.718 1.69 0.857 0.868 2.38 0.72 0.74015785764623 1.52482337736812 3.2313 0.9807 3178755 Maybridge4_002415 CSc1sc(C(=O)NN)c2CCC=Cc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 N18 compound treatment 0.476 0.498 1.17 0.273 0.284 0.78 0.633 0.65315785764623 1.3455918357982 1.9026 0.9775 3178756 Maybridge4_002416 CS(=O)(=NS(=O)(=O)c1cccs1)c2ccc(OC(=O)c3ccc(Cl)cc3)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 N19 compound treatment 0.238 0.26 0.61 0.045 0.0555 0.15 0.0 0.0201578576462297 0.0415278609273661 0.4648 0.7366 3064254 Maybridge4_002417 CS(=O)(=O)/C(=C/Nc1cnccn1)/C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 N20 compound treatment 0.174 0.196 0.46 0.174 0.185 0.51 -0.267 -0.24684214235377 -0.508527559752748 0.2649 0.3106 1627111 Maybridge4_002418 O=C(SCc1cccs1)c2csc(n2)C3COc4ccccc4O3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 N21 compound treatment 0.304 0.326 0.77 0.417 0.428 1.17 0.14 0.16015785764623 0.329946433568625 1.3111 0.91 3064255 Maybridge4_002419 FC(F)(F)Oc1ccc(cc1)S(=O)(=O)CCN2CCOCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 N22 compound treatment 0.955 0.977 2.3 0.545 0.556 1.53 0.93 0.95015785764623 1.95745123633001 3.3379 0.9869 3178757 Maybridge4_002420 Clc1ccc(cc1)c2cc(NC(=O)C3Cc4ccccc4C3)[nH]n2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 N23 mock treatment -0.286 -0.264 -0.62 -0.034 -0.0235 -0.06 0.238 0.25815785764623 0.531839434417505 -0.0892 -0.1087 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 N24 mock treatment -0.1 -0.0783 -0.18 -0.014 -0.00345 -0.01 0.279 0.29915785764623 0.61630487354816 0.2439 0.3792 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 O01 compound treatment 0.744 0.766 1.8 0.708 0.719 1.97 0.68 0.70015785764623 1.44241807089919 3.0126 0.992 1259648 Maybridge4_002421 COc1ccc(NC(=O)C(C(=O)Nc2ccc(OC)cc2)C3(CC4CC5CC(C4)C3)C5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 O02 compound treatment 0.296 0.318 0.75 0.435 0.446 1.22 1.043 1.06315785764623 2.14599051928527 2.3772 0.921 3064256 Maybridge4_002422 FC(F)(F)c1cc(N/C=C(\C#N)/S(=O)(=O)c2ccccn2)cc(c1)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 O03 compound treatment 0.0 0.0217 0.05 -0.182 -0.171 -0.47 -0.113 -0.0928421423537703 -0.191267129847364 -0.353 -0.6908 1743228 Maybridge4_002423 Cc1ccc(Nc2cc(O)nn2C)cc1Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 O04 compound treatment -0.242 -0.22 -0.52 -0.087 -0.0765 -0.21 -0.062 -0.0418421423537703 -0.086200364099477 -0.4703 -0.8311 3064257 Maybridge4_002424 CCn1c(S)nc2ccccc2c1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 O05 compound treatment 0.0 0.0217 0.05 0.091 0.102 0.28 -0.094 -0.0738421423537703 -0.152124609274622 0.1027 0.319 3178758 Maybridge4_002425 Cc1c(C)c(C)c(CSc2ccccc2N)c(C)c1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 O06 compound treatment 0.438 0.46 1.08 0.409 0.42 1.15 0.061 0.0811578576462297 0.167195953292486 1.3864 0.8723 3064258 Maybridge4_002426 CS/C(=C(\C#N)/C(=O)C1CC1)/N2CCOCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 O07 compound treatment 0.4 0.422 0.99 0.227 0.238 0.65 -0.076 -0.0558421423537703 -0.115042221363603 0.8831 0.7403 1286597 Maybridge4_002427 O=S(=O)(CCN1CCSCC1)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 O08 compound treatment 0.179 0.201 0.47 0.107 0.118 0.32 -0.041 -0.0208421423537703 -0.0429375782032882 0.4342 0.757 3064259 Maybridge4_002428 Clc1ccccc1C(=O)Nc2cscc2S(=O)(=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 O09 compound treatment -0.033 -0.0113 -0.03 0.043 0.0535 0.15 0.152 0.17215785764623 0.354668025509304 0.2743 0.7127 3178759 Maybridge4_002429 O=S(=O)(CCSc1ccccc1)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 O10 compound treatment 0.0 0.0217 0.05 0.174 0.185 0.51 0.0 0.0201578576462297 0.0415278609273661 0.3461 0.677 1558086 Maybridge4_002430 COC(=O)C1=C(CSC1)Nc2ccc(F)cc2F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 O11 compound treatment -0.033 -0.0113 -0.03 -0.08 -0.0695 -0.19 0.163 0.18315785764623 0.37732948478826 0.0923 0.2177 3064260 Maybridge4_002431 Cc1cc(C)n2nc(cc2n1)c3ccc(cc3)C(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 O12 compound treatment 0.853 0.875 2.06 0.0 0.0105 0.03 -0.196 -0.17584214235377 -0.362258140770396 0.9955 0.4765 3178760 Maybridge4_002432 CC(C)S(=O)(=O)c1csc(C(=O)OCC(=O)c2ccc(Cl)cc2)c1N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 O13 compound treatment 0.694 0.716 1.68 0.292 0.303 0.83 0.259 0.27915785764623 0.575102220313694 1.784 0.9085 3064262 Maybridge4_002433 Clc1ccc(cc1)S(=O)(=O)/C(=C/N2CCCCC2)/C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 O14 compound treatment 0.37 0.392 0.92 0.12 0.131 0.36 0.578 0.59815785764623 1.23228453940342 1.4505 0.9181 3178761 Maybridge4_002434 Fc1ccc(NC(=O)c2cccnc2Sc3cccs3)c(F)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 O15 compound treatment 0.136 0.158 0.37 0.364 0.375 1.03 0.316 0.33615785764623 0.692529782031921 1.2081 0.9331 3064263 Maybridge4_002435 Nc1nc(Sc2ccc(Cl)cc2)c(C#N)c(c1C#N)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 O16 compound treatment 0.2 0.222 0.52 0.84 0.851 2.34 -0.036 -0.0158421423537703 -0.0326369148946718 1.6315 0.6813 3178762 Maybridge4_002436 CSc1scc(c1C#N)c2cc(Cl)cc(Cl)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 O17 compound treatment -0.174 -0.152 -0.36 0.0 0.0105 0.03 -0.046 -0.0258421423537703 -0.0532382415119046 -0.2209 -0.6078 3064280 Maybridge4_002437 O=C(C(=C1SCCCS1)C#N)c2cccs2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 O18 compound treatment -0.233 -0.211 -0.5 0.05 0.0605 0.17 -0.152 -0.13184214235377 -0.271612303654572 -0.3478 -0.5891 3064281 Maybridge4_002438 CN(/N=C(\C#N)/C(=O)C1CC1)c2ccc(Cl)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 O19 compound treatment 0.355 0.377 0.89 0.174 0.185 0.51 0.242 0.26215785764623 0.540079965064398 1.1161 0.9664 1358615 Maybridge4_002439 COCc1cc(OC(=O)N(C)C)nc2n(C)nc(C)c12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 O20 compound treatment 0.379 0.401 0.94 0.148 0.159 0.44 -0.035 -0.0148421423537703 -0.0305767822329486 0.778 0.749 1379175 Maybridge4_002440 Cn1ccc(n1)c2cccc(NC(=O)Nc3ccccc3)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 O21 compound treatment 0.233 0.255 0.6 0.455 0.466 1.28 0.333 0.35315785764623 0.727552037281216 1.5045 0.9469 3064282 Maybridge4_002441 CSc1c(C#N)c(nn1CNC(=O)Nc2ccccc2C(F)(F)F)c3cccs3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 O22 compound treatment 0.654 0.676 1.59 0.708 0.719 1.97 0.813 0.83315785764623 1.71641571490839 3.0485 0.9959 3064283 Maybridge4_002442 CCOC(=O)c1sc(SCc2c(Cl)cccc2Cl)c(c1N)S(=O)(=O)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 O23 mock treatment 0.038 0.0597 0.14 -0.125 -0.114 -0.31 -0.364 -0.34384214235377 -0.708360427939906 -0.5095 -0.6469 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 O24 mock treatment 0.026 0.0477 0.11 0.48 0.491 1.35 -0.1 -0.0798421423537703 -0.164485405244961 0.748 0.549 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 P01 compound treatment 0.519 0.541 1.27 0.321 0.332 0.91 0.308 0.32815785764623 0.676048720738135 1.6506 0.9685 3064285 Maybridge4_002443 Nc1c(C#N)sc2sc(C#N)c(c3ccco3)c12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 P02 compound treatment 0.308 0.33 0.78 0.607 0.618 1.7 0.242 0.26215785764623 0.540079965064398 1.7392 0.8955 3064286 Maybridge4_002444 CC(C)(C)c1ncc(c(N)n1)S(=O)(=O)c2ccc(cn2)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 P03 compound treatment 0.37 0.392 0.92 0.75 0.761 2.09 0.107 0.12715785764623 0.261962055731756 1.8897 0.822 3178763 Maybridge4_002445 CCOC(=O)c1sc(SC)c2C(=O)CC(Cc12)c3ccc(OC)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 P04 compound treatment -0.208 -0.186 -0.44 -0.143 -0.132 -0.36 -0.036 -0.0158421423537703 -0.0326369148946718 -0.4821 -0.8447 3178764 Maybridge4_002446 CCOC(=O)c1sc(Sc2ccc(cn2)C(F)(F)F)c3C(=O)CC(C)(C)Cc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 P05 compound treatment -0.087 -0.0653 -0.15 0.0 0.0105 0.03 0.115 0.13515785764623 0.278443117025543 0.0887 0.2778 1299033 Maybridge4_002447 CS(=O)(=O)c1sc(C(=O)O)c2CCC=Cc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 P06 compound treatment -0.125 -0.103 -0.24 0.143 0.154 0.42 0.241 0.26115785764623 0.538019832402675 0.4138 0.5703 1436320 Maybridge4_002448 Cc1cc(C)n(n1)c2ncc(c(N)n2)S(=O)(=O)c3ccc(Cl)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 P07 compound treatment -0.308 -0.286 -0.67 -0.125 -0.114 -0.31 -0.486 -0.46584214235377 -0.959696612670145 -1.1246 -0.9264 3178765 Maybridge4_002449 CSc1scc2CCc3cn(nc3-c12)C(=O)c4cccc(c4)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 P08 compound treatment 0.64 0.662 1.56 0.519 0.53 1.46 9.537 9.55715785764623 4.05359089295183 4.0791 0.8907 3178766 Maybridge4_002450 CS(=O)(=NC(=O)NC(=O)c1ccc(Cl)cc1)c2ccc(cn2)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 P09 compound treatment 0.067 0.0887 0.21 0.154 0.165 0.45 0.378 0.39815785764623 0.820258007058764 0.855 0.8911 3064288 Maybridge4_002451 O=S(=O)(N1CCCCC1)c2ccc(s2)c3ccccn3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 P10 compound treatment 0.222 0.244 0.57 0.2 0.211 0.58 0.222 0.24215785764623 0.498877311829933 0.953 0.9978 3064289 Maybridge4_002452 COC(=O)c1cnc(S)n1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 P11 compound treatment -0.333 -0.311 -0.73 0.231 0.242 0.66 0.125 0.14515785764623 0.299044443642775 0.133 0.1288 3178767 Maybridge4_002453 FC(F)(F)c1cc(NC(=S)NC(=O)Oc2ccccc2)cc(c1)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 P12 compound treatment -0.946 -0.924 -2.17 -0.727 -0.716 -1.97 -0.615 -0.59484214235377 -1.22545372603245 -3.0995 -0.975 3064290 Maybridge4_002454 Cc1ccc(SCC(=O)c2ccc(CC(=O)O)s2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 P13 compound treatment 0.414 0.436 1.02 0.342 0.353 0.97 0.256 0.27615785764623 0.568921822328524 1.4794 0.9729 3178768 Maybridge4_002455 CS(=O)(=NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c2ccc(Cl)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 P14 compound treatment -0.111 -0.0893 -0.21 0.24 0.251 0.69 0.063 0.0831578576462297 0.171316218615932 0.375 0.5069 3064291 Maybridge4_002456 CN(C)/C=C/C(=O)c1ccc2OCCc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 P15 compound treatment 0.29 0.312 0.73 0.536 0.547 1.5 0.036 0.0561578576462297 0.115692636749404 1.3571 0.8101 3178769 Maybridge4_002457 Cc1cc2ncc(c(C)n2n1)c3ccnc(SCc4c(Cl)cccc4Cl)n3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 P16 compound treatment 0.346 0.368 0.86 0.0 0.0105 0.03 0.069 0.0891578576462297 0.183677014586272 0.6221 0.7032 3064292 Maybridge4_002458 CS(=O)(=O)CCSc1ncccc1C(=O)NCc2cccs2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 P17 compound treatment 0.24 0.262 0.62 0.087 0.0975 0.27 0.333 0.35315785764623 0.727552037281216 0.9302 0.9396 1476633 Maybridge4_002459 CCOC(=O)c1sc(N2CCCCC2)c3C(=O)CC(C)(C)Cc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 P18 compound treatment 0.087 0.109 0.26 0.35 0.361 0.99 0.036 0.0561578576462297 0.115692636749404 0.7863 0.7637 3064293 Maybridge4_002460 OC(=O)C1Cc2ccccc2C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 P19 compound treatment 0.433 0.455 1.07 0.417 0.428 1.17 0.139 0.15915785764623 0.327886300906901 1.4851 0.9155 3178770 Maybridge4_002461 FC(F)(F)c1ccc(nc1)S(=O)(=O)/C(=C/Nc2cnccn2)/C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 P20 compound treatment 0.724 0.746 1.75 0.346 0.357 0.98 0.444 0.46415785764623 0.9562267627325 2.1304 0.9575 1356891 Maybridge4_002462 CCOC(=O)CC1Sc2ccccc2N=C1SCC(=O)Nc3ccc(Cl)cc3Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 P21 compound treatment 0.567 0.589 1.38 0.296 0.307 0.84 0.152 0.17215785764623 0.354668025509304 1.4906 0.8984 3064294 Maybridge4_002463 Clc1ccc(Sc2ccc(s2)c3ccccn3)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 P22 compound treatment 0.111 0.133 0.31 0.267 0.278 0.76 0.2 0.22015785764623 0.453554393272021 0.8823 0.9381 1623679 Maybridge4_002464 Cc1ccc(NC(=O)c2ccc3OCCc3c2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 P23 mock treatment 0.139 0.161 0.38 0.185 0.196 0.54 0.111 0.13115785764623 0.27020258637865 0.6844 0.9635 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2055 P24 mock treatment -0.2 -0.178 -0.42 -0.029 -0.0185 -0.05 -0.038 -0.0178421423537703 -0.0367571802181184 -0.2927 -0.6901 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 A01 compound treatment 0.226 0.248 0.58 -0.435 -0.424 -1.17 -0.357 -0.33684214235377 -0.693939499307843 -0.7376 -0.4995 3179279 Maybridge4_002817 CCOC(=S)Nc1ccc(I)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 A02 compound treatment -0.565 -0.543 -1.28 -0.5 -0.489 -1.34 -0.69 -0.66984214235377 -1.37996367566169 -2.3112 -0.9995 3179280 Maybridge4_002818 Cn1c(/C=C/C=C/N2CCCC2)nc3ccccc3c1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 A03 compound treatment 0.32 0.342 0.8 0.318 0.329 0.9 0.16 0.18015785764623 0.37114908680309 1.1995 0.9487 3063974 Maybridge4_002819 CCCn1c(n[nH]c1=O)c2ccc(F)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 A04 compound treatment 0.143 0.165 0.39 0.292 0.303 0.83 0.071 0.0911578576462297 0.187797279909719 0.812 0.8674 3179380 Maybridge4_002820 CCOC(=O)c1cnc(S/C=C/C(=O)c2ccc(Cl)cc2)nc1N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 A05 compound treatment 0.25 0.272 0.64 0.524 0.535 1.47 0.37 0.39015785764623 0.803776945764978 1.681 0.938 1487054 Maybridge4_002821 Cc1ccccc1S(=O)c2ccccc2C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 A06 compound treatment 0.136 0.158 0.37 0.15 0.161 0.44 -0.129 -0.10884214235377 -0.224229252434936 0.3394 0.5488 3064003 Maybridge4_002822 N(/C=N/c1ccc2ccccc2c1)c3ccc4ccccc4c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 A07 compound treatment 0.909 0.931 2.19 0.632 0.643 1.77 0.594 0.61415785764623 1.26524666199099 3.0138 0.9772 1198685 Maybridge4_002823 CC(C)CC(NC(=O)Nc1cccc2ccccc12)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 A08 compound treatment -0.04 -0.0183 -0.04 0.0 0.0105 0.03 0.121 0.14115785764623 0.290803912995882 0.1597 0.5406 3064005 Maybridge4_002824 FC(F)(F)c1ncncc1c2nnnn2c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 A09 compound treatment 0.2 0.222 0.52 0.381 0.392 1.08 0.267 0.28715785764623 0.59158328160748 1.2637 0.9474 3064006 Maybridge4_002825 CN(C)/C=C(\C(=S)c1ccccc1)/c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 A10 compound treatment -0.2 -0.178 -0.42 -0.15 -0.139 -0.38 0.3 0.32015785764623 0.659567659444348 -0.0827 -0.0949 3064007 Maybridge4_002826 Clc1ccc(O/C=C/C(=O)c2ccc(Br)cc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 A11 compound treatment 0.28 0.302 0.71 0.364 0.375 1.03 0.516 0.53615785764623 1.10455631437658 1.6416 0.9841 1652788 Maybridge4_002827 CN1C(=O)C(Cc2ccccc2)(Cc3ccccc3)c4ccccc14 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 A12 compound treatment 0.269 0.291 0.68 0.0 0.0105 0.03 0.405 0.42515785764623 0.875881588925292 0.9172 0.8251 3064008 Maybridge4_002828 O=c1[nH]c2ccccc2c(=O)n1CCNCc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 A13 compound treatment -0.125 -0.103 -0.24 -0.033 -0.0225 -0.06 -0.037 -0.0168421423537703 -0.0346970475563951 -0.196 -0.7741 3064009 Maybridge4_002829 C/C(=N\O)/C(=O)Nc1cccc(c1)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 A14 compound treatment 1.0 1.02 2.4 0.429 0.44 1.21 0.862 0.88215785764623 1.81736221533283 3.1342 0.9655 3179381 Maybridge4_002830 Clc1ccc(/C=C(\C#N)/c2c[nH]c3ccccc23)c(Cl)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 A15 compound treatment 0.423 0.445 1.05 0.455 0.466 1.28 0.607 0.62715785764623 1.29202838659339 2.0884 0.9956 3179382 Maybridge4_002831 O=C(/C=C\1/Nc2[nH]c(=S)[nH]c(=O)c2NC1=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 A16 compound treatment 0.069 0.0907 0.21 0.225 0.236 0.65 0.143 0.16315785764623 0.336126831553794 0.6909 0.9092 3064010 Maybridge4_002832 FC(F)(F)c1ccc(/C=C(\C#N)/c2cn(C(=O)C3CCC3)c4ccccc24)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 A17 compound treatment 0.217 0.239 0.56 0.08 0.0905 0.25 1.2 1.22015785764623 2.2942632588217 1.7924 0.7547 1477955 Maybridge4_002833 Cc1c(O)c(C(=O)c2nn[nH]n2)c(=O)n(c3ccccc3)c1c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 A18 compound treatment 0.13 0.152 0.36 0.19 0.201 0.55 0.207 0.22715785764623 0.467975321904084 0.7943 0.9853 1152993 Maybridge4_002834 COc1ccc(CC(=O)NN2C(=O)CSCC2=O)cc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 A19 compound treatment 0.0 0.0217 0.05 0.1 0.111 0.3 0.258 0.27815785764623 0.573042087651971 0.5356 0.8233 3179383 Maybridge4_002835 O=C(C/C(=C\1/CCc2ccccc2C1=O)/c3ccccc3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 A20 compound treatment 0.097 0.119 0.28 0.25 0.261 0.72 0.267 0.28715785764623 0.59158328160748 0.916 0.9446 3179384 Maybridge4_002836 CC1CC(CC(C)(C)C1)NC(=S)NCc2csc3ccccc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 A21 compound treatment 0.5 0.522 1.23 0.429 0.44 1.21 0.5 0.52015785764623 1.071594191789 2.0245 0.9983 1438428 Maybridge4_002837 CC12CCC3C(CC=C4CC(O)CCC34CO)C2CCC1OC(=O)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 A22 compound treatment 0.435 0.457 1.07 0.368 0.379 1.04 0.214 0.23415785764623 0.482396250536147 1.4993 0.9542 3179385 Maybridge4_002838 CC(=O)Nc1ccc(cc1)C2=N/C(=C/c3cn(C(=O)C)c4ccccc34)/C(=O)O2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 A23 mock treatment 0.043 0.0647 0.15 -0.045 -0.0345 -0.09 -0.065 -0.0448421423537703 -0.0923807620846468 -0.0202 -0.1001 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 A24 mock treatment 0.04 0.0617 0.15 0.0 0.0105 0.03 0.195 0.21515785764623 0.443253729963405 0.3564 0.7627 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 B01 compound treatment 0.146 0.168 0.39 0.583 0.594 1.63 0.469 0.48915785764623 1.00773007927558 1.7511 0.8947 1595249 Maybridge4_002839 COc1ccc(cc1)C2C(C(=O)O)c3ccccc3C(=O)N2Cc4ccc(Cl)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 B02 compound treatment 0.192 0.214 0.5 0.04 0.0505 0.14 0.4 0.42015785764623 0.865580925616676 0.8701 0.8611 3064011 Maybridge4_002840 FC(F)(F)c1nnc(Nc2cccnc2)s1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 B03 compound treatment 0.846 0.868 2.04 0.727 0.738 2.03 -0.308 -0.28784214235377 -0.592992998883403 2.0061 0.6831 1011958 Maybridge4_002841 CC(=O)Nc1ccc(Cc2ccc(NC(=O)C)cc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 B04 compound treatment 0.192 0.214 0.5 0.0 0.0105 0.03 0.533 0.55315785764623 1.13957856962587 0.9648 0.7745 3179386 Maybridge4_002842 O=C1N(C2CCCCC2)/C(=N/C3CCCCC3)/SC41CC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 B05 compound treatment 0.0 0.0217 0.05 0.0 0.0105 0.03 0.043 0.0631578576462297 0.130113565381467 0.1213 0.8497 3064012 Maybridge4_002843 CS/C(=N\C#N)/N=c\1/nc(SC)n(C)n1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 B06 compound treatment 0.227 0.249 0.58 0.55 0.561 1.54 0.391 0.41115785764623 0.847039731661166 1.716 0.9263 3179387 Maybridge4_002844 Cc1cc(S)nc(n1)c2ccccn2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 B07 compound treatment -0.15 -0.128 -0.3 0.304 0.315 0.86 -0.333 -0.31284214235377 -0.644496315426484 -0.0474 -0.0424 3064013 Maybridge4_002845 Cc1csc(Nc2c(C)cccc2C)[n+]1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 B08 compound treatment 0.174 0.196 0.46 0.217 0.228 0.63 0.026 0.0461578576462297 0.0950913101321712 0.6816 0.8714 3179388 Maybridge4_002846 Cc1nc(nc(NCCNc2cc(ccn2)C(F)(F)F)c1Cl)c3ccncc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 B09 compound treatment -0.1 -0.0783 -0.18 0.042 0.0525 0.14 -0.108 -0.0878421423537703 -0.180966466538748 -0.1275 -0.431 3064014 Maybridge4_002847 Clc1ccc(/C=C(\C#N)/c2ccccc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 B10 compound treatment 0.818 0.84 1.98 0.524 0.535 1.47 0.447 0.46715785764623 0.96240716071767 2.5441 0.9626 1673007 Maybridge4_002848 COc1ccc(CCNC(=O)C(Sc2ccc(Cl)cc2)c3ccccc3)cc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 B11 compound treatment -0.136 -0.114 -0.27 -0.182 -0.171 -0.47 -0.146 -0.12584214235377 -0.259251507684232 -0.577 -0.9596 1278976 Maybridge4_002849 CSc1nc2ccccc2c(=O)n1CCc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 B12 compound treatment -0.038 -0.0163 -0.04 0.0 0.0105 0.03 0.545 0.56515785764623 1.16430016156655 0.6667 0.5722 3179389 Maybridge4_002850 CCOC(=O)/C(=N\O)/C1=CSC2=NNC(C)(C)N12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 B13 compound treatment 0.632 0.654 1.54 0.0 0.0105 0.03 0.207 0.22715785764623 0.467975321904084 1.1747 0.7307 1697626 Maybridge4_002851 Oc1ccccc1C(=O)Nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 B14 compound treatment 0.115 0.137 0.32 0.407 0.418 1.15 0.222 0.24215785764623 0.498877311829933 1.136 0.8795 1029066 Maybridge4_002852 OC(Cc1cccnc1)(c2ccccc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 B15 compound treatment 0.2 0.222 0.52 0.609 0.62 1.7 0.067 0.0871578576462297 0.179556749262825 1.3876 0.7754 3179390 Maybridge4_002853 Cn/1c(cs\c1=N/C(=S)NCCc2ccccc2)c3ccc(Cl)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 B16 compound treatment 0.217 0.239 0.56 0.0 0.0105 0.03 -0.044 -0.0238421423537703 -0.049117976188458 0.3125 0.5538 1414388 Maybridge4_002854 Cc1ccc2onc(OC(=O)NC(C)(C)C)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 B17 compound treatment -0.042 -0.0203 -0.05 -0.227 -0.216 -0.59 0.25 0.27015785764623 0.556561026358185 -0.0497 -0.0609 3064015 Maybridge4_002855 CS/C(=N\c1ccc(Cl)cc1)/N(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 B18 compound treatment 0.435 0.457 1.07 0.286 0.297 0.81 0.147 0.16715785764623 0.344367362200687 1.2895 0.9266 1450668 Maybridge4_002856 CNC(=O)Nc1cccc(c1)c2cc(no2)c3c(Cl)cccc3Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 B19 compound treatment 1.045 1.07 2.46 0.818 0.829 2.28 0.607 0.62715785764623 1.29202838659339 3.4785 0.969 1567287 Maybridge4_002857 COc1cc(CSc2nnnn2c3ccc(C)cc3C)cc(OC)c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 B20 compound treatment 0.321 0.343 0.81 0.762 0.773 2.12 0.375 0.39515785764623 0.814077609073594 2.161 0.8959 1505699 Maybridge4_002858 COC(=O)c1c(NC(=O)N(C)C)onc1c2c(Cl)cccc2Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 B21 compound treatment 0.091 0.113 0.27 -0.042 -0.0315 -0.09 0.0 0.0201578576462297 0.0415278609273661 0.1271 0.4509 1506761 Maybridge4_002859 NCCSC(=S)NC1CCCCCCC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 B22 compound treatment 0.182 0.204 0.48 0.13 0.141 0.39 -0.057 -0.0368421423537703 -0.0758997007908606 0.4557 0.735 3064016 Maybridge4_002860 CN(C)/C=N/C1NC(=O)N(C)C(=N1)C2CC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 B23 mock treatment -0.045 -0.0233 -0.05 -0.095 -0.0845 -0.23 0.195 0.21515785764623 0.443253729963405 0.0902 0.1793 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 B24 mock treatment -0.161 -0.139 -0.33 0.0 0.0105 0.03 0.06 0.0801578576462297 0.165135820630763 -0.0772 -0.2096 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 C01 compound treatment -0.237 -0.215 -0.51 0.84 0.851 2.34 0.179 0.19915785764623 0.410291607375832 1.2937 0.5332 1030385 Maybridge4_002861 S=C(NC1CCCCC1)C(=S)NC2CCCCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 C02 compound treatment 0.241 0.263 0.62 -0.182 -0.171 -0.47 0.136 0.15615785764623 0.321705902921731 0.2705 0.3216 3064017 Maybridge4_002862 Clc1ccc(cc1)C(=O)c2[n+]([N-]C#N)ccc3ccccc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 C03 compound treatment 0.083 0.105 0.25 0.0 0.0105 0.03 0.967 0.98715785764623 2.03367614481377 1.333 0.6507 3179391 Maybridge4_002863 CCCn1c(n[nH]c1=O)c2cccs2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 C04 compound treatment -0.04 -0.0183 -0.04 0.042 0.0525 0.14 0.0 0.0201578576462297 0.0415278609273661 0.0824 0.5273 3064018 Maybridge4_002864 O=C(/C=C/Sc1ccccn1)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 C05 compound treatment 0.0 0.0217 0.05 0.286 0.297 0.81 0.207 0.22715785764623 0.467975321904084 0.77 0.8183 3179392 Maybridge4_002865 CCNS(=O)(=O)c1ccc(Cl)cc1I 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 C06 compound treatment 0.708 0.73 1.72 0.143 0.154 0.42 0.242 0.26215785764623 0.540079965064398 1.5464 0.8367 3064054 Maybridge4_002866 CC1C(O/C(=N\S(=O)(=O)c2ccc(Cl)cc2)/N1C)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 C07 compound treatment 1.033 1.05 2.44 0.667 0.678 1.86 0.552 0.57215785764623 1.17872109019861 3.1655 0.9623 1049317 Maybridge4_002867 OC(=O)CCNC(=O)Nc1ccccc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 C08 compound treatment 0.185 0.207 0.49 -0.115 -0.104 -0.29 -0.111 -0.0908421423537703 -0.187146864523917 0.0069 0.0116 3064055 Maybridge4_002868 Oc1c([I+]c2ccccc2)c(=O)[nH]c3ccccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 C09 compound treatment -0.219 -0.197 -0.46 -0.115 -0.104 -0.29 -0.213 -0.19284214235377 -0.397280396019691 -0.6631 -0.9823 3064056 Maybridge4_002869 N#CC(Cc1ccccc1)(Cc2ccccc2)C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 C10 compound treatment 0.621 0.643 1.51 0.667 0.678 1.86 0.543 0.56315785764623 1.1601798962431 2.6175 0.9825 1357025 Maybridge4_002870 CC1(C)c2cc(Cl)ccc2-n3c1cc(O)c(c4ccccc4)c3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 C11 compound treatment 0.172 0.194 0.46 0.478 0.489 1.34 0.05 0.0701578576462297 0.14453449401353 1.1215 0.7871 1019915 Maybridge4_002871 Cc1ccc(cc1)C(O)c2nccc3ccccc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 C12 compound treatment -0.185 -0.163 -0.38 0.407 0.418 1.15 0.825 0.84515785764623 1.74113730684907 1.4458 0.6819 3064058 Maybridge4_002872 O/N=C/C(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 C13 compound treatment 0.541 0.563 1.32 0.346 0.357 0.98 0.393 0.41315785764623 0.851159996984613 1.8212 0.9825 3064059 Maybridge4_002873 CC(C)/C(=N/O)/c1ccccc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 C14 compound treatment 0.12 0.142 0.33 -0.027 -0.0165 -0.05 0.588 0.60815785764623 1.25288586602065 0.8896 0.6858 1733383 Maybridge4_002874 CCCCC1(CO)C(=O)N(N(C1=O)c2ccccc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 C15 compound treatment 0.2 0.222 0.52 0.24 0.251 0.69 -0.022 -0.0018421423537703 -0.00379505763054598 0.6963 0.8063 1134906 Maybridge4_002875 NC(=O)NC1C(Oc2ccccc2C1=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 C16 compound treatment -0.077 -0.0553 -0.13 0.36 0.371 1.02 0.121 0.14115785764623 0.290803912995882 0.6806 0.6379 1708436 Maybridge4_002876 CSc1[nH]nc(NS(=O)(=O)c2ccc(Cl)cc2)c1c3ccccn3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 C17 compound treatment 0.304 0.326 0.77 0.0 0.0105 0.03 0.195 0.21515785764623 0.443253729963405 0.7149 0.8073 1325632 Maybridge4_002877 CCCCc1c(O)c2cccc3c4ccccc4n(c1=O)c32 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 C18 compound treatment 23.206 23.2 5.09 32.5 32.5 6.1 0.712 0.73215785764623 1.50834231607434 7.334 0.9066 3179393 Maybridge4_002878 O=C1NCCN1CC/N=C/c2ccc(C#N)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 C19 compound treatment -1.036 -1.01 -2.39 -0.348 -0.337 -0.93 -0.656 -0.63584214235377 -1.3099191651631 -2.6693 -0.9282 3064061 Maybridge4_002879 c1c2ccccc2c3ccc(oc13)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 C20 compound treatment 0.444 0.466 1.1 0.48 0.491 1.35 0.472 0.49215785764623 1.01391047726075 1.996 0.9925 1357662 Maybridge4_002880 CC(C)c1ccc(NN2C(=O)CC(C2=O)c3ccccc3)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 C21 compound treatment 0.114 0.136 0.32 0.24 0.251 0.69 0.133 0.15315785764623 0.315525504936562 0.7639 0.9295 1704922 Maybridge4_002881 COc1cc(C)c2C3CCC4(C)C(O)CCC4C3CCc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 C22 compound treatment 0.3 0.322 0.76 0.192 0.203 0.56 0.083 0.10315785764623 0.212518871850398 0.8809 0.9147 1187010 Maybridge4_002882 Fc1ccc(C(=O)OCCn2ncc3ccccc3c2=O)c(Cl)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 C23 mock treatment 0.138 0.16 0.38 0.038 0.0485 0.13 0.314 0.33415785764623 0.688409516708474 0.6913 0.8691 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 C24 mock treatment -0.133 -0.111 -0.26 0.107 0.118 0.32 -0.098 -0.0778421423537703 -0.160365139921515 -0.0573 -0.1287 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 D01 compound treatment 0.69 0.712 1.67 0.529 0.54 1.48 0.378 0.39815785764623 0.820258007058764 2.2961 0.964 1248994 Maybridge4_002883 CC(C)(C)OC(=O)NC1CCN(CC1)C(=O)CSCC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 D02 compound treatment 0.733 0.755 1.78 0.393 0.404 1.11 0.344 0.36415785764623 0.750213496560172 2.0983 0.9437 3064062 Maybridge4_002884 Cc1ccc(/N=C/2\SC3(CC3)C(=O)N2c4ccc(C)cc4)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 D03 compound treatment 0.76 0.782 1.84 0.833 0.844 2.32 0.469 0.48915785764623 1.00773007927558 2.9817 0.954 3179394 Maybridge4_002885 Clc1cccc(c1)/C(=C/C=C/c2ccccc2)/C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 D04 compound treatment 0.296 0.318 0.75 0.179 0.19 0.52 0.3 0.32015785764623 0.659567659444348 1.1129 0.9896 3064063 Maybridge4_002886 Clc1cccc(/N=C/2\SC3(CC3)C(=O)N2c4cccc(Cl)c4)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 D05 compound treatment 0.04 0.0617 0.15 0.227 0.238 0.65 -0.143 -0.12284214235377 -0.253071109699062 0.3145 0.4399 3179395 Maybridge4_002887 CCc1nn(C)c2c(=O)c(=O)c2n(C)[nH]1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 D06 compound treatment -0.19 -0.168 -0.4 -0.1 -0.0895 -0.25 -0.379 -0.35884214235377 -0.739262417865755 -0.7974 -0.9124 3064064 Maybridge4_002888 CC1=NNC(=O)C1Oc2ccc(Cl)cc2Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 D07 compound treatment 0.067 0.0887 0.21 0.04 0.0505 0.14 0.414 0.43415785764623 0.894422782880802 0.717 0.7719 3179396 Maybridge4_002889 CSC(=N)Nc1c(Cl)cccc1Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 D08 compound treatment 0.536 0.558 1.31 0.4 0.411 1.13 -0.036 -0.0158421423537703 -0.0326369148946718 1.3899 0.8032 3179397 Maybridge4_002890 Cc1nc(nc(NCCNc2ccc(cn2)C(F)(F)F)c1Cl)c3ccncc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 D09 compound treatment 0.3 0.322 0.76 0.625 0.636 1.75 0.063 0.0831578576462297 0.171316218615932 1.544 0.808 3064065 Maybridge4_002891 Cc1cc(O)nc(SCC(=O)c2ccc(F)cc2)n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 D10 compound treatment 0.267 0.289 0.68 0.071 0.0815 0.22 -0.057 -0.0368421423537703 -0.0758997007908606 0.4776 0.6642 1513804 Maybridge4_002892 CCOC(=O)c1c(C)c(ccc1N(C)C)C2NC(=O)NC=C2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 D11 compound treatment -0.294 -0.272 -0.64 -0.4 -0.389 -1.07 -0.486 -0.46584214235377 -0.959696612670145 -1.5418 -0.9797 3064066 Maybridge4_002893 O=C(CSc1nc2ccccc2c(=O)n1Cc3ccco3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 D12 compound treatment 0.109 0.131 0.31 -0.008 0.00255 0.01 0.13 0.15015785764623 0.309345106951392 0.3601 0.8256 3179501 Maybridge4_002894 CC(C)(C)c1ccc(cc1)/C(=N/O)/N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 D13 compound treatment 1.0 1.02 2.4 0.484 0.495 1.36 0.276 0.29615785764623 0.61012447556299 2.5244 0.8928 1669360 Maybridge4_002895 Clc1ccc(cc1)C(=O)Nc2cc(Cl)ccc2C(=O)OCC(=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 D14 compound treatment 0.029 0.0507 0.12 0.071 0.0815 0.22 0.897 0.91715785764623 1.88946685849314 1.289 0.6762 3064067 Maybridge4_002896 CC(C)Nc1nc(cc(c1C#N)C(F)(F)F)c2cccs2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 D15 compound treatment 0.0 0.0217 0.05 0.435 0.446 1.22 -0.24 -0.21984214235377 -0.45290397788622 0.4747 0.3634 3064068 Maybridge4_002897 S=C(NC1CCCCC1)N2CCCCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 D16 compound treatment 0.074 0.0957 0.23 0.37 0.381 1.05 0.167 0.18715785764623 0.385570015435153 0.9562 0.841 1715674 Maybridge4_002898 CN(C)c1nc(cc2C(=O)NC(=O)c21)C(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 D17 compound treatment 0.16 0.182 0.43 0.952 0.963 2.64 0.69 0.71015785764623 1.46301939751643 2.6184 0.8578 3064069 Maybridge4_002899 CN(C)/C(=N/c1cc(C)c(C)cc1C)/NN 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 D18 compound treatment 0.174 0.196 0.46 0.5 0.511 1.4 0.09 0.11015785764623 0.226939800482461 1.2067 0.8078 3179502 Maybridge4_002900 COc1ccc(/N=c/2\scc(C)n2C(=O)c3ccccc3Cl)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 D19 compound treatment 0.536 0.558 1.31 0.583 0.594 1.63 0.214 0.23415785764623 0.482396250536147 1.9775 0.9207 1153907 Maybridge4_002901 COc1ccc(OCC(O)CNC(C)(C)C)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 D20 compound treatment 0.357 0.379 0.89 0.231 0.242 0.66 -0.042 -0.0218421423537703 -0.0449977108650115 0.8715 0.7839 3064070 Maybridge4_002902 Clc1cccc(Cl)c1c2cc(on2)c3ccccn3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 D21 compound treatment 0.207 0.229 0.54 0.115 0.126 0.34 0.129 0.14915785764623 0.307284974289669 0.6871 0.9691 1636805 Maybridge4_002903 Brc1ccc(OCC2CN(C(=O)O2)c3ccccc3)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 D22 compound treatment 0.2 0.222 0.52 0.233 0.244 0.67 0.029 0.0491578576462297 0.101271708117341 0.7459 0.873 3064071 Maybridge4_002904 CC(C)c1nc(/N=C/N(C)C)nc(=O)n1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 D23 mock treatment 0.1 0.122 0.29 0.071 0.0815 0.22 0.054 0.0741578576462297 0.152775024660423 0.3828 0.9709 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 D24 mock treatment 0.25 0.272 0.64 0.033 0.0435 0.12 0.149 0.16915785764623 0.348487627524134 0.6392 0.8666 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 E01 compound treatment 0.406 0.428 1.01 0.25 0.261 0.72 0.069 0.0891578576462297 0.183677014586272 1.1002 0.8813 3179503 Maybridge4_002905 O=C(CSc1ccccn1)Nc2ccccc2C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 E02 compound treatment -0.125 -0.103 -0.24 -0.13 -0.119 -0.33 -0.31 -0.28984214235377 -0.597113264206849 -0.6746 -0.9325 3179504 Maybridge4_002906 N#CC1(N=C2C=CC=CN2N=C1c3ccccc3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 E03 compound treatment -0.292 -0.27 -0.64 -0.227 -0.216 -0.59 0.148 0.16815785764623 0.346427494862411 -0.5106 -0.5448 3064072 Maybridge4_002907 O=C1OC2(CCCCC2)OC(=O)C1=Cc3ccoc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 E04 compound treatment 0.0 0.0217 0.05 0.0 0.0105 0.03 0.115 0.13515785764623 0.278443117025543 0.2069 0.7271 3179505 Maybridge4_002908 FC(F)(F)c1cc(nc(S/C=C/C(=O)c2ccccc2)c1C#N)c3cccs3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 E05 compound treatment -0.083 -0.0613 -0.14 0.577 0.588 1.61 -0.115 -0.0948421423537703 -0.195387395170811 0.736 0.4508 3064073 Maybridge4_002909 CNS(=O)(=O)c1ccc(Br)cc1I 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 E06 compound treatment 0.304 0.326 0.77 0.095 0.106 0.29 -0.379 -0.35884214235377 -0.739262417865755 0.1829 0.1658 3179506 Maybridge4_002910 CC(=O)O[C@@H]1O[C@@H]2CO[C@H](O[C@H]2[C@H](OC(=O)C)[C@H]1OC(=O)C)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 E07 compound treatment -0.093 -0.0713 -0.17 0.0 0.0105 0.03 0.034 0.0541578576462297 0.111572371425957 -0.0158 -0.0774 1547193 Maybridge4_002911 CCNS(=O)(=O)c1cccc2c(N)cccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 E08 compound treatment 0.16 0.182 0.43 0.087 0.0975 0.27 0.029 0.0491578576462297 0.101271708117341 0.4599 0.894 1448662 Maybridge4_002912 CCc1c(O)c(Cc2ccccc2)c(=O)n(c3nccs3)c1c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 E09 compound treatment 0.0 0.0217 0.05 0.095 0.106 0.29 0.069 0.0891578576462297 0.183677014586272 0.3029 0.8728 3179507 Maybridge4_002913 CCOC(=O)C(C#N)C1(C(=NN(C1=O)c2ccccc2)C)c3c(C)nn(c3O)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 E10 compound treatment 0.238 0.26 0.61 0.053 0.0635 0.17 -0.129 -0.10884214235377 -0.224229252434936 0.324 0.4809 3064074 Maybridge4_002914 Fc1ccc(cc1)C(=O)/C=C/S(=O)(=O)c2ccc(Cl)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 E11 compound treatment 0.273 0.295 0.69 0.143 0.154 0.42 0.438 0.45815785764623 0.94386596676216 1.1887 0.955 1495930 Maybridge4_002915 CC(C)C(OC(=O)c1ccccc1)c2nccc3ccccc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 E12 compound treatment 0.419 0.441 1.04 0.783 0.794 2.18 1.568 1.58815785764623 2.57619162902431 3.3447 0.9473 1260619 Maybridge4_002916 COC(=O)c1sc2c(C)cc(Cl)c(C)c2c1C(=O)Oc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 E13 compound treatment 0.156 0.178 0.42 0.208 0.219 0.6 -0.119 -0.0988421423537703 -0.203627925817704 0.4704 0.6194 1268159 Maybridge4_002917 CCn1c(=O)cc(O)c2ccccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 E14 compound treatment 1.37 1.39 2.78 0.56 0.571 1.57 0.063 0.0831578576462297 0.171316218615932 2.6107 0.8162 1134720 Maybridge4_002918 CCCCC1(COC(=O)c2ccc(OC)cc2)C(=O)N(N(C1=O)c3ccccc3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 E15 compound treatment 0.08 0.102 0.24 0.436 0.447 1.23 0.719 0.73915785764623 1.5227632447064 1.7256 0.8759 3063981 Maybridge4_002919 Clc1cc(Cl)c2c(=O)cc(oc2c1)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 E16 compound treatment -0.107 -0.0853 -0.2 0.182 0.193 0.53 -0.206 -0.18584214235377 -0.382859467387628 -0.0315 -0.0461 3063982 Maybridge4_002920 O=C(CSc1nc(SCC(=O)c2ccccc2)c3ccccc3n1)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 E17 compound treatment 0.043 0.0647 0.15 0.095 0.106 0.29 0.214 0.23415785764623 0.482396250536147 0.5338 0.9155 1617223 Maybridge4_002921 Oc1c(Cc2ccccc2)c(=O)n3c4ccccc4c5cccc1c53 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 E18 compound treatment 0.105 0.127 0.3 0.045 0.0555 0.15 0.069 0.0891578576462297 0.183677014586272 0.3662 0.959 3063983 Maybridge4_002922 Clc1ccc(CCN2C(=O)CSC2=S)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 E19 compound treatment 0.364 0.386 0.91 0.773 0.784 2.15 0.0 0.0201578576462297 0.0415278609273661 1.7908 0.7664 3179508 Maybridge4_002923 CCc1c(C)oc2cc3ccccc3c2c1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 E20 compound treatment 0.36 0.382 0.9 -0.05 -0.0395 -0.11 -0.088 -0.0678421423537703 -0.139763813304282 0.3751 0.4099 1212790 Maybridge4_002924 O=C(CSc1nc2ccccc2c(=O)[nH]1)c3ccc(cc3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 E21 compound treatment 0.826 0.848 1.99 0.2 0.211 0.58 0.344 0.36415785764623 0.750213496560172 1.9184 0.869 3179509 Maybridge4_002925 CC(OC(=O)C)C1CCC2C3CC[C@H]4CC(=O)CCC4(C)C3CCC12C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 E22 compound treatment -0.053 -0.0313 -0.07 0.043 0.0535 0.15 0.467 0.48715785764623 1.00360981395214 0.6218 0.6114 1296117 Maybridge4_002926 O=C(OCCn1ncc2ccccc2c1=O)c3cccs3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 E23 mock treatment -0.174 -0.152 -0.36 -0.136 -0.125 -0.34 -0.237 -0.21684214235377 -0.44672357990105 -0.6639 -0.9931 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 E24 mock treatment 0.048 0.0697 0.16 -0.217 -0.206 -0.57 0.176 0.19615785764623 0.404111209390662 4.0E-4 6.0E-4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 F01 compound treatment 0.861 0.883 2.08 0.28 0.291 0.8 0.379 0.39915785764623 0.822318139720487 2.1345 0.9 1646144 Maybridge4_002927 CCCCC1(CN2CCN(Cc3ccccc3)CC2)C(=O)N(N(C1=O)c4ccccc4)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 F02 compound treatment 0.2 0.222 0.52 0.333 0.344 0.94 0.212 0.23215785764623 0.4782759852127 1.1222 0.9512 1353488 Maybridge4_002928 OC(COc1ccc(F)cc1)CS(=O)(=O)Cc2ccc(Cl)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 F03 compound treatment 0.5 0.522 1.23 0.696 0.707 1.94 0.767 0.78715785764623 1.62164961246912 2.7656 0.9837 3064021 Maybridge4_002929 CCc1ccc(cc1)/C(=C/C=C/c2ccccc2)/C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 F04 compound treatment -0.174 -0.152 -0.36 0.1 0.111 0.3 -0.077 -0.0568421423537703 -0.117102354025326 -0.0992 -0.2048 1107774 Maybridge4_002930 Fc1ccc(NC(=S)C#N)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 F05 compound treatment 0.13 0.152 0.36 1.348 1.36 3.2 0.222 0.24215785764623 0.498877311829933 2.3424 0.7186 1733993 Maybridge4_002931 CCc1cccc(CC)c1NC(=S)Nc2ccc(C)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 F06 compound treatment 0.348 0.37 0.87 0.13 0.141 0.39 0.074 0.0941578576462297 0.193977677894888 0.837 0.862 3179510 Maybridge4_002932 FC(F)(F)c1ccc(cc1)C(=O)Nc2ccc(cc2)C3=NCCO3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 F07 compound treatment 0.917 0.939 2.21 0.524 0.535 1.47 0.364 0.38415785764623 0.791416149794638 2.5798 0.9321 3064024 Maybridge4_002933 Cc1cccc(Cl)c1NC(=S)NC(Cc2ccccc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 F08 compound treatment -0.16 -0.138 -0.33 0.0 0.0105 0.03 -0.235 -0.21484214235377 -0.442603314577603 -0.4267 -0.7756 1491434 Maybridge4_002934 C1CN(CCO1)c2nc(ns2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 F09 compound treatment -0.12 -0.0983 -0.23 0.409 0.42 1.15 -0.032 -0.0118421423537703 -0.0243963842477787 0.5179 0.4404 1641045 Maybridge4_002935 CC(C)(CO)NC(=S)NCC1CCCO1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 F10 compound treatment 0.08 0.102 0.24 -0.28 -0.269 -0.74 -0.088 -0.0678421423537703 -0.139763813304282 -0.3701 -0.4682 3179511 Maybridge4_002936 O/N=C/c1c(F)cccc1F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 F11 compound treatment 0.5 0.522 1.23 0.208 0.219 0.6 0.692 0.71215785764623 1.46713966283987 1.9023 0.9489 3179512 Maybridge4_002937 Sc1nc2ccccc2c(=O)n1c3ccc(Cl)c(Cl)c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 F12 compound treatment 0.8 0.822 1.93 0.68 0.691 1.9 0.891 0.91115785764623 1.8771060625228 3.2952 0.9999 3064025 Maybridge4_002938 Cc1cc(nn1c2ccccc2)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 F13 compound treatment 0.571 0.593 1.39 -0.167 -0.156 -0.43 0.393 0.41315785764623 0.851159996984613 1.0482 0.6205 3064027 Maybridge4_002939 Clc1ccc(cc1)C(=O)COC(=O)c2ccccc2Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 F14 compound treatment -0.043 -0.0213 -0.05 0.074 0.0845 0.23 0.103 0.12315785764623 0.253721525084863 0.2516 0.7238 3179513 Maybridge4_002940 CC(C)Sc1nc(cc(c1C#N)C(F)(F)F)c2cccs2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 F15 compound treatment 0.852 0.874 2.06 1.455 1.47 3.31 1.212 1.23215785764623 2.30480050734524 4.4282 0.9782 3179514 Maybridge4_002941 CCOC(=O)c1ccc(NC(=N)SCc2ccc(Cl)cc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 F16 compound treatment 0.269 0.291 0.68 0.091 0.102 0.28 0.111 0.13115785764623 0.27020258637865 0.7119 0.9052 3064028 Maybridge4_002942 Cc1onc(c1N)c2c(Cl)cccc2Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 F17 compound treatment 0.31 0.332 0.78 0.478 0.489 1.34 0.125 0.14515785764623 0.299044443642775 1.3981 0.8842 3064029 Maybridge4_002943 Cc1cc(C)c(NC(=N)NN)cc1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 F18 compound treatment 0.625 0.647 1.52 0.476 0.487 1.34 0.679 0.69915785764623 1.44035793823747 2.4817 0.9986 3179515 Maybridge4_002944 COC(=O)c1c(noc1C(=O)NN)c2c(Cl)cccc2Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 F19 compound treatment 0.32 0.342 0.8 0.381 0.392 1.08 0.097 0.11715785764623 0.241360729114524 1.2245 0.8975 1249379 Maybridge4_002945 COc1c(Cl)cccc1c2cn3ccc(C)cc3n2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 F20 compound treatment -0.393 -0.371 -0.87 -0.318 -0.307 -0.84 -0.5 -0.47984214235377 -0.988538469934271 -1.5628 -0.9976 1721352 Maybridge4_002946 Oc1nsc(Nc2ccccc2)c1C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 F21 compound treatment 0.2 0.222 0.52 0.238 0.249 0.68 0.257 0.27715785764623 0.570981954990248 1.025 0.9935 1132779 Maybridge4_002947 COc1ccc(COCC(O)CS(=O)(=O)c2ccc(OC)c(OC)c2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 F22 compound treatment 0.136 0.158 0.37 -0.105 -0.0945 -0.26 0.026 0.0461578576462297 0.0950913101321712 0.1192 0.2577 3064075 Maybridge4_002948 CC(C)(C)C(=O)OCc1nc(cs1)c2ccc(Cl)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 F23 mock treatment -0.13 -0.108 -0.25 -0.091 -0.0805 -0.22 0.152 0.17215785764623 0.354668025509304 -0.07 -0.143 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 F24 mock treatment -0.038 -0.0163 -0.04 -0.083 -0.0725 -0.2 0.0 0.0201578576462297 0.0415278609273661 -0.1132 -0.5468 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 G01 compound treatment 0.419 0.441 1.04 0.52 0.531 1.46 0.357 0.37715785764623 0.776995221162575 1.8888 0.9685 1511541 Maybridge4_002949 Fc1ccc(NC(=O)C(=S)NC2CCCCC2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 G02 compound treatment -0.051 -0.0293 -0.07 -0.143 -0.132 -0.36 0.31 0.33015785764623 0.680168986061581 0.1427 0.1843 1391130 Maybridge4_002950 Clc1ccc(Nc2nnc3c4ccccc4c5ccccc5c3n2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 G03 compound treatment 0.0 0.0217 0.05 0.0 0.0105 0.03 -0.05 -0.0298421423537703 -0.0614787721587977 0.0106 0.1253 3179516 Maybridge4_002951 CC1C(=NN(C1=O)c2ccccc2)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 G04 compound treatment -0.024 -0.00235 -0.01 0.5 0.511 1.4 0.097 0.11715785764623 0.241360729114524 0.9461 0.6646 3179517 Maybridge4_002952 Cc1ccc2[nH]c(S/C=C/C(=O)c3ccccc3)nc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 G05 compound treatment 0.097 0.119 0.28 0.087 0.0975 0.27 0.833 0.85315785764623 1.75761836814285 1.3307 0.7394 1247714 Maybridge4_002953 CNS(=O)(=O)c1c(I)ccc2ccccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 G06 compound treatment 1.125 1.15 2.55 0.333 0.344 0.94 144.8 144.820157857646 4.98622653566082 4.8932 0.8619 3179612 Maybridge4_002954 CC(=O)N1[C@H](SC(C)(C)[C@@H]1C(=O)O)c2ccc(C)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 G07 compound treatment 0.148 0.17 0.4 0.167 0.178 0.49 0.162 0.18215785764623 0.375269352126537 0.7287 0.9934 1286617 Maybridge4_002955 COc1cc2OC(C)(C)CC(=O)c2cc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 G08 compound treatment 0.379 0.401 0.94 0.185 0.196 0.54 0.324 0.34415785764623 0.709010843325707 1.2637 0.9751 3179613 Maybridge4_002956 CC(=O)OC(C#N)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 G09 compound treatment 0.862 0.884 2.08 1.217 1.23 3.06 -0.097 -0.0768421423537703 -0.158305007259792 2.8731 0.7767 3064077 Maybridge4_002957 OC(=O)CCc1n[nH]c(=O)[nH]c1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 G10 compound treatment 0.536 0.558 1.31 0.464 0.475 1.3 0.487 0.50715785764623 1.0448124671866 2.1134 0.9949 3064078 Maybridge4_002958 Cc1c(cnn1c2ccccc2)c3nnnn3c4ccc(C)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 G11 compound treatment -0.062 -0.0403 -0.09 -0.04 -0.0295 -0.08 0.075 0.0951578576462297 0.196037810556612 0.0117 0.0502 3179614 Maybridge4_002959 O=S(CC#N)c1ccccc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 G12 compound treatment 0.289 0.311 0.73 0.097 0.108 0.3 0.174 0.19415785764623 0.399990944067216 0.8235 0.9316 3179615 Maybridge4_002960 FC(F)(F)c1cccc(OC(=O)c2cc3ccc4ccccc4c3s2)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 G13 compound treatment -0.051 -0.0293 -0.07 -0.04 -0.0295 -0.08 -0.167 -0.14684214235377 -0.302514293580421 -0.2612 -0.8147 3064081 Maybridge4_002961 CC(C)CC(C(O)c1ccccc1)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 G14 compound treatment 0.08 0.102 0.24 0.208 0.219 0.6 -0.056 -0.0358421423537703 -0.0738395681291373 0.4421 0.6796 1388837 Maybridge4_002962 CCCCC1(COC(=O)Nc2cccc(Cl)c2)C(=O)N(N(C1=O)c3ccccc3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 G15 compound treatment 0.36 0.382 0.9 0.522 0.533 1.46 0.625 0.64515785764623 1.32911077450441 2.1306 0.9813 3064082 Maybridge4_002963 NC1=NC(C(N1)C(=O)c2ccccc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 G16 compound treatment 0.12 0.142 0.33 0.043 0.0535 0.15 0.095 0.11515785764623 0.237240463791077 0.4143 0.9531 3179616 Maybridge4_002964 CSc1nc2ccccc2c(=O)n1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 G17 compound treatment 0.957 0.979 2.3 0.864 0.875 2.4 0.5 0.52015785764623 1.071594191789 3.3353 0.954 3179617 Maybridge4_002965 O=c1ss/c(=N/Cc2ccccc2)/n1Cc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 G18 compound treatment 0.636 0.658 1.55 0.167 0.178 0.49 1.0 1.02015785764623 2.10166052265064 2.3883 0.8996 3064083 Maybridge4_002966 S=C(NCC1CC1)NCc2csc3ccccc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 G19 compound treatment 0.24 0.262 0.62 0.524 0.535 1.47 0.29 0.31015785764623 0.638966332827116 1.5723 0.9163 1378931 Maybridge4_002967 C(NC1CCCCC1)C(CNC2CCCCC2)OCc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 G20 compound treatment 0.261 0.283 0.66 0.125 0.136 0.37 0.118 0.13815785764623 0.284623515010712 0.7633 0.9382 3064084 Maybridge4_002968 CC(C)(C)c1ccc(NC(=O)c2cnccn2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 G21 compound treatment 0.682 0.704 1.66 0.125 0.136 0.37 0.343 0.36315785764623 0.748153363898449 1.6027 0.8643 1050158 Maybridge4_002969 COc1ccc2C3CCC4(C)C(CCC4=O)C3CCc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 G22 compound treatment 0.348 0.37 0.87 0.667 0.678 1.86 0.485 0.50515785764623 1.04069220186315 2.1778 0.9455 1218870 Maybridge4_002970 O=C(Nc1cccnc1)c2cc3CCc4ccccc4-c3s2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 G23 mock treatment 0.083 0.105 0.25 0.043 0.0535 0.15 -0.184 -0.16384214235377 -0.337536548829716 0.0322 0.0727 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 G24 mock treatment -0.133 -0.111 -0.26 0.042 0.0525 0.14 -0.204 -0.18384214235377 -0.378739202064182 -0.2865 -0.5937 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 H01 compound treatment 0.036 0.0577 0.14 -0.065 -0.0545 -0.15 -0.147 -0.12684214235377 -0.261311640345955 -0.159 -0.4813 1264780 Maybridge4_002971 COc1ccc(NC(=O)C2CC(=C(C)CC2C(=O)O)C)c(n1)N3CCOCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 H02 compound treatment 0.452 0.474 1.11 0.4 0.411 1.13 0.4 0.42015785764623 0.865580925616676 1.7943 0.9933 1569864 Maybridge4_002972 COc1ccc(COCC(O)CS(=O)(=O)Cc2ccc(C)cc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 H03 compound treatment 0.259 0.281 0.66 0.407 0.418 1.15 0.0 0.0201578576462297 0.0415278609273661 1.0676 0.8061 1169171 Maybridge4_002973 OCCNN1C(=O)c2cccc3cccc(C1=O)c23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 H04 compound treatment 0.036 0.0577 0.14 -0.222 -0.211 -0.58 -0.114 -0.0938421423537703 -0.193327262509087 -0.3688 -0.588 1600308 Maybridge4_002974 Cc1onc(c1C2=NCCO2)c3ccccc3Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 H05 compound treatment -0.32 -0.298 -0.7 0.318 0.329 0.9 -0.061 -0.0408421423537703 -0.0841402314377537 0.0674 0.0588 3179618 Maybridge4_002975 Cc1cccc(C)c1Nc2nc3c(C)cc(C)c(C)c3s2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 H06 compound treatment 0.125 0.147 0.34 0.238 0.249 0.68 0.786 0.80615785764623 1.66079213304186 1.5523 0.8489 1417835 Maybridge4_002976 OC1CCCCC1S(=O)(=O)Cc2ccc(Cl)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 H07 compound treatment 0.148 0.17 0.4 0.087 0.0975 0.27 0.24 0.26015785764623 0.535959699740952 0.6946 0.9648 3064223 Maybridge4_002977 CCC(CO)NC(=S)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 H08 compound treatment 0.185 0.207 0.49 0.16 0.171 0.47 -0.059 -0.0388421423537703 -0.0800199661143071 0.505 0.7427 3179619 Maybridge4_002978 Clc1ccc2oc(=S)n(Cc3ccccc3)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 H09 compound treatment 1.385 1.41 2.8 1.207 1.22 3.04 1.323 1.34315785764623 2.39753852692062 4.756 0.9953 3064225 Maybridge4_002979 CNC(=S)NCCc1ccccc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 H10 compound treatment -0.147 -0.125 -0.29 0.071 0.0815 0.22 -0.125 -0.10484214235377 -0.215988721788043 -0.1656 -0.3862 3179620 Maybridge4_002980 O=C(OCc1ccc2OCOc2c1)OCc3ccc4OCOc4c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 H11 compound treatment 0.818 0.84 1.98 0.25 0.261 0.72 0.688 0.70815785764623 1.45889913219298 2.396 0.9367 3179621 Maybridge4_002981 Cc1cc(C)nc(NC(=S)c2ccc(NC(=O)/C=C/C(=O)O)cc2)n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 H12 compound treatment 1.333 1.35 2.75 1.0 1.01 2.78 0.229 0.24915785764623 0.513298240461996 3.4871 0.8847 3064227 Maybridge4_002982 NC(=N)c1cc(cc(c1)C(F)(F)F)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 H13 compound treatment 0.161 0.183 0.43 0.423 0.434 1.19 0.414 0.43415785764623 0.894422782880802 1.4523 0.9367 1447884 Maybridge4_002983 COc1cccc(C(=O)OCC(=O)c2ccccc2)c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 H14 compound treatment 0.348 0.37 0.87 0.111 0.122 0.33 -0.114 -0.0938421423537703 -0.193327262509087 0.5833 0.6131 3179622 Maybridge4_002984 CCOC(=O)c1cc(nc(S)c1C#N)C(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 H15 compound treatment -0.182 -0.16 -0.38 -0.308 -0.297 -0.82 -0.076 -0.0558421423537703 -0.115042221363603 -0.7561 -0.8332 2077819 Maybridge4_002985 C[n+]1c(NC2CCCCC2)scc1c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 H16 compound treatment 0.167 0.189 0.44 0.0 0.0105 0.03 0.0 0.0201578576462297 0.0415278609273661 0.2969 0.6648 1009495 Maybridge4_002986 CC(C)(C)C1=CC(=O)C(=CC1=O)C(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 H17 compound treatment 0.057 0.0787 0.19 0.043 0.0535 0.15 -0.096 -0.0758421423537703 -0.156244874598068 0.1016 0.3584 3179623 Maybridge4_002987 CCc1ccc(NC(=N)NC(=N)N)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 H18 compound treatment 1.217 1.24 2.64 0.156 0.167 0.46 0.256 0.27615785764623 0.568921822328524 2.1169 0.7728 1395086 Maybridge4_002988 Cc1nc(nc(O)c1Cl)C2(CC3CC4CC(C3)C2)C4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 H19 compound treatment 0.214 0.236 0.55 0.038 0.0485 0.13 -0.037 -0.0168421423537703 -0.0346970475563951 0.377 0.66 1725570 Maybridge4_002989 CC(C)(C)C(=O)Nc1ccc(cc1)c2cc3cc(Cl)ccc3o2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 H20 compound treatment 0.107 0.129 0.3 0.25 0.261 0.72 -0.113 -0.0928421423537703 -0.191267129847364 0.4776 0.5967 1661405 Maybridge4_002990 Cc1ccc(NC(=S)C(C#N)C(=O)N)cc1Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 H21 compound treatment 0.296 0.318 0.75 0.24 0.251 0.69 0.333 0.35315785764623 0.727552037281216 1.249 0.9994 1723738 Maybridge4_002991 Clc1ccc(N2C(CC(=O)NC2=S)c3ccccc3)c(Cl)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 H22 compound treatment -0.103 -0.0813 -0.19 -0.111 -0.1 -0.28 -0.062 -0.0418421423537703 -0.086200364099477 -0.3196 -0.9217 3179624 Maybridge4_002992 OCc1noc(n1)c2ccc(Cl)c(Cl)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 H23 mock treatment 0.067 0.0887 0.21 -0.08 -0.0695 -0.19 0.069 0.0891578576462297 0.183677014586272 0.1163 0.3449 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 H24 mock treatment -0.051 -0.0293 -0.07 -0.091 -0.0805 -0.22 -0.096 -0.0758421423537703 -0.156244874598068 -0.2577 -0.9224 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 I01 compound treatment 0.733 0.755 1.78 0.917 0.928 2.55 0.143 0.16315785764623 0.336126831553794 2.6905 0.8612 1401560 Maybridge4_002993 Clc1ccc(NC(=O)Nc2ccccc2)c(SCc3ccccc3)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 I02 compound treatment 0.154 0.176 0.41 -0.038 -0.0275 -0.08 0.135 0.15515785764623 0.319645770260008 0.3796 0.7191 1509609 Maybridge4_002994 CCSc1nnc2nc3c4ccccc4c5ccccc5c3nn12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 I03 compound treatment 0.12 0.142 0.33 0.174 0.185 0.51 0.049 0.0691578576462297 0.142474361351806 0.5674 0.9104 3179625 Maybridge4_002995 O=C/1N(N=C(Nc2ccccc2)\C1=C\Nc3ccccc3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 I04 compound treatment -0.222 -0.2 -0.47 -0.167 -0.156 -0.43 0.116 0.13615785764623 0.280503249687266 -0.3584 -0.5142 3064579 Maybridge4_002996 Cn1cnnc1S/C=C/C(=O)c2ccc(Cl)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 I05 compound treatment 0.0 0.0217 0.05 -0.048 -0.0375 -0.1 -0.206 -0.18584214235377 -0.382859467387628 -0.2511 -0.6281 1063036 Maybridge4_002997 COc1cc(c(OC)cc1C(C)(C)C)C(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 I06 compound treatment 0.895 0.917 2.16 0.571 0.582 1.6 0.448 0.46815785764623 0.964467293379393 2.7244 0.9553 3179626 Maybridge4_002998 CSc1ccc(cc1)C2N[C@@H](C(=O)O)C(C)(C)S2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 I07 compound treatment 0.391 0.413 0.97 0.13 0.141 0.39 0.111 0.13115785764623 0.27020258637865 0.9394 0.8705 1248980 Maybridge4_002999 CCNS(=O)(=O)c1ccc(cc1)c2oc3cc(ccc3c2Cl)S(=O)(=O)NCC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 I08 compound treatment -0.556 -0.534 -1.26 -0.6 -0.589 -1.62 -0.345 -0.32484214235377 -0.669217907367164 -2.0472 -0.9492 3064580 Maybridge4_003000 O=C/1N2CCCCSC2=N\C1=C\c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 I09 compound treatment 0.174 0.196 0.46 0.238 0.249 0.68 -0.286 -0.26584214235377 -0.54767008032549 0.3438 0.3476 1326747 Maybridge4_003001 CN(C)c1ccc(cc1)C2Nc3[nH]nc(C)c3C4=C2C(=O)CCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 I10 compound treatment 0.077 0.0987 0.23 0.136 0.147 0.4 0.242 0.26215785764623 0.540079965064398 0.6783 0.952 3179627 Maybridge4_003002 S=c1[nH]nc(c2ccccc2)c(c1C#N)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 I11 compound treatment 0.087 0.109 0.26 -0.13 -0.119 -0.33 -0.03 -0.0098421423537703 -0.0202761189243322 -0.0536 -0.1288 3063889 Maybridge4_003003 COc1ccc2CC(=O)CCc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 I12 compound treatment 0.571 0.593 1.39 0.333 0.344 0.94 1.152 1.17215785764623 2.25103966971675 2.6496 0.9426 1333404 Maybridge4_003004 CCCC1C2C(ON1c3ccc(Cl)c(Cl)c3)C(=O)N(C2=O)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 I13 compound treatment 0.022 0.0437 0.1 0.115 0.126 0.34 0.0 0.0201578576462297 0.0415278609273661 0.2824 0.7795 3063891 Maybridge4_003005 CC(C)CC(C(=O)c1ccccc1)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 I14 compound treatment 0.042 0.0637 0.15 0.217 0.228 0.63 0.294 0.31415785764623 0.647206863474009 0.8211 0.9001 1366549 Maybridge4_003006 Clc1cc(Cl)cc(c1)N2C(=O)CC(C2=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 I15 compound treatment -0.346 -0.324 -0.76 -0.292 -0.281 -0.77 -0.306 -0.28584214235377 -0.588872733559956 -1.227 -0.9929 1552090 Maybridge4_003007 O=c1c(coc2ccccc12)c3nnn[nH]3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 I16 compound treatment 0.192 0.214 0.5 0.1 0.111 0.3 -0.33 -0.30984214235377 -0.638315917441315 0.097 0.1119 1232818 Maybridge4_003008 CSc1nc2ccccc2c(=O)n1CC(=O)C(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 I17 compound treatment -0.167 -0.145 -0.34 -0.095 -0.0845 -0.23 -0.182 -0.16184214235377 -0.33341628350627 -0.5239 -0.9867 3063892 Maybridge4_003009 COc1cc2ccc(=O)oc2cc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 I18 compound treatment 0.0 0.0217 0.05 0.0 0.0105 0.03 0.097 0.11715785764623 0.241360729114524 0.1855 0.7468 3063893 Maybridge4_003010 CN/1\C(=N/C(=O)C)\NC(=O)\C1=C/c2cccs2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 I19 compound treatment 0.273 0.295 0.69 0.2 0.211 0.58 -0.038 -0.0178421423537703 -0.0367571802181184 0.713 0.789 1630014 Maybridge4_003011 NC(CCc1ccccc1Cl)c2ccc3OCCOc3c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 I20 compound treatment 0.545 0.567 1.33 0.333 0.344 0.94 0.467 0.48715785764623 1.00360981395214 1.8941 0.988 1530797 Maybridge4_003012 CCC1(CC)COC2(OC1)C(=O)Nc3ccc(F)cc32 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 I21 compound treatment 0.364 0.386 0.91 0.043 0.0535 0.15 0.379 0.39915785764623 0.822318139720487 1.0835 0.8786 3063895 Maybridge4_003013 Cc1cc(oc2cc3ccccc3c12)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 I22 compound treatment 0.12 0.142 0.33 0.3 0.311 0.85 0.613 0.63315785764623 1.30438918256373 1.4381 0.9023 3179717 Maybridge4_003014 Cc1cccc(c1)n2ncc3ccccc3c2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 I23 mock treatment -0.08 -0.0583 -0.14 -0.087 -0.0765 -0.21 0.267 0.28715785764623 0.59158328160748 0.141 0.2194 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 I24 mock treatment 0.095 0.117 0.27 -0.045 -0.0345 -0.09 0.306 0.32615785764623 0.671928455414688 0.4917 0.6718 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 J01 compound treatment 1.515 1.54 2.9 0.739 0.75 2.06 1.0 1.02015785764623 2.10166052265064 4.0788 0.9867 1715355 Maybridge4_003015 OC(=O)COCC(=O)Nc1cnccn1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 J02 compound treatment 0.375 0.397 0.93 0.273 0.284 0.78 0.37 0.39015785764623 0.803776945764978 1.4526 0.9968 1137874 Maybridge4_003016 Cc1cccc(C)c1n2c(n[nH]c2=S)C3CC4CCC3O4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 J03 compound treatment 0.56 0.582 1.37 0.478 0.489 1.34 0.577 0.59715785764623 1.2302244067417 2.2753 0.999 1593696 Maybridge4_003017 CN(C)N1C(=O)c2cccc3cccc(C1=O)c23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 J04 compound treatment 0.069 0.0907 0.21 0.318 0.329 0.9 -0.037 -0.0168421423537703 -0.0346970475563951 0.6243 0.6726 3063897 Maybridge4_003018 CC(=O)Nc1ccc(Br)c(c1)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 J05 compound treatment 0.2 0.222 0.52 0.238 0.249 0.68 0.357 0.37715785764623 0.776995221162575 1.1439 0.9875 1249809 Maybridge4_003019 CC(C)c1ccc(Nc2nnns2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 J06 compound treatment 0.13 0.152 0.36 0.318 0.329 0.9 0.192 0.21215785764623 0.437073331978235 0.9795 0.9201 1591476 Maybridge4_003020 CCN(CC)c1nc2ccccc2c(=O)s1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 J07 compound treatment 0.318 0.34 0.8 0.571 0.582 1.6 0.179 0.19915785764623 0.410291607375832 1.6208 0.8842 1593840 Maybridge4_003021 CCN(CC)C(=S)Oc1ccccc1C(=O)Nc2ccc(Cl)c(Cl)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 J08 compound treatment 0.083 0.105 0.25 -0.04 -0.0295 -0.08 0.0 0.0201578576462297 0.0415278609273661 0.1194 0.4549 3063932 Maybridge4_003022 Clc1cc(Cl)cc(Oc2nc(ns2)c3ccccc3)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 J09 compound treatment 0.731 0.753 1.77 0.727 0.738 2.03 0.588 0.60815785764623 1.25288586602065 2.9157 0.9822 1389101 Maybridge4_003023 OC(=O)CCC(=O)Nc1cccc(F)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 J10 compound treatment 0.625 0.647 1.52 0.762 0.773 2.12 0.765 0.78515785764623 1.61752934714567 3.0377 0.9889 3063933 Maybridge4_003024 Cc1nc(S)c(C#N)c(C)c1CCC#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 J11 compound treatment 0.4 0.422 0.99 0.55 0.561 1.54 0.485 0.50515785764623 1.04069220186315 2.0628 0.979 3179718 Maybridge4_003025 Cc1nnc(Nc2cccc(Cl)c2C)s1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 J12 compound treatment 0.538 0.56 1.32 0.125 0.136 0.37 0.814 0.83415785764623 1.71847584757011 1.9673 0.8956 3063934 Maybridge4_003026 CNC(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 J13 compound treatment 0.806 0.828 1.95 0.087 0.0975 0.27 0.115 0.13515785764623 0.278443117025543 1.4396 0.7252 1446584 Maybridge4_003027 Cc1cc(Br)ccc1NC(=S)Nc2cccc(NC(=O)c3ccccc3O)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 J14 compound treatment 0.269 0.291 0.68 0.182 0.193 0.53 0.233 0.25315785764623 0.521538771108889 1.0013 0.9917 3179719 Maybridge4_003028 CCOC(=O)c1cc(nc(O)c1C#N)c2ccc(Cl)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 J15 compound treatment 0.333 0.355 0.83 0.364 0.375 1.03 0.36 0.38015785764623 0.783175619147745 1.528 0.9929 3063936 Maybridge4_003029 O=c1cc(nc2scc(c3ccccc3)n12)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 J16 compound treatment -0.033 -0.0113 -0.03 -0.174 -0.163 -0.45 -0.25 -0.22984214235377 -0.473505304503453 -0.5481 -0.8391 3179720 Maybridge4_003030 CCOC(=O)NC(=S)Nc1ccc(cc1)C(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 J17 compound treatment -0.583 -0.561 -1.32 -0.545 -0.534 -1.47 -0.765 -0.74484214235377 -1.53447362529094 -2.4962 -0.9981 3063937 Maybridge4_003031 Cc1nc(S)nc(O)c1CC=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 J18 compound treatment 0.182 0.204 0.48 0.455 0.466 1.28 0.48 0.50015785764623 1.03039153855454 1.61 0.941 3179721 Maybridge4_003032 Sc1nnc([nH]1)C2(CC3CC4CC(C3)C2)C4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 J19 compound treatment 0.304 0.326 0.77 0.143 0.154 0.42 0.483 0.50315785764623 1.03657193653971 1.2844 0.947 3063939 Maybridge4_003033 COc1ccc(CCn2c(=S)[nH]c3cc(ccc23)C(F)(F)F)cc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 J20 compound treatment 0.13 0.152 0.36 0.136 0.147 0.4 0.125 0.14515785764623 0.299044443642775 0.6111 0.9929 3179722 Maybridge4_003034 N#Cc1ccc(cc1)C2SCCCS2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 J21 compound treatment -0.04 -0.0183 -0.04 0.071 0.0815 0.22 -0.125 -0.10484214235377 -0.215988721788043 -0.0203 -0.0645 3179723 Maybridge4_003035 FC(F)(F)c1cccc(c1)N2C(CC(=O)NC2=S)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 J22 compound treatment 0.208 0.23 0.54 0.364 0.375 1.03 0.485 0.50515785764623 1.04069220186315 1.5069 0.9659 3063940 Maybridge4_003036 Oc1nnc(n2cccc12)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 J23 mock treatment 0.043 0.0647 0.15 0.083 0.0935 0.26 0.118 0.13815785764623 0.284623515010712 0.4005 0.9708 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 J24 mock treatment -0.143 -0.121 -0.29 -0.083 -0.0725 -0.2 -0.306 -0.28584214235377 -0.588872733559956 -0.6197 -0.906 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 K01 compound treatment -0.143 -0.121 -0.29 0.269 0.28 0.77 0.276 0.29615785764623 0.61012447556299 0.6309 0.6176 1466072 Maybridge4_003037 CC(C)(C)c1ccc(CSCC(=O)Nc2ccccc2C#N)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 K02 compound treatment 0.16 0.182 0.43 0.16 0.171 0.47 -0.024 -0.0038421423537703 -0.00791532295399254 0.5127 0.8084 1417054 Maybridge4_003038 COc1ccc(Cc2nc(n[nH]c2=S)c3ccccc3)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 K03 compound treatment 0.2 0.222 0.52 0.208 0.219 0.6 0.097 0.11715785764623 0.241360729114524 0.7871 0.947 1566854 Maybridge4_003039 Cc1ccc(C(=O)Nc2ccccc2)c(C)n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 K04 compound treatment 0.167 0.189 0.44 0.318 0.329 0.9 0.029 0.0491578576462297 0.101271708117341 0.8359 0.8268 1404328 Maybridge4_003040 CCC1(CC)C(=O)c2cc3ccccc3cc2C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 K05 compound treatment 0.417 0.439 1.03 0.136 0.147 0.4 0.067 0.0871578576462297 0.179556749262825 0.9319 0.8305 1489684 Maybridge4_003041 CNC(=O)c1ccccc1Sc2ccccc2C(=O)NC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 K06 compound treatment -0.846 -0.824 -1.94 -0.542 -0.531 -1.46 -0.44 -0.41984214235377 -0.864930510230875 -2.4621 -0.9554 3179724 Maybridge4_003042 NC(=N)/N=C(\N)/Nc1ccc(Cl)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 K07 compound treatment -0.038 -0.0163 -0.04 -0.048 -0.0375 -0.1 -0.156 -0.13584214235377 -0.279852834301465 -0.2432 -0.8089 3063986 Maybridge4_003043 COC(=O)c1c2ccccc2c(C)c3ccccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 K08 compound treatment 0.217 0.239 0.56 0.083 0.0935 0.26 0.29 0.31015785764623 0.638966332827116 0.8414 0.947 3179725 Maybridge4_003044 COc1ccc(/C=C\2/N=C3SC(C)C(=O)N3C2=O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 K09 compound treatment 0.217 0.239 0.56 0.455 0.466 1.28 0.242 0.26215785764623 0.540079965064398 1.3745 0.9177 3063988 Maybridge4_003045 C/C(=C\c1ccccc1)/C(=N/O)/C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 K10 compound treatment -0.009 0.0127 0.03 -0.217 -0.206 -0.57 -0.059 -0.0388421423537703 -0.0800199661143071 -0.3565 -0.6215 3179726 Maybridge4_003046 N#C/C(=C\C(=C\N1CCOCC1)\c2ccccc2)/c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 K11 compound treatment 1.375 1.4 2.79 0.783 0.794 2.18 0.406 0.42615785764623 0.877941721587016 3.375 0.9256 1700846 Maybridge4_003047 CC(C)c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)n2ccnc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 K12 compound treatment 0.4 0.422 0.99 0.333 0.344 0.94 0.442 0.46215785764623 0.952106497409053 1.6674 0.9998 1550463 Maybridge4_003048 O=C1CSCC(=O)N1c2cccnc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 K13 compound treatment 0.25 0.272 0.64 0.346 0.357 0.98 0.167 0.18715785764623 0.385570015435153 1.1572 0.9396 1209004 Maybridge4_003049 COC(=O)C1=C(O)C2(CC(=C(O)C(C1)(C2)C(=O)O)C(=O)OC)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 K14 compound treatment 0.308 0.33 0.78 0.28 0.291 0.8 0.59 0.61015785764623 1.2570061313441 1.6344 0.9735 3063990 Maybridge4_003050 FC(F)(F)Oc1ccc(/N=c/2\[nH]c(=O)c3ccccc3o2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 K15 compound treatment 0.038 0.0597 0.14 0.114 0.125 0.34 0.061 0.0811578576462297 0.167195953292486 0.3751 0.9242 3179727 Maybridge4_003051 FC(F)(F)c1ccc(Oc2ccc(Oc3ccc(cn3)C(F)(F)F)cc2)nc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 K16 compound treatment 0.4 0.422 0.99 0.739 0.75 2.06 0.323 0.34315785764623 0.706950710663984 2.1699 0.9069 3063992 Maybridge4_003052 COC(=O)/C=C\1/NCC(CNC1=O)OC(=O)c2ccc(cc2)C(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 K17 compound treatment 0.087 0.109 0.26 0.19 0.201 0.55 0.133 0.15315785764623 0.315525504936562 0.6479 0.9465 1628564 Maybridge4_003053 C1Cc2nc(ccc2-c3ccccc13)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 K18 compound treatment 0.385 0.407 0.96 0.208 0.219 0.6 0.538 0.55815785764623 1.14987923293449 1.5629 0.9696 3179728 Maybridge4_003054 CC1CC(CC(C)(C)C1)NC(=S)Nc2ccc(I)cc2F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 K19 compound treatment -0.143 -0.121 -0.29 0.095 0.106 0.29 -0.038 -0.0178421423537703 -0.0367571802181184 -0.0186 -0.0455 3063993 Maybridge4_003055 Cn1c(=O)n(C)c2ncn(CCCCn3cnc4n(C)c(=O)n(C)c(=O)c34)c2c1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 K20 compound treatment -0.36 -0.338 -0.8 -0.174 -0.163 -0.45 -0.265 -0.24484214235377 -0.504407294429302 -1.0101 -0.9676 3179729 Maybridge4_003056 CSc1cccc(c1)N2C(=O)C3CC=C(C)CC3C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 K21 compound treatment 0.682 0.704 1.66 0.545 0.556 1.53 0.541 0.56115785764623 1.15605963091966 2.5045 0.9895 1568172 Maybridge4_003057 OCC(C(O)c1ccccc1)N2C(=O)c3ccccc3C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 K22 compound treatment 0.633 0.655 1.54 2.2 2.21 3.88 2.844 2.86415785764623 3.16591233103865 4.9566 0.9462 1396421 Maybridge4_003058 NNC(=O)c1cc2CCc3ccccc3-c2s1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 K23 mock treatment 0.13 0.152 0.36 -0.087 -0.0765 -0.21 0.152 0.17215785764623 0.354668025509304 0.2895 0.531 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 K24 mock treatment 0.2 0.222 0.52 0.231 0.242 0.66 0.617 0.63715785764623 1.31262971321063 1.4421 0.9241 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 L01 compound treatment -0.029 -0.00735 -0.02 0.107 0.118 0.32 0.034 0.0541578576462297 0.111572371425957 0.2409 0.7041 3179730 Maybridge4_003059 Cc1c(sc2nc(nn12)C(F)(F)F)C(=O)Cc3c(O)c4ccccc4oc3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 L02 compound treatment 0.167 0.189 0.44 0.125 0.136 0.37 -0.174 -0.15384214235377 -0.316935222212484 0.2883 0.4365 3063994 Maybridge4_003060 FC(F)(F)c1cc(cc(c1)C(F)(F)F)N2C(=O)CC3(CCCC3)C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 L03 compound treatment -0.136 -0.114 -0.27 0.167 0.178 0.49 -0.038 -0.0178421423537703 -0.0367571802181184 0.1051 0.1883 3179731 Maybridge4_003061 CCOc1ccc(Br)cc1/C=N/c2ccc3OCOc3c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 L04 compound treatment 0.333 0.355 0.83 0.167 0.178 0.49 0.1 0.12015785764623 0.247541127099694 0.9063 0.9084 1505741 Maybridge4_003062 CC(C)c1ccc(NS(=O)(=O)c2ccc(cc2)N3C(=O)CCC3=O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 L05 compound treatment 0.5 0.522 1.23 0.12 0.131 0.36 -0.172 -0.15184214235377 -0.312814956889037 0.735 0.5584 3064031 Maybridge4_003063 Nc1ccccc1NC(=S)Nc2ccccc2C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 L06 compound treatment 0.087 0.109 0.26 0.045 0.0555 0.15 -0.031 -0.0108421423537703 -0.0223362515860555 0.2228 0.7463 3064032 Maybridge4_003064 CN(C)c1nc2ccccc2c(=O)s1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 L07 compound treatment 0.321 0.343 0.81 0.12 0.131 0.36 -0.066 -0.0458421423537703 -0.0944408947463701 0.618 0.6964 3179732 Maybridge4_003065 CCN(CC)C(=S)Oc1ccc(I)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 L08 compound treatment -0.036 -0.0143 -0.03 0.042 0.0525 0.14 -0.057 -0.0368421423537703 -0.0758997007908606 0.0201 0.1204 3179733 Maybridge4_003066 FC(F)(F)c1cc(Cl)c2nc(cn2c1)C(=O)NC(=O)Nc3ccc(Cl)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 L09 compound treatment 0.077 0.0987 0.23 0.174 0.185 0.51 0.438 0.45815785764623 0.94386596676216 0.9717 0.8863 1015049 Maybridge4_003067 CC(=O)Nc1ccc(Cl)c(Cl)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 L10 compound treatment 0.161 0.183 0.43 0.154 0.165 0.45 0.061 0.0811578576462297 0.167195953292486 0.6056 0.9379 3064035 Maybridge4_003068 CCOC(=O)/C(=N/O)/C1=NN=C(N)SC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 L11 compound treatment 0.172 0.194 0.46 0.071 0.0815 0.22 0.209 0.22915785764623 0.47209558722753 0.6649 0.9592 3179734 Maybridge4_003069 CC(C)Nc1nnc(C)s1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 L12 compound treatment 0.651 0.673 1.58 0.194 0.205 0.56 0.178 0.19815785764623 0.408231474714109 1.4738 0.8528 3064037 Maybridge4_003070 CN(C)C(=O)Nc1cc(C)n(n1)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 L13 compound treatment 0.091 0.113 0.27 0.25 0.261 0.72 -0.103 -0.0828421423537703 -0.170665803230131 0.4678 0.598 3179735 Maybridge4_003071 Cc1cccc(C)c1/N=C/2\NC(C)(CO)CS2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 L14 compound treatment 0.12 0.142 0.33 0.185 0.196 0.54 0.366 0.38615785764623 0.795536415118084 0.9619 0.9466 1316254 Maybridge4_003072 Cc1cc2C(=O)NC(=O)c2c(Sc3ccc(Cl)cc3)n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 L15 compound treatment 0.043 0.0647 0.15 0.043 0.0535 0.15 0.406 0.42615785764623 0.877941721587016 0.6796 0.7526 3064038 Maybridge4_003073 Clc1ccc(cc1)c2csc3nc(cc(=O)n23)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 L16 compound treatment 0.348 0.37 0.87 0.68 0.691 1.9 0.154 0.17415785764623 0.35878829083275 1.8047 0.8521 1158628 Maybridge4_003074 CNC(=O)Nc1ccc(cc1Br)C(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 L17 compound treatment 0.261 0.283 0.66 0.4 0.411 1.13 0.889 0.90915785764623 1.87298579719936 2.1166 0.9261 3064039 Maybridge4_003075 FC(F)(F)c1cc(cc(c1)C(F)(F)F)n2c(S)nc3ccccc3c2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 L18 compound treatment 0.16 0.182 0.43 0.036 0.0465 0.13 0.406 0.42615785764623 0.877941721587016 0.8274 0.8402 1188106 Maybridge4_003076 Clc1cccc(Cl)c1c2nscc2NC(=O)NN3CCCCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 L19 compound treatment 0.5 0.522 1.23 0.417 0.428 1.17 0.412 0.43215785764623 0.890302517557355 1.9008 0.991 3064040 Maybridge4_003077 FC(F)(F)c1cc(cc(c1)C(F)(F)F)c2cn3ccccc3n2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 L20 compound treatment 0.344 0.366 0.86 0.542 0.553 1.52 0.167 0.18715785764623 0.385570015435153 1.5958 0.893 3178150 Maybridge4_003078 CNC(=O)Oc1ccc(cc1)c2nc(CSc3ccc(Cl)cc3)cs2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 L21 compound treatment 0.174 0.196 0.46 -0.13 -0.119 -0.33 -0.414 -0.39384214235377 -0.81136706102607 -0.3922 -0.3966 1216087 Maybridge4_003079 CC(C)c1ccc(NCC(O)CSc2ccccc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 L22 compound treatment -0.152 -0.13 -0.31 -0.04 -0.0295 -0.08 0.188 0.20815785764623 0.428832801331342 0.0238 0.0447 3064086 Maybridge4_003080 OCc1nc(cs1)c2cc(cc(c2)C(F)(F)F)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 L23 mock treatment 0.111 0.133 0.31 0.043 0.0535 0.15 -0.086 -0.0658421423537703 -0.135643547980836 0.1868 0.5039 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 L24 mock treatment 0.023 0.0447 0.11 -0.036 -0.0255 -0.07 0.196 0.21615785764623 0.445313862625128 0.2774 0.5993 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 M01 compound treatment 0.433 0.455 1.07 0.08 0.0905 0.25 0.583 0.60315785764623 1.24258520271204 1.4786 0.8916 1228182 Maybridge4_003081 O=C(Nc1ccc2OCOc2c1)C(=S)NCc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 M02 compound treatment 0.417 0.439 1.03 0.208 0.219 0.6 0.033 0.0531578576462297 0.109512238764234 1.0057 0.8388 3064088 Maybridge4_003082 CCOC(=O)CSc1nnc(c2ccccc2)c(=O)n1c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 M03 compound treatment -0.481 -0.459 -1.08 -0.167 -0.156 -0.43 -0.355 -0.33484214235377 -0.689819233984396 -1.2704 -0.9395 3178151 Maybridge4_003083 CC1(C)OC(=O)C(=Cc2ccoc2)C(=O)O1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 M04 compound treatment -0.481 -0.459 -1.08 -0.591 -0.58 -1.59 0.503 0.52315785764623 1.07777458977417 -0.9225 -0.4179 3178152 Maybridge4_003084 C[C@]1(O)CCC2C3CC[C@H]4CC(=O)/C(=C/c5ccccc5)/CC4(C)C3CCC21C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 M05 compound treatment -0.13 -0.108 -0.25 0.095 0.106 0.29 0.133 0.15315785764623 0.315525504936562 0.2025 0.406 2077623 Maybridge4_003085 CNC(=O)c1ccccc1[S+]2N(C)C(=O)c3ccccc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 M06 compound treatment 0.286 0.308 0.72 0.294 0.305 0.84 -0.161 -0.14084214235377 -0.290153497610081 0.7335 0.6413 3064090 Maybridge4_003086 Cc1ccc(cc1)C(=O)/C=C/Nc2ccc(cc2)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 M07 compound treatment -0.069 -0.0473 -0.11 0.158 0.169 0.46 -0.037 -0.0168421423537703 -0.0346970475563951 0.183 0.3833 3064091 Maybridge4_003087 FC(F)(F)C(=O)N1CCCc2ccccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 M08 compound treatment -0.254 -0.232 -0.55 -0.714 -0.703 -1.93 -0.613 -0.59284214235377 -1.221333460709 -2.1367 -0.9089 3178153 Maybridge4_003088 CN(C)/C=C/C=C/1\N=C(OC1=O)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 M09 compound treatment 0.136 0.158 0.37 0.154 0.165 0.45 -0.033 -0.0128421423537703 -0.026456516909502 0.4599 0.7856 1045240 Maybridge4_003089 O(c1ccccc1)c2nc(Oc3ccccc3)nc(Oc4ccccc4)n2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 M10 compound treatment 0.48 0.502 1.18 0.4 0.411 1.13 0.406 0.42615785764623 0.877941721587016 1.8395 0.9924 1341049 Maybridge4_003090 Oc1c(Cc2ccccc2)c(=O)n(c3ccccc3)c4ccccc14 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 M11 compound treatment -0.16 -0.138 -0.33 -0.043 -0.0325 -0.09 -0.167 -0.14684214235377 -0.302514293580421 -0.414 -0.9136 1250198 Maybridge4_003091 CCN1c2cc(NC(=O)CC)ccc2C(C)CC1(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 M12 compound treatment 0.238 0.26 0.61 0.364 0.375 1.03 0.351 0.37115785764623 0.764634425192235 1.3883 0.9776 1276296 Maybridge4_003092 COC(=O)c1cc(=O)n2CCSc2c1C(=O)c3ccc(Cl)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 M13 compound treatment 0.171 0.193 0.45 0.042 0.0525 0.14 0.4 0.42015785764623 0.865580925616676 0.8448 0.8553 1660543 Maybridge4_003093 CCC(C)c1cc(N)nc2nc3ccccc3n12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 M14 compound treatment -0.18 -0.158 -0.37 0.276 0.287 0.79 -0.057 -0.0368421423537703 -0.0758997007908606 0.1957 0.2238 1341769 Maybridge4_003094 Fc1ccc(cc1)N2C(=O)CC(C2=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 M15 compound treatment -0.72 -0.698 -1.64 -0.123 -0.112 -0.31 -0.571 -0.55084214235377 -1.13480788891662 -1.7821 -0.882 3178154 Maybridge4_003095 CCOC(=O)CCc1c(CC(=O)OCC)c[nH]c1/C=N/O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 M16 compound treatment 0.423 0.445 1.05 0.318 0.329 0.9 -0.539 -0.51884214235377 -1.06888364374148 0.508 0.2908 3064093 Maybridge4_003096 OC(=O)c1ccccc1SC(CC(=O)c2ccc(F)cc2)c3ccc(F)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 M17 compound treatment -0.16 -0.138 -0.33 -0.143 -0.132 -0.36 -0.115 -0.0948421423537703 -0.195387395170811 -0.5108 -0.9714 3178155 Maybridge4_003097 Clc1ccccc1N/C=C\C2=NN=NC2c3ccc(Br)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 M18 compound treatment 0.583 0.605 1.42 1.75 1.76 3.57 0.739 0.75915785764623 1.56396589794087 3.7844 0.9124 3064095 Maybridge4_003098 CN(C)NC(=S)NCc1ccc(F)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 M19 compound treatment 0.036 0.0577 0.14 0.15 0.161 0.44 0.179 0.19915785764623 0.410291607375832 0.5699 0.9228 3178156 Maybridge4_003099 CC(=O)OC1CCC2C3CC[C@H]4C[C@@H]5C[C@@H]5[C@H](O)C4(C)C3CCC12C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 M20 compound treatment 0.086 0.108 0.25 0.48 0.491 1.35 0.455 0.47515785764623 0.978888222011456 1.4896 0.884 1273753 Maybridge4_003100 S=C(N1CCN(Cc2ccccc2)CC1)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 M21 compound treatment 0.087 0.109 0.26 0.286 0.297 0.81 0.034 0.0541578576462297 0.111572371425957 0.6824 0.7924 3064162 Maybridge4_003101 CCOC(=O)/N=C(/c1ccc(Cl)cc1)\c2cc3ccccc3cn2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 M22 compound treatment 0.391 0.413 0.97 0.286 0.297 0.81 1.103 1.12315785764623 2.20505330578096 2.304 0.9059 1623253 Maybridge4_003102 CCOC(=O)CC(Sc1ccccc1N)c2cc(OC)c(OC)c(OC)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 M23 mock treatment -0.12 -0.0983 -0.23 0.182 0.193 0.53 -0.133 -0.11284214235377 -0.232469783081829 0.0377 0.0605 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 M24 mock treatment 0.091 0.113 0.27 0.079 0.0895 0.25 0.229 0.24915785764623 0.513298240461996 0.5914 0.9419 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 N01 compound treatment 0.971 0.993 2.34 -0.087 -0.0765 -0.21 0.04 0.0601578576462297 0.123933167396297 1.2985 0.553 3178157 Maybridge4_003103 CN(C)c1ccc(/C=C(\C#N)/c2ccc(C)cc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 N02 compound treatment 1.44 1.46 2.84 -1.348 -1.34 -3.67 -1.967 -1.94684214235377 -4.01075308468231 -2.7961 -0.4556 3178158 Maybridge4_003104 FC(F)(F)Oc1ccc(OCc2n[nH]c(=S)o2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 N03 compound treatment 0.5 0.522 1.23 0.522 0.533 1.46 0.462 0.48215785764623 0.993309150643519 2.1268 0.988 1090055 Maybridge4_003105 CC(C)c1ccc(cc1)N2Cc3cc(ccc3N=C2)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 N04 compound treatment -0.103 -0.0813 -0.19 0.227 0.238 0.65 0.222 0.24215785764623 0.498877311829933 0.5544 0.6572 3064190 Maybridge4_003106 FC(F)(F)Oc1ccc(OC(=O)C2=Cc3cc(Cl)ccc3OC2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 N05 compound treatment 0.75 0.772 1.82 0.4 0.411 1.13 -0.094 -0.0738421423537703 -0.152124609274622 1.6115 0.7521 3178159 Maybridge4_003107 Cc1cc(Cl)ccc1NC(=N)NN 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 N06 compound treatment 0.174 0.196 0.46 0.238 0.249 0.68 0.25 0.27015785764623 0.556561026358185 0.9814 0.9873 3178160 Maybridge4_003108 FC(F)(F)c1cnc(NCCNC(=O)C(F)(F)Sc2ccccc2)c(Cl)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 N07 compound treatment 0.182 0.204 0.48 0.091 0.102 0.28 0.0 0.0201578576462297 0.0415278609273661 0.4617 0.8304 3064194 Maybridge4_003109 CCN(CC)C(=S)Oc1ccc(C#N)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 N08 compound treatment 0.32 0.342 0.8 0.625 0.636 1.75 -0.25 -0.22984214235377 -0.473505304503453 1.1989 0.6055 3064195 Maybridge4_003110 CC(C)(C)CC(C)(C)NC(=O)c1cccc(/N=C/c2ccccc2O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 N09 compound treatment 0.577 0.599 1.41 0.071 0.0815 0.22 0.229 0.24915785764623 0.513298240461996 1.2388 0.8174 1463402 Maybridge4_003111 CCc1ccccc1NC(=S)Nc2ccc(Oc3ccc(Cl)cc3)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 N10 compound treatment -0.261 -0.239 -0.56 -0.19 -0.179 -0.49 -0.6 -0.57984214235377 -1.1945517361066 -1.2994 -0.9218 3064198 Maybridge4_003112 Clc1ccc(SC(=S)NC2CCCCC2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 N11 compound treatment 0.32 0.342 0.8 0.174 0.185 0.51 0.424 0.44415785764623 0.915024109498034 1.2851 0.9741 1288025 Maybridge4_003113 Clc1ccc(cc1)C(=O)COC(=O)c2ccccc2NCc3ccco3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 N12 compound treatment 0.714 0.736 1.73 0.591 0.602 1.65 1.167 1.18715785764623 2.26473544469776 3.261 0.9897 3064199 Maybridge4_003114 OC(=O)c1cc(O)nc2c(cccc12)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 N13 compound treatment -1.273 -1.25 -2.94 -0.682 -0.671 -1.84 -0.692 -0.67184214235377 -1.38408394098514 -3.5639 -0.953 3178161 Maybridge4_003115 CC1CCCC(C)N1C(=S)NCCCN2CCOCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 N14 compound treatment 0.074 0.0957 0.23 0.32 0.331 0.91 -0.286 -0.26584214235377 -0.54767008032549 0.3381 0.3118 3178162 Maybridge4_003116 CCOC(=O)c1cc(nc(OC(=O)N(C)C)c1C#N)C(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 N15 compound treatment 0.12 0.142 0.33 0.182 0.193 0.53 0.207 0.22715785764623 0.467975321904084 0.768 0.9834 3064201 Maybridge4_003117 COc1ccc(/N=C/2\SCC(=O)N2CCc3ccc(OC)c(OC)c3)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 N16 compound treatment 0.077 0.0987 0.23 0.087 0.0975 0.27 0.154 0.17415785764623 0.35878829083275 0.4959 0.9831 3178163 Maybridge4_003118 Clc1cn(CCC#N)cc(Cl)c1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 N17 compound treatment 0.174 0.196 0.46 0.19 0.201 0.55 0.88 0.90015785764623 1.85444460324385 1.6545 0.832 3064203 Maybridge4_003119 CC1=NNC(=O)C1Cc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 N18 compound treatment 0.115 0.137 0.32 0.182 0.193 0.53 0.107 0.12715785764623 0.261962055731756 0.6423 0.9555 1440599 Maybridge4_003120 CCOC(=O)Cn1c(noc1=O)c2c(Cl)cccc2Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 N19 compound treatment 0.182 0.204 0.48 0.087 0.0975 0.27 0.0 0.0201578576462297 0.0415278609273661 0.4553 0.8271 3178164 Maybridge4_003121 Cc1cc(C)c(OC(=O)/C=C/c2cccs2)c(C)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 N20 compound treatment 0.417 0.439 1.03 0.043 0.0535 0.15 0.172 0.19215785764623 0.395870678743769 0.9093 0.8155 3064205 Maybridge4_003122 CSc1nc(NC(=O)NS(=O)(=O)c2ccccc2C(F)(F)F)nc(n1)c3ccccn3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 N21 compound treatment -1.115 -1.09 -2.57 -0.87 -0.859 -2.36 -1.05 -1.02984214235377 -2.12161143388207 -4.0733 -0.997 1468063 Maybridge4_003123 CC(C)c1ccc(NCC(O)COc2ccc(Cl)c(Cl)c2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 N22 compound treatment 0.136 0.158 0.37 0.0 0.0105 0.03 0.0 0.0201578576462297 0.0415278609273661 0.2548 0.6808 3064206 Maybridge4_003124 O=C1CNC(=S)N1CCc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 N23 mock treatment 0.125 0.147 0.34 -0.053 -0.0425 -0.12 0.182 0.20215785764623 0.416472005361002 0.3723 0.6729 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 N24 mock treatment 0.269 0.291 0.68 -0.045 -0.0345 -0.09 0.35 0.37015785764623 0.762574292530512 0.7804 0.7587 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 O01 compound treatment -2.098 -2.08 -4.88 -0.154 -0.143 -0.39 -1.067 -1.04684214235377 -2.15663368913137 -4.2928 -0.8018 1118081 Maybridge4_003125 NNC(=O)CNc1ccc2OCOc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 O02 compound treatment 0.24 0.262 0.62 0.125 0.136 0.37 0.921 0.94115785764623 1.9389100423745 1.6898 0.8171 3178165 Maybridge4_003126 CCOC(=O)c1cnc(S/C=C/C(=O)c2ccc(C)cc2)nc1N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 O03 compound treatment 0.76 0.782 1.84 0.957 0.968 2.66 1.355 1.37515785764623 2.42278876962813 3.9954 0.989 1121873 Maybridge4_003127 OC(=O)c1ccccc1S(=O)c2ccc(Cl)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 O04 compound treatment -0.043 -0.0213 -0.05 0.0 0.0105 0.03 0.119 0.13915785764623 0.286683647672436 0.1533 0.524 3064232 Maybridge4_003128 Clc1ccc(cc1)C(=O)O/C=C/C(=O)c2ccc(Cl)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 O05 compound treatment 0.435 0.457 1.07 0.3 0.311 0.85 0.344 0.36415785764623 0.750213496560172 1.546 0.9887 3178166 Maybridge4_003129 CNC(=O)c1cccc2cccc(Br)c12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 O06 compound treatment -0.128 -0.106 -0.25 0.222 0.233 0.64 0.0 0.0201578576462297 0.0415278609273661 0.2484 0.3614 3178167 Maybridge4_003130 COc1ccc(cc1)C(=O)/C=C/Nc2ccc(cc2)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 O07 compound treatment 0.481 0.503 1.18 0.048 0.0585 0.16 -0.069 -0.0488421423537703 -0.10062129273154 0.7175 0.5991 3064235 Maybridge4_003131 N#CN=C(NC1CCCCC1)NC2CCCCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 O08 compound treatment -0.12 -0.0983 -0.23 -0.227 -0.216 -0.59 0.121 0.14115785764623 0.290803912995882 -0.3091 -0.4407 3178168 Maybridge4_003132 Fc1ccc(cc1)C(=O)/C=C/Sc2nc3cc(Cl)ccc3s2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 O09 compound treatment 0.818 0.84 1.98 0.591 0.602 1.65 0.12 0.14015785764623 0.288743780334159 2.2614 0.8726 1715504 Maybridge4_003133 CN1C(=O)C(Cc2ccccc2)(c3ccccc13)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 O10 compound treatment 0.962 0.984 2.31 0.458 0.469 1.29 0.781 0.80115785764623 1.65049146973324 3.0322 0.9718 1565110 Maybridge4_003134 CN(C)C(=O)Oc1cc(C)n(C)c(=O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 O11 compound treatment -0.458 -0.436 -1.03 -0.039 -0.0285 -0.08 0.094 0.11415785764623 0.235180331129354 -0.502 -0.4754 3064240 Maybridge4_003135 C/C=C(\C(=N\O)\C)/c1ccccc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 O12 compound treatment -0.371 -0.349 -0.82 -0.238 -0.227 -0.62 -0.167 -0.14684214235377 -0.302514293580421 -1.01 -0.9387 1124022 Maybridge4_003136 CC(=O)n1c(cc(c(C#N)c1=O)c2ccc(C)cc2)c3ccc(C)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 O13 compound treatment 0.238 0.26 0.61 0.115 0.126 0.34 0.029 0.0491578576462297 0.101271708117341 0.6103 0.8611 1736617 Maybridge4_003137 COc1ccc(cc1)c2nc([nH]c(=O)c2C#N)N(C)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 O14 compound treatment 0.593 0.615 1.45 0.083 0.0935 0.26 0.78 0.80015785764623 1.64843133707152 1.9349 0.8764 3178250 Maybridge4_003138 FC(F)(F)c1ccc(/C=C(\C#N)/c2c[nH]c3ccccc23)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 O15 compound treatment 0.167 0.189 0.44 0.409 0.42 1.15 0.471 0.49115785764623 1.01185034459903 1.506 0.9431 1429244 Maybridge4_003139 CCOC(=O)Cc1c(C)[nH]c(C(=O)OCC)c1CC(=O)OCC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 O16 compound treatment 0.333 0.355 0.83 0.208 0.219 0.6 0.054 0.0741578576462297 0.152775024660423 0.9166 0.882 1373405 Maybridge4_003140 CC(=O)SC1CC(=O)N(C1=O)c2ccc(cc2)C(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 O17 compound treatment 0.217 0.239 0.56 0.192 0.203 0.56 0.097 0.11715785764623 0.241360729114524 0.7848 0.9495 3178251 Maybridge4_003141 O=C(C/C(=C\1/Cc2ccccc2C1=O)/c3ccccc3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 O18 compound treatment 4.071 4.09 3.97 1.172 1.18 3.0 0.857 0.87715785764623 1.80706155202421 5.0695 0.9572 3064242 Maybridge4_003142 CN(C)NC(=S)NCc1ccc(C)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 O19 compound treatment -0.7 -0.678 -1.6 -0.333 -0.322 -0.89 -0.355 -0.33484214235377 -0.689819233984396 -1.8311 -0.9384 3178252 Maybridge4_003143 CCOC(=O)OC1CCC2C3CCC4=CC(=O)C(=C)CC4(C)C3CCC12C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 O20 compound treatment 0.217 0.239 0.56 0.091 0.102 0.28 -0.067 -0.0468421423537703 -0.0965010274080934 0.4295 0.6771 1442612 Maybridge4_003144 Cc1cc(NCn2ncc3ccccc3c2=O)ccc1Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 O21 compound treatment 1.75 1.77 3.07 1.043 1.05 2.84 0.303 0.32315785764623 0.665748057429518 3.797 0.8964 3178253 Maybridge4_003145 Brc1ccc(cc1)c2cnc(/C=C/C=C/N3CCOCC3)s2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 O22 compound treatment 0.441 0.463 1.09 0.433 0.444 1.22 0.289 0.30915785764623 0.636906200165392 1.6997 0.9692 1286622 Maybridge4_003146 O=C1c2ccccc2-c3c1c4ccccc4c(=O)n3CC5CC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 O23 mock treatment 0.08 0.102 0.24 -0.125 -0.114 -0.31 0.0 0.0201578576462297 0.0415278609273661 -0.0195 -0.0492 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 O24 mock treatment 0.077 0.0987 0.23 0.074 0.0845 0.23 0.113 0.13315785764623 0.274322851702096 0.4265 0.9968 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 P01 compound treatment 0.212 0.234 0.55 -0.067 -0.0565 -0.16 0.379 0.39915785764623 0.822318139720487 0.7026 0.7017 3178254 Maybridge4_003147 COc1ccc(/C=C(\C#N)/c2ccc(OC)cc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 P02 compound treatment -0.038 -0.0163 -0.04 -0.036 -0.0255 -0.07 -0.281 -0.26084214235377 -0.537369417016874 -0.3728 -0.6863 1202102 Maybridge4_003148 COc1ccc(cc1OC)C2SC(=S)NC(=C2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 P03 compound treatment -0.208 -0.186 -0.44 0.08 0.0905 0.25 -0.069 -0.0488421423537703 -0.10062129273154 -0.1675 -0.326 3178255 Maybridge4_003149 O=C(NC(=S)N1CCCCC1)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 P04 compound treatment 0.083 0.105 0.25 0.308 0.319 0.88 0.308 0.32815785764623 0.676048720738135 1.0378 0.9159 3178256 Maybridge4_003150 Cc1cc(Sc2ccc(Cl)cc2)nc(n1)c3ccccn3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 P05 compound treatment 0.727 0.749 1.76 0.417 0.428 1.17 0.429 0.44915785764623 0.925324772806651 2.2293 0.9649 3064323 Maybridge4_003151 CCOC(=O)NC(=S)Nc1ccc(F)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 P06 compound treatment 0.08 0.102 0.24 0.154 0.165 0.45 0.475 0.49515785764623 1.02009087524592 0.9881 0.8658 1496124 Maybridge4_003152 Nc1nc(Cc2ccc(F)cc2F)no1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 P07 compound treatment -1.621 -1.6 -3.76 -0.645 -0.634 -1.74 -0.097 -0.0768421423537703 -0.158305007259792 -3.2701 -0.788 1646965 Maybridge4_003153 Oc1cc(O)n(Cc2ccco2)c(=S)n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 P08 compound treatment 0.24 0.262 0.62 -0.087 -0.0765 -0.21 -0.056 -0.0358421423537703 -0.0738395681291373 0.1915 0.2925 3178257 Maybridge4_003154 COc1cc(NC(=O)C(Sc2nc(C)cc(C)c2C#N)c3ccccc3)c(OC)cc1Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 P09 compound treatment 0.76 0.782 1.84 0.625 0.636 1.75 1.0 1.02015785764623 2.10166052265064 3.2833 0.9969 1555108 Maybridge4_003155 Sc1nc2ccccc2c(=O)n1CCc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 P10 compound treatment 0.028 0.0497 0.12 0.0 0.0105 0.03 0.5 0.52015785764623 1.071594191789 0.7029 0.6518 1688911 Maybridge4_003156 CN(C(=O)N(C)C(=O)c1ccccc1)C(=O)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 P11 compound treatment -0.519 -0.497 -1.17 -0.304 -0.293 -0.81 -0.437 -0.41684214235377 -0.858750112245705 -1.6368 -0.9859 1186033 Maybridge4_003157 CCNC(=S)Nc1ccc(NC(=O)c2ccccc2O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 P12 compound treatment -0.118 -0.0963 -0.23 0.231 0.242 0.66 0.667 0.68715785764623 1.41563634629679 1.0696 0.6771 3064360 Maybridge4_003158 CN(C)/C=N/c1nonc1c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 P13 compound treatment 0.1 0.122 0.29 0.071 0.0815 0.22 0.033 0.0531578576462297 0.109512238764234 0.3578 0.9426 3178258 Maybridge4_003159 COc1ccccc1/C=C(\C#N)/c2ccc(C)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 P14 compound treatment 0.231 0.253 0.59 0.111 0.122 0.33 -0.161 -0.14084214235377 -0.290153497610081 0.3685 0.4973 1641024 Maybridge4_003160 CC(C)NC(=O)Oc1noc2ccc(Cl)cc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 P15 compound treatment 0.667 0.689 1.62 0.731 0.742 2.04 0.029 0.0491578576462297 0.101271708117341 2.1702 0.8331 3178259 Maybridge4_003161 CS/C(=N\c1c(C)cccc1C)/N(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 P16 compound treatment 0.077 0.0987 0.23 0.44 0.451 1.24 0.423 0.44315785764623 0.912963976836311 1.3758 0.8844 1687023 Maybridge4_003162 CC(C)(C)C(=O)Nc1cccc(c1)c2cc(no2)c3c(Cl)cccc3Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 P17 compound treatment 0.714 0.736 1.73 0.154 0.165 0.45 0.433 0.45315785764623 0.933565303453544 1.7992 0.8917 3064362 Maybridge4_003163 Cc1nc(S)nc(O)c1Cc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 P18 compound treatment 0.458 0.48 1.13 0.333 0.344 0.94 0.295 0.31515785764623 0.649266996135732 1.5713 0.9772 1159384 Maybridge4_003164 COC(=O)c1c(NC(=O)NCc2ccccc2)onc1c3c(Cl)cccc3Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 P19 compound treatment -0.759 -0.737 -1.73 -0.5 -0.489 -1.34 -0.35 -0.32984214235377 -0.67951857067578 -2.1703 -0.9445 1135236 Maybridge4_003165 Clc1ccc(cc1)C(=O)Oc2ccccc2OCC(=O)NCc3ccccc3Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 P20 compound treatment 0.759 0.781 1.84 1.261 1.27 3.11 -0.032 -0.0118421423537703 -0.0243963842477787 2.8398 0.7869 3178260 Maybridge4_003166 CSc1nc(NC(=O)NS(=O)(=O)Cc2ccc(Cl)cc2Cl)nc(n1)N3CCCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 P21 compound treatment 0.12 0.142 0.33 0.269 0.28 0.77 0.533 0.55315785764623 1.13957856962587 1.2938 0.9149 1287410 Maybridge4_003167 CSc1nc2ccccc2c(=O)n1c3cccnc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 P22 compound treatment -0.157 -0.135 -0.32 0.12 0.131 0.36 0.313 0.33315785764623 0.686349384046751 0.4195 0.501 3178261 Maybridge4_003168 COC(=O)c1ccc(nc1)C(=O)Nc2ccc(cc2)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 P23 mock treatment -0.121 -0.0993 -0.23 0.167 0.178 0.49 -0.164 -0.14384214235377 -0.296333895595251 -0.0244 -0.0395 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2057 P24 mock treatment 0.343 0.365 0.86 0.138 0.149 0.41 0.174 0.19415785764623 0.399990944067216 0.9619 0.9332 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 A01 compound treatment -0.187 -0.165 -0.39 -0.462 -0.451 -1.24 -0.333 -0.31284214235377 -0.644496315426484 -1.3129 -0.9048 3064365 Maybridge4_003169 Clc1ccccc1CN2C(=O)CNC2=S 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 A02 compound treatment 1.059 1.08 2.47 0.75 0.761 2.09 1.353 1.37315785764623 2.42122897612454 4.0318 0.9974 3178262 Maybridge4_003170 Cc1cc(SCC(=O)NN)c(C)cc1Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 A03 compound treatment -0.077 -0.0553 -0.13 -0.088 -0.0775 -0.21 -0.125 -0.10484214235377 -0.215988721788043 -0.3227 -0.978 1123055 Maybridge4_003171 Clc1ccccc1OCCN2C(=O)CNC2=S 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 A04 compound treatment 0.308 0.33 0.78 -0.048 -0.0375 -0.1 -0.595 -0.57484214235377 -1.18425107279798 -0.2954 -0.2081 3178263 Maybridge4_003172 CC(=O)N1c2ccccc2C=Cc3ccccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 A05 compound treatment 0.522 0.544 1.28 0.5 0.511 1.4 0.192 0.21215785764623 0.437073331978235 1.8007 0.9244 3178264 Maybridge4_003173 COc1nc(NC(=O)NS(=O)(=O)Nc2cccc3cccnc23)nc(OC)n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 A06 compound treatment 0.409 0.431 1.01 0.933 0.944 2.59 0.348 0.36815785764623 0.758454027207065 2.5197 0.8734 1697760 Maybridge4_003174 S=C(NC1CC2CC1C=C2)Nc3ccc4[nH]ccc4c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 A07 compound treatment 0.045 0.0667 0.16 0.286 0.297 0.81 -0.118 -0.0978421423537703 -0.20156779315598 0.4446 0.5207 3064405 Maybridge4_003175 CNc1nc2c(Cl)cc(Cl)cc2s1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 A08 compound treatment 0.381 0.403 0.95 0.125 0.136 0.37 -0.29 -0.26984214235377 -0.555910610972384 0.441 0.3802 3064407 Maybridge4_003176 CC(C)OC(=S)Nc1cccc(Cl)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 A09 compound treatment 0.0 0.0217 0.05 0.182 0.193 0.53 0.167 0.18715785764623 0.385570015435153 0.5575 0.849 3178265 Maybridge4_003177 CCN(C(=O)c1cnccc1C(F)(F)F)c2c(C)cccc2C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 A10 compound treatment 0.0 0.0217 0.05 0.1 0.111 0.3 0.321 0.34115785764623 0.702830445340537 0.6106 0.7957 1316937 Maybridge4_003178 Cc1ccc(C)c(COc2ccc(C)nc2NC(=S)NCc3ccccc3)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 A11 compound treatment -0.036 -0.0143 -0.03 0.238 0.249 0.68 0.188 0.20815785764623 0.428832801331342 0.6224 0.7711 3064408 Maybridge4_003179 CC1(C)ONC(=O)N(C1=O)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 A12 compound treatment 0.429 0.451 1.06 0.409 0.42 1.15 0.889 0.90915785764623 1.87298579719936 2.359 0.9662 1490878 Maybridge4_003180 COc1ccccc1C2CCN(CC2)C(=O)c3cccnc3Sc4ccc(C)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 A13 compound treatment 0.219 0.241 0.57 0.333 0.344 0.94 0.333 0.35315785764623 0.727552037281216 1.2919 0.9791 3064412 Maybridge4_003181 FC(F)(F)c1cccc(c1)n2c(noc2=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 A14 compound treatment 0.88 0.902 2.12 0.652 0.663 1.82 0.677 0.69715785764623 1.43623767291402 3.1049 0.988 1158023 Maybridge4_003182 Sc1nnc(CSCc2cccc3ccccc23)n1C4CCCCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 A15 compound treatment -0.038 -0.0163 -0.04 -0.043 -0.0325 -0.09 0.091 0.11115785764623 0.228999933144184 0.0585 0.2353 3064413 Maybridge4_003183 Brc1ccc(cc1)C(=O)CSc2nc(c3cccs3)c(C#N)c(=O)[nH]2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 A16 compound treatment -0.037 -0.0153 -0.04 0.0 0.0105 0.03 -0.082 -0.0618421423537703 -0.127403017333942 -0.0777 -0.573 1059941 Maybridge4_003184 OC(=O)c1cc2cc(Cl)ccc2oc1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 A17 compound treatment 0.12 0.142 0.33 0.19 0.201 0.55 -0.192 -0.17184214235377 -0.354017610123503 0.3061 0.4166 3178266 Maybridge4_003185 Cc1cc(C)cc(Sc2ccc3nnc(c4ccccc4)n3n2)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 A18 compound treatment 0.778 0.8 1.88 0.882 0.893 2.45 0.435 0.45515785764623 0.93768556877699 3.0434 0.9422 3178267 Maybridge4_003186 CC(C)c1ccc(/C=C/2\CSc3ccccc3C2=O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 A19 compound treatment 0.043 0.0647 0.15 0.0 0.0105 0.03 0.292 0.31215785764623 0.643086598150562 0.4758 0.7194 3064415 Maybridge4_003187 Cc1cc(Cc2ccc(Cl)cc2)c(=O)[nH]n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 A20 compound treatment 0.429 0.451 1.06 0.0 0.0105 0.03 0.214 0.23415785764623 0.482396250536147 0.9073 0.7787 3178268 Maybridge4_003188 O=C(/C=C\1/Nc2ccccc2OC1=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 A21 compound treatment 0.231 0.253 0.59 0.273 0.284 0.78 0.172 0.19215785764623 0.395870678743769 1.0215 0.9666 3064418 Maybridge4_003189 CCOC(=O)CSc1nc2cccnc2s1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 A22 compound treatment 0.682 0.704 1.66 0.45 0.461 1.27 0.724 0.74415785764623 1.53306390801502 2.5714 0.994 3178269 Maybridge4_003190 COc1ccc(cc1)C2=Nc3ccccc3SC(C2)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 A23 mock treatment 0.087 0.109 0.26 -0.05 -0.0395 -0.11 -0.129 -0.10884214235377 -0.224229252434936 -0.0445 -0.1246 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 A24 mock treatment -0.318 -0.296 -0.7 -0.13 -0.119 -0.33 0.108 0.12815785764623 0.26402218839348 -0.4396 -0.5397 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 B01 compound treatment -0.531 -0.509 -1.2 -0.381 -0.37 -1.02 -0.185 -0.16484214235377 -0.33959668149144 -1.4755 -0.9174 1225177 Maybridge4_003191 CCOC(=O)c1c(C)c(=O)oc2n(nc(O)c12)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 B02 compound treatment 0.154 0.176 0.41 0.174 0.185 0.51 0.241 0.26115785764623 0.538019832402675 0.842 0.9941 1739696 Maybridge4_003192 O=C1N(Cc2ccccc2)S(=O)(=O)c3ccccc3S(=O)c4ccccc14 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 B03 compound treatment 0.72 0.742 1.74 0.905 0.916 2.52 0.414 0.43415785764623 0.894422782880802 2.9761 0.9331 3064449 Maybridge4_003193 CC(=O)OC[C@H]1O[C@@H](NC(=O)N)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H]1OC(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 B04 compound treatment -0.069 -0.0473 -0.11 0.13 0.141 0.39 0.077 0.0971578576462297 0.200158075880058 0.2742 0.6107 2101805 Maybridge4_003194 CCC(=O)NC(Nc1ccc(O)cc1)(C(F)(F)F)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 B05 compound treatment 0.0 0.0217 0.05 0.238 0.249 0.68 -0.034 -0.0138421423537703 -0.0285166495712253 0.4072 0.5941 1443369 Maybridge4_003195 CCc1ccc2oc3nc(N)c(C#N)cc3c(=O)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 B06 compound treatment 0.19 0.212 0.5 0.05 0.0605 0.17 -0.258 -0.23784214235377 -0.489986365797239 0.1006 0.1401 1585673 Maybridge4_003196 CCOC(=O)CCc1ccc(OCc2ccccc2)c(I)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 B07 compound treatment 0.318 0.34 0.8 0.227 0.238 0.65 0.267 0.28715785764623 0.59158328160748 1.1797 0.9919 3064452 Maybridge4_003197 CC(=O)OC[C@H]1OC[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]1OC(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 B08 compound treatment 0.182 0.204 0.48 0.091 0.102 0.28 0.138 0.15815785764623 0.325826168245178 0.6258 0.9732 3178366 Maybridge4_003198 CC1(C)c2ccccc2N3CC(=O)NC31/C=C/c4ccc(F)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 B09 compound treatment 0.583 0.605 1.42 0.5 0.511 1.4 0.585 0.60515785764623 1.24670546803548 2.351 0.9983 1005564 Maybridge4_003199 CC(=O)Nc1ccc(cc1)c2ccc(NC(=O)C)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 B10 compound treatment 0.565 0.587 1.38 0.524 0.535 1.47 0.5 0.52015785764623 1.071594191789 2.2635 0.9916 3178367 Maybridge4_003200 Cc1nn(c(O)c1Cc2c(Cl)cccc2Cl)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 B11 compound treatment 0.478 0.5 1.18 0.2 0.211 0.58 0.622 0.64215785764623 1.32293037651924 1.7764 0.9541 1167085 Maybridge4_003201 COc1ccc(CC2CCc3ncc(C)cc3C2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 B12 compound treatment 0.483 0.505 1.19 0.682 0.693 1.9 1.073 1.09315785764623 2.17591475370024 3.0403 0.9729 3178368 Maybridge4_003202 N/N=C(/Cn1nnc(n1)N2CCCCC2)\c3ccc(Cl)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 B13 compound treatment 0.469 0.491 1.15 -0.043 -0.0325 -0.09 0.038 0.0581578576462297 0.11981290207285 0.6841 0.5878 3064453 Maybridge4_003203 S=c1sc2ccccc2n1CCn3c(=S)sc4ccccc34 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 B14 compound treatment 0.115 0.137 0.32 0.217 0.228 0.63 0.029 0.0491578576462297 0.101271708117341 0.6051 0.8518 1238987 Maybridge4_003204 CCCc1c(C)nc(SCC(=O)C(C)(C)C)nc1OC(=O)N(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 B15 compound treatment 0.577 0.599 1.41 0.5 0.511 1.4 0.769 0.78915785764623 1.62576987779256 2.5617 0.9975 3178369 Maybridge4_003205 CC1CN=C(S1)N(CCc2ccccc2)C(=O)Nc3ccc(Cl)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 B16 compound treatment 0.267 0.289 0.68 0.391 0.402 1.1 0.148 0.16815785764623 0.346427494862411 1.2291 0.9165 1004236 Maybridge4_003206 Cc1ccccc1NC(=N)NC(=N)N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 B17 compound treatment -0.667 -0.645 -1.52 -0.727 -0.716 -1.97 -0.759 -0.73884214235377 -1.5221128293206 -2.8919 -0.9921 1381247 Maybridge4_003207 Sc1nnc(CCCc2nnc(S)o2)o1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 B18 compound treatment 0.762 0.784 1.84 0.571 0.582 1.6 0.5 0.52015785764623 1.071594191789 2.6056 0.9778 1184925 Maybridge4_003208 CN(C)C(=O)Oc1nc(SCC(=O)c2ccc(Cl)cc2)nc(C)c1CC(=C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 B19 compound treatment -0.333 -0.311 -0.73 -0.478 -0.467 -1.28 -0.852 -0.83184214235377 -1.71370516686086 -2.1539 -0.9516 3064457 Maybridge4_003209 COc1ccccc1C2CCN(CCCOc3ccc(Cl)cc3)CC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 B20 compound treatment 0.217 0.239 0.56 0.333 0.344 0.94 0.156 0.17615785764623 0.362908556156197 1.0787 0.9325 3178370 Maybridge4_003210 CCNC(=S)NCC1CC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 B21 compound treatment -0.583 -0.561 -1.32 -0.208 -0.197 -0.54 -0.15 -0.12984214235377 -0.267492038331125 -1.2301 -0.8469 1489027 Maybridge4_003211 Oc1c(Cl)c(=O)n(Cc2ccccc2)c3ccccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 B22 compound treatment 0.667 0.689 1.62 0.65 0.661 1.82 0.44 0.46015785764623 0.947986232085607 2.5305 0.9692 1250091 Maybridge4_003212 O=C(Nc1ccc(cc1)S(=O)(=O)NC2(CC3CC4CC(C3)C2)C4)C5CC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 B23 mock treatment -0.208 -0.186 -0.44 -0.208 -0.197 -0.54 0.073 0.0931578576462297 0.191917545233165 -0.4555 -0.6297 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 B24 mock treatment 0.042 0.0637 0.15 -0.095 -0.0845 -0.23 -0.122 -0.10184214235377 -0.209808323802873 -0.1687 -0.4863 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 C01 compound treatment 1.0 1.02 2.4 0.08 0.0905 0.25 0.483 0.50315785764623 1.03657193653971 2.1297 0.81 3064501 Maybridge4_003213 O=C(Nc1ccccc1)Nc2ccc3nnsc3c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 C02 compound treatment 0.759 0.781 1.84 0.452 0.463 1.27 0.586 0.60615785764623 1.2487656006972 2.515 0.9829 1507422 Maybridge4_003214 CC(C)(C)c1ccc(OCC(=O)n2ncc(C#N)c2N)c(c1)C(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 C03 compound treatment 0.625 0.647 1.52 0.565 0.576 1.58 0.457 0.47715785764623 0.983008487334903 2.3589 0.981 1402640 Maybridge4_003215 COc1ccc(OCCN2C(=O)CNC2=S)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 C04 compound treatment 0.04 0.0617 0.15 -0.333 -0.322 -0.89 -0.176 -0.15584214235377 -0.32105548753593 -0.6132 -0.6431 1499674 Maybridge4_003216 Cc1ccc2N(CCCc2c1)C(=O)CC(=O)N3CCCc4cc(C)ccc34 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 C05 compound treatment 0.348 0.37 0.87 0.13 0.141 0.39 0.031 0.0511578576462297 0.105391973440788 0.7859 0.8209 3064504 Maybridge4_003217 CC(C)c1ccc(NC(=S)Sc2ccc(F)cc2F)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 C06 compound treatment 0.159 0.181 0.42 0.156 0.167 0.46 0.484 0.50415785764623 1.03863206920143 1.1092 0.9153 1213648 Maybridge4_003218 Cc1ccc(CC(=S)N2CCOCC2)cn1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 C07 compound treatment 0.4 0.422 0.99 0.0 0.0105 0.03 0.059 0.0791578576462297 0.163075687969039 0.6836 0.6797 3178371 Maybridge4_003219 CCN(C(=O)c1cnccc1C(F)(F)F)c2nc3cc(Cl)ccc3s2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 C08 compound treatment 0.423 0.445 1.05 -0.2 -0.189 -0.52 -0.079 -0.0588421423537703 -0.121222619348773 0.2334 0.1987 1153252 Maybridge4_003220 COc1cc2cc(OCc3c(F)cccc3Cl)nc(C)c2cc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 C09 compound treatment 0.12 0.142 0.33 0.12 0.131 0.36 0.0 0.0201578576462297 0.0415278609273661 0.4235 0.8618 3178372 Maybridge4_003221 CSc1cc(c(cn1)C(=O)Nc2c(C)cccc2C)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 C10 compound treatment 1.031 1.05 2.44 1.034 1.04 2.82 0.878 0.89815785764623 1.8503243379204 4.1075 0.986 3064507 Maybridge4_003222 CCC/N=c/1\ssc(=O)n1CCC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 C11 compound treatment 0.542 0.564 1.33 0.478 0.489 1.34 0.045 0.0651578576462297 0.134233830704913 1.6181 0.8554 3178373 Maybridge4_003223 COc1nccc(c1C(=O)NC(=O)Nc2c(C)cccc2C)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 C12 compound treatment 0.641 0.663 1.56 0.75 0.761 2.09 1.073 1.09315785764623 2.17591475370024 3.3628 0.9903 3064509 Maybridge4_003224 FC(F)(F)c1ccc(NC(=O)CSCc2cccc3ccccc23)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 C13 compound treatment 0.282 0.304 0.71 0.037 0.0475 0.13 -0.333 -0.31284214235377 -0.644496315426484 0.1157 0.1192 1304317 Maybridge4_003225 Clc1cccc(c1)c2noc(=O)n2c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 C14 compound treatment 0.25 0.272 0.64 0.407 0.418 1.15 0.618 0.63815785764623 1.31468984587235 1.7904 0.9635 1154699 Maybridge4_003226 CC(C)COC(=O)c1cn(C2CCCCC2)c3ccccc3c1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 C15 compound treatment 0.333 0.355 0.83 0.458 0.469 1.29 0.115 0.13515785764623 0.278443117025543 1.3858 0.8888 1407275 Maybridge4_003227 COC(=O)C1c2ccccc2Oc3ccccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 C16 compound treatment 0.391 0.413 0.97 0.304 0.315 0.86 0.613 0.63315785764623 1.30438918256373 1.8125 0.9843 1661086 Maybridge4_003228 COc1ccc(CC2C(=O)OC(C)(C)OC2=O)c(Cl)c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 C17 compound treatment -0.708 -0.686 -1.61 -0.52 -0.509 -1.4 -0.457 -0.43684214235377 -0.89995276548017 -2.26 -0.9747 3178374 Maybridge4_003229 CC1=C(Sc2ccccc2N1)C(=O)NN 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 C18 compound treatment -0.484 -0.462 -1.09 -0.269 -0.258 -0.71 -0.207 -0.18684214235377 -0.384919600049352 -1.2602 -0.9302 3064548 Maybridge4_003230 O=C1/C(=C/c2c[nH]c3ccccc23)/CSc4ccccc14 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 C19 compound treatment -0.684 -0.662 -1.56 -0.091 -0.0805 -0.22 -0.129 -0.10884214235377 -0.224229252434936 -1.1567 -0.7276 3178375 Maybridge4_003231 Cc1cc(Cc2cccs2)c(=O)[nH]n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 C20 compound treatment 0.176 0.198 0.46 0.063 0.0735 0.2 0.514 0.53415785764623 1.10043604905313 1.0205 0.8422 1550561 Maybridge4_003232 OC(COc1ccc(F)cc1)(c2ccc(Cl)cc2)c3ccc(Cl)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 C21 compound treatment 0.375 0.397 0.93 0.227 0.238 0.65 -0.082 -0.0618421423537703 -0.127403017333942 0.842 0.7348 1029711 Maybridge4_003233 CCOC(=O)c1cc(=O)c2ccc(OCc3ccccc3)cc2o1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 C22 compound treatment 0.091 0.113 0.27 -0.25 -0.239 -0.66 -0.439 -0.41884214235377 -0.862870377569152 -0.725 -0.6491 3178376 Maybridge4_003234 Oc1ccc(cc1)C2CC(=Nc3ccccc3S2)c4ccccc4O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 C23 mock treatment -0.125 -0.103 -0.24 0.0 0.0105 0.03 -0.065 -0.0448421423537703 -0.0923807620846468 -0.177 -0.6763 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 C24 mock treatment 0.194 0.216 0.51 -0.1 -0.0895 -0.25 -0.057 -0.0368421423537703 -0.0758997007908606 0.1072 0.1884 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 D01 compound treatment 0.3 0.322 0.76 0.308 0.319 0.88 -0.012 0.0081578576462297 0.0168062689866868 0.9519 0.8226 1653141 Maybridge4_003235 Nc1cc(=O)[nH]c(=O)n1c2ccc(Cl)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 D02 compound treatment 0.654 0.676 1.59 -0.276 -0.265 -0.73 -0.139 -0.11884214235377 -0.244830579052169 0.3552 0.2011 3178377 Maybridge4_003236 CNS(=O)(=O)c1ccc(cc1S(=O)c2ccccc2C(=O)O)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 D03 compound treatment 0.174 0.196 0.46 -0.083 -0.0725 -0.2 -0.07 -0.0498421423537703 -0.102681425393263 0.0915 0.1788 1915933 Maybridge4_003237 COC(=O)Nc1nc2cc(ccc2[nH]1)c3n[nH]c(=O)c4ccccc34 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 D04 compound treatment 0.08 0.102 0.24 0.115 0.126 0.34 -0.065 -0.0448421423537703 -0.0923807620846468 0.2839 0.6605 1252966 Maybridge4_003238 Oc1c(c2ccccc2)c(=O)[nH]c3ccc(F)cc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 D05 compound treatment 0.348 0.37 0.87 0.043 0.0535 0.15 0.036 0.0561578576462297 0.115692636749404 0.6538 0.735 3178378 Maybridge4_003239 Brc1ccc(cc1)C(=O)Cc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 D06 compound treatment 0.75 0.772 1.82 0.913 0.924 2.54 0.548 0.56815785764623 1.17048055955172 3.189 0.9569 3064551 Maybridge4_003240 CCN1C(=O)N(CC)C(=O)C(=Cc2c(O)n(CC)c(=O)n(CC)c2=O)C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 D07 compound treatment -0.276 -0.254 -0.6 -0.083 -0.0725 -0.2 -0.062 -0.0418421423537703 -0.086200364099477 -0.5102 -0.8016 3178379 Maybridge4_003241 CC(=O)O[C@@H]1CO[C@@H]([C@@H](OC(=O)C)[C@@H]1OC(=O)C)c2nc3ccccc3s2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 D08 compound treatment 0.141 0.163 0.38 0.64 0.651 1.79 0.429 0.44915785764623 0.925324772806651 1.7872 0.8723 3178380 Maybridge4_003242 CC1(C)c2ccccc2N3CC(=O)NC31/C=C/c4ccc(cc4)N5CCOCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 D09 compound treatment 0.0 0.0217 0.05 -0.04 -0.0295 -0.08 -0.079 -0.0588421423537703 -0.121222619348773 -0.0873 -0.5654 1190502 Maybridge4_003243 Clc1ccc2n(CN3CCCCC3)c4ccc(Cl)cc4c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 D10 compound treatment 0.833 0.855 2.01 0.375 0.386 1.06 -0.145 -0.12484214235377 -0.257191375022509 1.6239 0.71 3064581 Maybridge4_003244 CNC(=S)Nc1cc(Cl)cc(Cl)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 D11 compound treatment 0.367 0.389 0.91 0.333 0.344 0.94 0.214 0.23415785764623 0.482396250536147 1.3514 0.9653 1208488 Maybridge4_003245 OC(=O)CCC1CCCCCCCCCCC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 D12 compound treatment 0.763 0.785 1.85 0.852 0.863 2.37 0.491 0.51115785764623 1.05305299783349 3.042 0.9556 3064582 Maybridge4_003246 O/N=C(/Cn1nnc(n1)N2CCCC2)\c3ccc(Cl)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 D13 compound treatment 0.393 0.415 0.98 -0.741 -0.73 -2.01 -0.118 -0.0978421423537703 -0.20156779315598 -0.712 -0.3178 3064584 Maybridge4_003247 C([n+]1ccccc1)[n+]2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 D14 compound treatment 0.185 0.207 0.49 0.036 0.0465 0.13 -0.205 -0.18484214235377 -0.380799334725905 0.1347 0.2135 3178381 Maybridge4_003248 Cc1nc(SCC(=O)C(C)(C)C)nc(O)c1Cc2c(Cl)cccc2Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 D15 compound treatment 0.885 0.907 2.13 0.96 0.971 2.67 -0.054 -0.0338421423537703 -0.0697193028056908 2.7308 0.7995 3178382 Maybridge4_003249 CC(N(C(=O)Nc1ccc(Cl)cc1)C2=NCC(C)S2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 D16 compound treatment 0.083 0.105 0.25 0.0 0.0105 0.03 -0.1 -0.0798421423537703 -0.164485405244961 0.0639 0.2148 3064586 Maybridge4_003250 CC(C)(C)c1cs/c(=N\c2ccc(F)cc2F)/o1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 D17 compound treatment 0.28 0.302 0.71 0.087 0.0975 0.27 -0.056 -0.0358421423537703 -0.0738395681291373 0.5218 0.6847 3178383 Maybridge4_003251 C(CCc1nnc(SCc2ccccc2)o1)Cc3nnc(SCc4ccccc4)o3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 D18 compound treatment 0.0 0.0217 0.05 -0.174 -0.163 -0.45 0.125 0.14515785764623 0.299044443642775 -0.0572 -0.1056 3064589 Maybridge4_003252 FC(F)(F)c1ccc(Cl)c(Nc2ncnc(n2)n3cccc3)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 D19 compound treatment -0.077 -0.0553 -0.13 0.077 0.0875 0.24 -0.075 -0.0548421423537703 -0.11298208870188 -0.0015 -0.0051 1521138 Maybridge4_003253 COc1ccc(CCNC(=O)C2CCCCC2)cc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 D20 compound treatment -0.255 -0.233 -0.55 -0.16 -0.149 -0.41 -0.1 -0.0798421423537703 -0.164485405244961 -0.649 -0.9205 2078178 Maybridge4_003254 CC(C)[n+]1c(C)csc1Nc2ccc(F)c(Cl)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 D21 compound treatment 0.167 0.189 0.44 0.034 0.0445 0.12 -0.033 -0.0128421423537703 -0.026456516909502 0.3116 0.6758 1308049 Maybridge4_003255 O=c1cc(NCc2ccccc2)[nH]nc1c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 D22 compound treatment 0.344 0.366 0.86 0.385 0.396 1.09 -0.036 -0.0158421423537703 -0.0326369148946718 1.1053 0.7972 3178478 Maybridge4_003256 CCCC1=NNC(=O)C1Cc2c(Cl)cccc2Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 D23 mock treatment -0.029 -0.00735 -0.02 0.269 0.28 0.77 -0.147 -0.12684214235377 -0.261311640345955 0.2826 0.3483 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 D24 mock treatment -0.122 -0.1 -0.24 -0.036 -0.0255 -0.07 -0.157 -0.13684214235377 -0.281912966963188 -0.3394 -0.9069 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 E01 compound treatment 0.97 0.992 2.33 0.348 0.359 0.99 0.27 0.29015785764623 0.59776367959265 2.2608 0.8689 3064592 Maybridge4_003257 CSC1=NCC(=O)N1Cc2cccc(Cl)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 E02 compound treatment -0.2 -0.178 -0.42 -0.12 -0.109 -0.3 0.323 0.34315785764623 0.706950710663984 -0.0077 -0.0088 1522772 Maybridge4_003258 CCCCc1cc(C)c2ncc(C(=O)O)c(O)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 E03 compound treatment -0.25 -0.228 -0.54 -0.333 -0.322 -0.89 0.556 0.57615785764623 1.18696162084551 -0.1364 -0.0866 1340715 Maybridge4_003259 CC(C)NC(=O)N(Cc1cccs1)Cc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 E04 compound treatment 0.071 0.0927 0.22 0.19 0.201 0.55 0.036 0.0561578576462297 0.115692636749404 0.5108 0.846 1280280 Maybridge4_003260 Oc1c(c2ccccc2)c(=O)n3c4ccccc4c5cccc1c53 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 E05 compound treatment 0.083 0.105 0.25 0.238 0.249 0.68 -0.103 -0.0828421423537703 -0.170665803230131 0.4379 0.5872 3178479 Maybridge4_003261 COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(C)c3CS(=O)(=O)CCc3n2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 E06 compound treatment 0.474 0.496 1.17 0.182 0.193 0.53 1.037 1.05715785764623 2.13990842693102 2.2141 0.8879 1428973 Maybridge4_003262 COC(=O)C1=C(C)NC(=O)CC1c2ccccc2C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 E07 compound treatment -0.136 -0.114 -0.27 0.0 0.0105 0.03 0.0 0.0201578576462297 0.0415278609273661 -0.1146 -0.4187 3178480 Maybridge4_003263 CSc1nc(nc(N)c1C#N)c2ccccn2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 E08 compound treatment 0.367 0.389 0.91 0.1 0.111 0.3 0.615 0.63515785764623 1.30850944788718 1.4587 0.8977 1476870 Maybridge4_003264 COc1ccc2n(C3CC3)c(C)c(C(=O)ON4C(=O)CCC4=O)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 E09 compound treatment 0.036 0.0577 0.14 0.381 0.392 1.08 0.267 0.28715785764623 0.59158328160748 1.041 0.8427 3178481 Maybridge4_003265 Cc1cccc(C)c1NC(=O)c2cnc(NC3CCCCC3)cc2C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 E10 compound treatment -0.048 -0.0263 -0.06 0.35 0.361 0.99 0.034 0.0541578576462297 0.111572371425957 0.6006 0.6013 3063905 Maybridge4_003266 FC(F)(F)c1cc(Cl)c2ncc(nc2c1)c3ccc(Br)s3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 E11 compound treatment 0.387 0.409 0.96 0.571 0.582 1.6 1.296 1.31615785764623 2.37573489163089 2.8492 0.9434 3178482 Maybridge4_003267 FC(F)(F)c1ccc(nc1)S(=O)(=O)/C(=C/c2ccsc2)/C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 E12 compound treatment 0.364 0.386 0.91 0.375 0.386 1.06 0.595 0.61515785764623 1.26730679465271 1.8671 0.9908 1329285 Maybridge4_003268 CC(C)C1CCC(C)CC1NCc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 E13 compound treatment 0.563 0.585 1.38 0.136 0.147 0.4 -0.028 -0.0078421423537703 -0.0161558536008856 1.0172 0.7098 3063910 Maybridge4_003269 COc1ccccc1c2nn(c3cccc(n3)C(F)(F)F)c(=O)o2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 E14 compound treatment 0.96 0.982 2.31 0.739 0.75 2.06 0.071 0.0911578576462297 0.187797279909719 2.6308 0.8486 1482860 Maybridge4_003270 COc1ccc(Oc2ncccc2NC(=O)c3ccc(OC)cc3)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 E15 compound treatment 0.04 0.0617 0.15 0.105 0.116 0.32 -0.2 -0.17984214235377 -0.370498671417289 0.0531 0.1044 1317058 Maybridge4_003271 COc1ccc(CNc2nc(c3cccs3)c(C#N)c(=O)n2C)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 E16 compound treatment -0.241 -0.219 -0.52 -0.136 -0.125 -0.34 -0.069 -0.0488421423537703 -0.10062129273154 -0.555 -0.8829 3063941 Maybridge4_003272 Cc1n[nH]c(=S)n1/N=C\c2ccco2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 E17 compound treatment 0.136 0.158 0.37 0.091 0.102 0.28 -0.133 -0.11284214235377 -0.232469783081829 0.241 0.4643 1597311 Maybridge4_003273 CCOC(CNc1ccc2nnc(c3ccccc3)n2n1)OCC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 E18 compound treatment 0.579 0.601 1.41 0.579 0.59 1.62 0.4 0.42015785764623 0.865580925616676 2.2508 0.9713 3063945 Maybridge4_003274 O=C1/C(=C\c2c[nH]c3ccccc23)/C(Oc4ccccc14)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 E19 compound treatment 0.364 0.386 0.91 0.6 0.611 1.68 0.308 0.32815785764623 0.676048720738135 1.8827 0.9304 3178483 Maybridge4_003275 Cc1cc(Cc2ccc(cc2)C(F)(F)F)c(=O)[nH]n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 E20 compound treatment 0.379 0.401 0.94 0.409 0.42 1.15 0.036 0.0561578576462297 0.115692636749404 1.2765 0.8547 1460994 Maybridge4_003276 CN(C)CCC(O)(CCc1ccccc1)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 E21 compound treatment 0.167 0.189 0.44 0.0 0.0105 0.03 -0.061 -0.0408421423537703 -0.0841402314377537 0.2244 0.4957 3063949 Maybridge4_003277 CN(C)/C=N/c1nnc(Sc2ccnc3cc(Cl)ccc23)s1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 E22 compound treatment 0.391 0.413 0.97 0.19 0.201 0.55 0.759 0.77915785764623 1.60516855117533 1.8054 0.9234 1708827 Maybridge4_003278 CCOC(=O)COc1ccc(cc1)C2=Nc3ccccc3NC(C2)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 E23 mock treatment 0.136 0.158 0.37 -0.091 -0.0805 -0.22 0.107 0.12715785764623 0.261962055731756 0.2377 0.4707 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 E24 mock treatment -0.043 -0.0213 -0.05 -0.167 -0.156 -0.43 0.184 0.20415785764623 0.420592270684449 -0.0344 -0.0569 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 F01 compound treatment 0.588 0.61 1.43 0.348 0.359 0.99 0.25 0.27015785764623 0.556561026358185 1.7182 0.9405 3063951 Maybridge4_003279 Brc1ccc(cc1)C(=O)C2C(=O)OC(=CC2=O)c3ccc(Br)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 F02 compound treatment 0.385 0.407 0.96 0.208 0.219 0.6 -0.182 -0.16184214235377 -0.33341628350627 0.7065 0.5999 1535413 Maybridge4_003280 CN1CCN(CCN2C(=O)c3ccccc3Sc4cc(Cl)ccc4S2(=O)=O)CC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 F03 compound treatment 0.4 0.422 0.99 0.5 0.511 1.4 0.581 0.60115785764623 1.23846493738859 2.0976 0.9904 1134402 Maybridge4_003281 O=S(=O)(N(CCC#N)C1CCCCC1)c2cccc3nsnc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 F04 compound treatment -0.074 -0.0523 -0.12 0.091 0.102 0.28 0.12 0.14015785764623 0.288743780334159 0.2567 0.6112 3178484 Maybridge4_003282 Cc1ccccc1/C=C/c2c[nH]c3ccccc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 F05 compound treatment 0.08 0.102 0.24 0.0 0.0105 0.03 0.111 0.13115785764623 0.27020258637865 0.3108 0.8586 3063955 Maybridge4_003283 OC(=O)c1ccc(cc1C(F)(F)F)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 F06 compound treatment -0.25 -0.228 -0.54 -0.111 -0.1 -0.28 -0.182 -0.16184214235377 -0.33341628350627 -0.662 -0.9596 1062519 Maybridge4_003284 O=C(C1CCCCC1=O)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 F07 compound treatment 0.591 0.613 1.44 0.217 0.228 0.63 0.3 0.32015785764623 0.659567659444348 1.5739 0.9237 3178485 Maybridge4_003285 O=C(OC[C@H]1O[C@@H](C#N)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c3ccccc3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 F08 compound treatment 0.261 0.283 0.66 0.5 0.511 1.4 0.313 0.33315785764623 0.686349384046751 1.5901 0.9368 1658235 Maybridge4_003286 CC1(C)c2ccccc2N(CCC(=O)N)C31Oc4ccc5ccccc5c4C=C3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 F09 compound treatment 0.5 0.522 1.23 0.194 0.205 0.56 0.0 0.0201578576462297 0.0415278609273661 1.057 0.7827 1416171 Maybridge4_003287 OC(CN1CCNCC1)Cn2c3ccc(Br)cc3c4cc(Br)ccc24 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 F10 compound treatment -0.227 -0.205 -0.48 -0.1 -0.0895 -0.25 -0.5 -0.47984214235377 -0.988538469934271 -0.9915 -0.8795 1438412 Maybridge4_003288 O=C(Cn1nnc(n1)N2CCOCC2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 F11 compound treatment 0.4 0.422 0.99 0.273 0.284 0.78 0.361 0.38115785764623 0.785235751809468 1.4759 0.9933 3178486 Maybridge4_003289 COc1cc(COC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc(OC)c1.C1CCC(CC1)NC2CCCCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 F12 compound treatment 1.417 1.44 2.82 1.333 1.34 3.19 1.783 1.80315785764623 2.70928804239693 5.0335 0.9976 1614817 Maybridge4_003290 COc1ccc(CCNC(=S)NC2CC2)cc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 F13 compound treatment 0.412 0.434 1.02 0.333 0.344 0.94 0.269 0.28915785764623 0.595703546930927 1.4779 0.9773 3178487 Maybridge4_003291 CCN1/C(=C\C(=S)Nc2ccccc2)/Sc3ccccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 F14 compound treatment 0.12 0.142 0.33 0.333 0.344 0.94 0.194 0.21415785764623 0.441193597301681 0.9921 0.9069 1593331 Maybridge4_003292 CC(C)(C)C(=O)Cn1nnc(n1)N2CCOCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 F15 compound treatment 0.76 0.782 1.84 0.654 0.665 1.83 0.786 0.80615785764623 1.66079213304186 3.0747 0.999 3063998 Maybridge4_003293 CC1=[N+](C)c2cc(ccc2C1(C)C)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 F16 compound treatment -0.069 -0.0473 -0.11 0.227 0.238 0.65 0.069 0.0891578576462297 0.183677014586272 0.4186 0.6092 3178488 Maybridge4_003294 Fc1ccc(NC(=S)Nc2cc(ccc2N3CCCC3)C(F)(F)F)cc1Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 F17 compound treatment 0.167 0.189 0.44 0.333 0.344 0.94 -0.269 -0.24884214235377 -0.512647825076195 0.5053 0.4347 1142281 Maybridge4_003295 CN1C(=C(C(NC1=O)c2ccccc2)C(=O)OCc3ccccc3)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 F18 compound treatment 0.524 0.546 1.28 0.273 0.284 0.78 0.387 0.40715785764623 0.838799201014273 1.6752 0.974 1704243 Maybridge4_003296 COCc1cc(O)n2nc(Nc3cc(Cl)ccc3C)nc2n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 F19 compound treatment 0.364 0.386 0.91 0.042 0.0525 0.14 0.029 0.0491578576462297 0.101271708117341 0.6656 0.7202 1313602 Maybridge4_003297 O=c1cc(NCc2ccccc2)n(c3ccccc3)c(=O)n1c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 F20 compound treatment 0.08 0.102 0.24 0.182 0.193 0.53 0.207 0.22715785764623 0.467975321904084 0.7137 0.9571 1473392 Maybridge4_003298 CCN(CC)C(=O)Sc1nc2ccccc2c(=O)n1CC3CC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 F21 compound treatment 0.208 0.23 0.54 0.435 0.446 1.22 0.021 0.0411578576462297 0.0847906468235548 1.0677 0.7963 1547311 Maybridge4_003299 OC(=O)C1(C2C3C14)C5C2CCC3C45C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 F22 compound treatment 0.364 0.386 0.91 0.05 0.0605 0.17 -0.075 -0.0548421423537703 -0.11298208870188 0.5546 0.5968 3064002 Maybridge4_003300 CCCc1cc(=O)oc2cc(OC(=O)/C=C/c3cccs3)ccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 F23 mock treatment -0.217 -0.195 -0.46 0.0 0.0105 0.03 -0.366 -0.34584214235377 -0.712480693263352 -0.6599 -0.7779 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 F24 mock treatment 0.091 0.113 0.27 -0.095 -0.0845 -0.23 0.027 0.0471578576462297 0.0971514427938945 0.0751 0.2056 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 G01 compound treatment 0.488 0.51 1.2 0.107 0.118 0.32 0.31 0.33015785764623 0.680168986061581 1.2714 0.898 1507436 Maybridge4_003301 Cc1cc(no1)N(Cc2cccc(Cl)c2Cl)C(=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 G02 compound treatment 0.385 0.407 0.96 0.217 0.228 0.63 -0.5 -0.47984214235377 -0.988538469934271 0.3426 0.2267 1593004 Maybridge4_003302 O=c1ccc(n[nH]1)c2ccncc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 G03 compound treatment 0.13 0.152 0.36 0.16 0.171 0.47 0.143 0.16315785764623 0.336126831553794 0.6706 0.9889 3178489 Maybridge4_003303 CSC1=N/C(=C\c2ccccc2Cl)/C(=O)N1N(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 G04 compound treatment 0.217 0.239 0.56 0.609 0.62 1.7 0.233 0.25315785764623 0.521538771108889 1.6081 0.8614 3178490 Maybridge4_003304 COc1ccc(C/N=C(\C)/c2c(O)c3ccccc3n(C)c2=O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 G05 compound treatment 0.083 0.105 0.25 -0.069 -0.0585 -0.16 0.0 0.0201578576462297 0.0415278609273661 0.0734 0.2472 3064042 Maybridge4_003305 CCN(C(=O)c1cnccc1C(F)(F)F)c2ccc(Cl)cc2Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 G06 compound treatment 0.633 0.655 1.54 0.435 0.446 1.22 0.519 0.53915785764623 1.11073671236175 2.2372 0.9903 1261792 Maybridge4_003306 Cc1ccc(Oc2ncccc2NC(=O)C(=S)NCc3ccccc3)c4CCCc41 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 G07 compound treatment 1.195 1.22 2.62 0.435 0.446 1.22 0.645 0.66515785764623 1.37031342773888 3.0095 0.9409 3064045 Maybridge4_003307 Cc1nc(c2nnc(o2)c3ccccc3)c(o1)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 G08 compound treatment 0.419 0.441 1.04 0.179 0.19 0.52 0.135 0.15515785764623 0.319645770260008 1.0837 0.9006 3178491 Maybridge4_003308 COc1ccc(cc1OC2CCCC2)C3CC(=O)NN3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 G09 compound treatment -0.148 -0.126 -0.3 0.043 0.0535 0.15 0.169 0.18915785764623 0.389690280758599 0.1383 0.2703 3064046 Maybridge4_003309 CNC(=O)NC(=O)c1cnccc1C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 G10 compound treatment 0.208 0.23 0.54 0.08 0.0905 0.25 0.139 0.15915785764623 0.327886300906901 0.6449 0.9495 1193128 Maybridge4_003310 Cc1c(OCc2ccc(Cl)cc2Cl)ccc3C(=O)CC(C)(C)Oc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 G11 compound treatment -0.031 -0.00935 -0.02 0.0 0.0105 0.03 -0.071 -0.0508421423537703 -0.104741558054986 -0.0564 -0.509 3064048 Maybridge4_003311 COC(=O)c1cnc(Oc2c(Cl)cc(N)cc2Cl)cc1C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 G12 compound treatment 0.543 0.565 1.33 0.292 0.303 0.83 -0.051 -0.0308421423537703 -0.0635389048205209 1.2102 0.7717 1126959 Maybridge4_003312 COc1ccccc1C2CCN(CC2)C(=O)CSCc3cccc4ccccc34 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 G13 compound treatment 0.39 0.412 0.97 0.478 0.489 1.34 0.121 0.14115785764623 0.290803912995882 1.502 0.8938 3064052 Maybridge4_003313 COc1cccc(OC)c1CN(C)C(=O)c2cnc(Oc3ccccc3)cc2C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 G14 compound treatment 2.731 2.75 3.57 2.76 2.77 4.17 3.759 3.77915785764623 3.41092134034869 6.4411 0.9962 1245694 Maybridge4_003314 NNC(=O)Cn1c2ccccc2c3ccccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 G15 compound treatment 0.0 0.0217 0.05 0.2 0.211 0.58 0.388 0.40815785764623 0.840859333675997 0.8489 0.8307 3064053 Maybridge4_003315 CC1CC(=O)NN=C1c2cccs2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 G16 compound treatment 0.08 0.102 0.24 0.261 0.272 0.75 -0.226 -0.20584214235377 -0.424062120622094 0.324 0.3637 3178582 Maybridge4_003316 COc1cc(/C=N\n2cn[nH]c2=S)cc(OC)c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 G17 compound treatment 0.435 0.457 1.07 0.565 0.576 1.58 0.351 0.37115785764623 0.764634425192235 1.9747 0.9591 1565631 Maybridge4_003317 CSc1nc2cccc(F)c2c(=O)n1c3ccc(C)c(C)c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 G18 compound treatment 0.483 0.505 1.19 0.36 0.371 1.02 0.296 0.31615785764623 0.651327128797455 1.6493 0.9735 1496711 Maybridge4_003318 Cc1ccccc1NC(=O)COc2ccc3C(=O)CC(C)(C)Oc3c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 G19 compound treatment 0.025 0.0467 0.11 0.087 0.0975 0.27 -0.062 -0.0418421423537703 -0.086200364099477 0.1683 0.5571 3178583 Maybridge4_003319 CCc1nc(S)[nH]c(=O)c1C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 G20 compound treatment 0.107 0.129 0.3 0.0 0.0105 0.03 0.061 0.0811578576462297 0.167195953292486 0.288 0.83 1520911 Maybridge4_003320 O=C1CC(Sc2ccccc2N1)c3coc4ccccc4c3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 G21 compound treatment 0.308 0.33 0.78 -0.407 -0.396 -1.09 0.026 0.0461578576462297 0.0950913101321712 -0.1263 -0.0942 1387364 Maybridge4_003321 CC(=O)N1CCc2cc(NC(=S)Nc3ccccc3Cl)ccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 G22 compound treatment 0.423 0.445 1.05 0.692 0.703 1.93 0.629 0.64915785764623 1.33735130515131 2.4906 0.9688 1175310 Maybridge4_003322 O=C(COc1ccc(cc1)C2=Nc3ccccc3NC(C2)c4ccccc4)Nc5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 G23 mock treatment 0.036 0.0577 0.14 0.0 0.0105 0.03 -0.139 -0.11884214235377 -0.244830579052169 -0.0463 -0.1646 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 G24 mock treatment -0.105 -0.0833 -0.2 -0.038 -0.0275 -0.08 -0.073 -0.0528421423537703 -0.108861823378433 -0.2196 -0.9281 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 H01 compound treatment 0.793 0.815 1.92 0.556 0.567 1.56 0.212 0.23215785764623 0.4782759852127 2.2814 0.9071 3064847 Maybridge4_003323 N=C(NC(=S)Nc1ccccc1)N2CCOCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 H02 compound treatment 0.231 0.253 0.59 0.08 0.0905 0.25 -0.024 -0.0038421423537703 -0.00791532295399254 0.4822 0.7484 1265943 Maybridge4_003324 Oc1cc(c2ccc(F)cc2)n(c3ccccc3)c(=O)c1c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 H03 compound treatment -0.536 -0.514 -1.21 -0.375 -0.364 -1.0 -0.357 -0.33684214235377 -0.693939499307843 -1.6774 -0.9769 1493327 Maybridge4_003325 CC(C)c1c(Br)c(=O)oc2c3CCCN4CCCc(cc12)c43 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 H04 compound treatment 0.613 0.635 1.49 0.583 0.594 1.63 0.69 0.71015785764623 1.46301939751643 2.6483 0.9989 1020946 Maybridge4_003326 NC(=O)NCCc1ccccc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 H05 compound treatment 0.308 0.33 0.78 0.391 0.402 1.1 0.536 0.55615785764623 1.14575896761104 1.7463 0.9868 3064848 Maybridge4_003327 C/C(=N/O)/CC(c1ccccc1)c2c(O)c3ccccc3oc2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 H06 compound treatment 0.292 0.314 0.74 0.56 0.571 1.57 0.079 0.0991578576462297 0.204278341203505 1.4491 0.8306 1378346 Maybridge4_003328 Cn1c(=O)n(C)c2ncn(CC(O)COc3ccccc3)c2c1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 H07 compound treatment 0.071 0.0927 0.22 0.08 0.0905 0.25 0.029 0.0491578576462297 0.101271708117341 0.328 0.948 3064849 Maybridge4_003329 CO[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(=O)c3ccccc3)[C@H]1OC(=O)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 H08 compound treatment -0.031 -0.00935 -0.02 -0.37 -0.359 -0.99 0.024 0.0441578576462297 0.0909710448087246 -0.5304 -0.5346 1554777 Maybridge4_003330 CCn1c2C(=O)CCCc2c3cc(OCc4ccccc4)ccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 H09 compound treatment 1.1 1.12 2.52 0.625 0.636 1.75 -0.106 -0.0858421423537703 -0.176846201215301 2.3599 0.7688 3064850 Maybridge4_003331 OC1=C(C(=O)c2ccccc12)c3ccc(I)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 H10 compound treatment 0.345 0.367 0.86 0.011 0.0215 0.06 1.032 1.05215785764623 2.13481476996367 1.7647 0.7662 3178584 Maybridge4_003332 FC(F)(F)c1cccc(c1)n2c(S)nnc2Cn3nnc(n3)N4CCOCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 H11 compound treatment 0.143 0.165 0.39 0.067 0.0775 0.21 0.135 0.15515785764623 0.319645770260008 0.5312 0.9737 1668484 Maybridge4_003333 Fc1ccc(cc1)N(C(=O)C2(CC3CC4CC(C3)C2)C4)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 H12 compound treatment 0.22 0.242 0.57 0.31 0.321 0.88 -0.004 0.0161578576462297 0.033287330280473 0.8559 0.8161 3064851 Maybridge4_003334 COc1ccc(CCN/2C(=O)CS\C2=N/C3CC3)cc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 H13 compound treatment 0.276 0.298 0.7 0.5 0.511 1.4 0.5 0.52015785764623 1.071594191789 1.8329 0.9651 1561039 Maybridge4_003335 O=c1[nH]c2ccccc2c(=O)n1CCSc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 H14 compound treatment 1.148 1.17 2.57 0.63 0.641 1.76 -0.15 -0.12984214235377 -0.267492038331125 2.3453 0.7502 3064852 Maybridge4_003336 CC/N=C(/Nc1ccc(cc1)C(C)(C)C)\SCC2CC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 H15 compound treatment -0.222 -0.2 -0.47 -0.385 -0.374 -1.03 -0.246 -0.22584214235377 -0.465264773856559 -1.1348 -0.9274 1155855 Maybridge4_003337 Oc1c(O)c(CN2CCCCC2)c3ccccc3c1CN4CCCCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 H16 compound treatment 0.2 0.222 0.52 -0.12 -0.109 -0.3 0.036 0.0561578576462297 0.115692636749404 0.1942 0.3168 3064853 Maybridge4_003338 COC(=O)c1cccc(NC(=N)NC(=N)N)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 H17 compound treatment 0.167 0.189 0.44 0.174 0.185 0.51 -0.069 -0.0488421423537703 -0.10062129273154 0.4909 0.7205 3178585 Maybridge4_003339 Clc1ccc(cc1)S(=O)(=O)C2=CC34CCCC4(C2)C=C(C3)S(=O)(=O)c5ccc(Cl)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 H18 compound treatment 0.125 0.147 0.34 -0.043 -0.0325 -0.09 -0.026 -0.0058421423537703 -0.0120355882774391 0.1407 0.3948 3064854 Maybridge4_003340 CC(=C)CC1C(=NNC1=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 H19 compound treatment -0.074 -0.0523 -0.12 -0.16 -0.149 -0.41 0.267 0.28715785764623 0.59158328160748 0.0334 0.0457 3178586 Maybridge4_003341 CC1(C)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]2O1)n3cnc4c(N)ncnc34 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 H20 compound treatment 0.138 0.16 0.38 -0.07 -0.0595 -0.16 0.25 0.27015785764623 0.556561026358185 0.4439 0.6423 3064855 Maybridge4_003342 Clc1ccc(NC(=S)NCC2CC2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 H21 compound treatment -0.231 -0.209 -0.49 -0.037 -0.0265 -0.07 -0.067 -0.0468421423537703 -0.0965010274080934 -0.382 -0.7534 1331091 Maybridge4_003343 CN(C)CCNc1cc(nc2ccccc12)c3cccnc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 H22 compound treatment 1.0 1.02 2.4 0.923 0.934 2.57 1.118 1.13815785764623 2.21933807439382 4.1499 0.9983 1734961 Maybridge4_003344 CCCc1c(Cc2c(F)cccc2Cl)c(=O)oc3cc(O)ccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 H23 mock treatment -0.033 -0.0113 -0.03 -0.233 -0.222 -0.61 0.029 0.0491578576462297 0.101271708117341 -0.3098 -0.4996 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 H24 mock treatment -0.081 -0.0593 -0.14 0.419 0.43 1.18 -0.078 -0.0578421423537703 -0.119162486687049 0.532 0.4454 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 I01 compound treatment 0.258 0.28 0.66 0.0 0.0105 0.03 -0.062 -0.0418421423537703 -0.086200364099477 0.3468 0.5222 3178587 Maybridge4_003345 CC(C)(C)C(=O)OCc1nc(cs1)c2ccc(cc2)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 I02 compound treatment 0.25 0.272 0.64 -0.043 -0.0325 -0.09 -0.058 -0.0378421423537703 -0.0779598334525839 0.2725 0.4192 1626253 Maybridge4_003346 CSc1c(C#N)c(N)nc2sc(C(=O)c3ccc(Cl)c(Cl)c3)c(N)c12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 I03 compound treatment -0.04 -0.0183 -0.04 0.579 0.59 1.62 0.0 0.0201578576462297 0.0415278609273661 0.9343 0.5764 1244996 Maybridge4_003347 CCNC(=O)N(Cc1ccccc1)Cc2cccnc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 I04 compound treatment 0.5 0.522 1.23 0.391 0.402 1.1 0.207 0.22715785764623 0.467975321904084 1.6157 0.9419 1073759 Maybridge4_003348 CSc1ncc(Br)c(n1)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 I05 compound treatment -0.04 -0.0183 -0.04 0.136 0.147 0.4 0.059 0.0791578576462297 0.163075687969039 0.3017 0.6911 3178588 Maybridge4_003349 CC(C)(C)NC(=O)Nc1cnccc1C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 I06 compound treatment 0.381 0.403 0.95 0.048 0.0585 0.16 0.071 0.0911578576462297 0.187797279909719 0.7482 0.7643 3064856 Maybridge4_003350 CCOC(=O)CC1=Nn2c(nnc2SC1)c3cccs3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 I07 compound treatment 0.0 0.0217 0.05 0.571 0.582 1.6 0.172 0.19215785764623 0.395870678743769 1.1805 0.7168 3178589 Maybridge4_003351 Cc1nc(C(=O)NCC(=O)c2ccc(Cl)cc2)c(o1)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 I08 compound treatment -0.087 -0.0653 -0.15 0.143 0.154 0.42 -0.206 -0.18584214235377 -0.382859467387628 -0.0662 -0.1122 1403866 Maybridge4_003352 O=c1cc([nH]c(=O)[nH]1)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 I09 compound treatment 0.227 0.249 0.58 0.042 0.0525 0.14 0.483 0.50315785764623 1.03657193653971 1.0195 0.8504 3178590 Maybridge4_003353 COc1ccc(CN(C)C(=O)c2cnc(OC)cc2C(F)(F)F)c(OC)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 I10 compound treatment 0.423 0.445 1.05 0.545 0.556 1.53 0.548 0.56815785764623 1.17048055955172 2.161 0.9869 1529338 Maybridge4_003354 CCCCc1ccc(NC(=O)CSc2nc(C3CCCCC3)c(C#N)c(=O)[nH]2)c(C)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 I11 compound treatment 0.565 0.587 1.38 0.727 0.738 2.03 0.9 0.92015785764623 1.89564725647831 3.0613 0.9878 3064857 Maybridge4_003355 CN(C(=O)c1cn(C)c(=O)cc1C(F)(F)F)c2ccc(Cl)c(Cl)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 I12 compound treatment 0.333 0.355 0.83 0.0 0.0105 0.03 -0.171 -0.15084214235377 -0.310754824227314 0.319 0.3581 1141964 Maybridge4_003356 COC(=O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c3cccc4nonc34 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 I13 compound treatment 0.576 0.598 1.41 0.217 0.228 0.63 0.138 0.15815785764623 0.325826168245178 1.3608 0.8652 3064858 Maybridge4_003357 CSc1nc(Nc2cccc(c2)C(F)(F)F)cc(c1C#N)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 I14 compound treatment 0.269 0.291 0.68 0.273 0.284 0.78 0.276 0.29615785764623 0.61012447556299 1.1968 0.995 1260487 Maybridge4_003358 Cc1ccc(Sc2ncccc2NC(=O)c3cccc4ccccc34)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 I15 compound treatment 0.073 0.0947 0.22 0.15 0.161 0.44 0.115 0.13515785764623 0.278443117025543 0.544 0.9591 1269491 Maybridge4_003359 CCOC(=O)c1cnn2c1nc(Sc3cccc(OC)c3)c4ccccc42 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 I16 compound treatment 0.379 0.401 0.94 0.409 0.42 1.15 0.296 0.31615785764623 0.651327128797455 1.5858 0.9757 1008109 Maybridge4_003360 S=C(Nc1ccccn1)Nc2ccccn2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 I17 compound treatment 0.318 0.34 0.8 0.0 0.0105 0.03 0.0 0.0201578576462297 0.0415278609273661 0.502 0.627 3064859 Maybridge4_003361 O/N=C/Nc1ccc2nnc(c3ccccc3)n2n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 I18 compound treatment -0.006 0.0157 0.04 0.316 0.327 0.9 -0.031 -0.0108421423537703 -0.0223362515860555 0.5264 0.586 1290576 Maybridge4_003362 Oc1ccc2c(=O)c(coc2c1)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 I19 compound treatment 0.217 0.239 0.56 -0.105 -0.0945 -0.26 0.37 0.39015785764623 0.803776945764978 0.6384 0.6294 3064860 Maybridge4_003363 Cc1ccc(Cc2cc(C)n[nH]c2=O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 I20 compound treatment -0.04 -0.0183 -0.04 0.0 0.0105 0.03 0.1 0.12015785764623 0.247541127099694 0.1347 0.5327 1499068 Maybridge4_003364 CC(=O)NC1C(c2ccccc2)S(=O)(=O)c3ccccc3NC1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 I21 compound treatment 0.043 0.0647 0.15 0.429 0.44 1.21 -0.036 -0.0158421423537703 -0.0326369148946718 0.7663 0.6293 1721722 Maybridge4_003365 CC(=O)N1CCc2cc(NC(=S)NCc3cccs3)ccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 I22 compound treatment 0.217 0.239 0.56 0.286 0.297 0.81 0.094 0.11415785764623 0.235180331129354 0.9304 0.9147 1210152 Maybridge4_003366 CCC(=O)N1C(CC(=Nc2ccccc12)c3ccccc3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 I23 mock treatment 0.273 0.295 0.69 0.048 0.0585 0.16 -0.161 -0.14084214235377 -0.290153497610081 0.3256 0.4236 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 I24 mock treatment 0.444 0.466 1.1 0.087 0.0975 0.27 0.171 0.19115785764623 0.393810546082046 1.0146 0.8493 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 J01 compound treatment 0.636 0.658 1.55 0.13 0.141 0.39 0.259 0.27915785764623 0.575102220313694 1.4482 0.8543 1243119 Maybridge4_003367 Cc1c(O)c(c2ccccc2)c(=O)n(c3ccccn3)c1c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 J02 compound treatment 0.2 0.222 0.52 0.13 0.141 0.39 0.212 0.23215785764623 0.4782759852127 0.8001 0.9926 1140611 Maybridge4_003368 CCCCc1c(O)cc(c2ccccc2)n(Cc3ccccc3)c1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 J03 compound treatment 0.16 0.182 0.43 0.346 0.357 0.98 0.207 0.22715785764623 0.467975321904084 1.0825 0.9278 3178591 Maybridge4_003369 Cc1ccc(cc1)C(=O)/C=C\2/NCCNC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 J04 compound treatment 0.037 0.0587 0.14 -0.083 -0.0725 -0.2 0.655 0.67515785764623 1.39091475435611 0.7678 0.5438 3178682 Maybridge4_003370 CC(=O)O[C@H]1[C@H](O[C@@H]2OC(C)(C)O[C@H]12)C(O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 J05 compound treatment 0.0 0.0217 0.05 -0.19 -0.179 -0.49 -0.143 -0.12284214235377 -0.253071109699062 -0.4014 -0.7212 1447328 Maybridge4_003371 CC(C)(C)C(=O)CC(Nc1ccccc1)c2ccc(Cl)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 J06 compound treatment 0.13 0.152 0.36 0.583 0.594 1.63 0.464 0.48415785764623 0.997429415966965 1.7234 0.8862 1256088 Maybridge4_003372 C=CCC1(CCCCC1)NCCc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 J07 compound treatment -0.182 -0.16 -0.38 -0.182 -0.171 -0.47 0.118 0.13815785764623 0.284623515010712 -0.3255 -0.4877 1171716 Maybridge4_003373 CN1CCCC(C1)OC(=O)C2=C(C)NC3(O)c4ccccc4C(=O)C23O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 J08 compound treatment 0.75 0.772 1.82 0.545 0.556 1.53 0.4 0.42015785764623 0.865580925616676 2.4291 0.9621 1583880 Maybridge4_003374 CC(C)(C)Oc1ccc(CC(CO)NC(=O)OCC2c3ccccc3-c4ccccc24)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 J09 compound treatment 0.182 0.204 0.48 0.136 0.147 0.4 -0.045 -0.0248421423537703 -0.0511781088501813 0.4795 0.7637 1604468 Maybridge4_003375 COc1ccccc1C2CCN(CC2)S(=O)(=O)c3ccccc3Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 J10 compound treatment -0.316 -0.294 -0.69 -0.158 -0.147 -0.41 -0.379 -0.35884214235377 -0.739262417865755 -1.0605 -0.9721 3064861 Maybridge4_003376 Cc1cc(OC(=O)c2ccco2)nc(SCc3c(Cl)cccc3Cl)n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 J11 compound treatment 0.522 0.544 1.28 0.55 0.561 1.54 0.707 0.72715785764623 1.49804165276572 2.4925 0.9968 3178683 Maybridge4_003377 CC(C)C1(C)N2C(=O)c3ccccc3C2=NC1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 J12 compound treatment 0.08 0.102 0.24 0.048 0.0585 0.16 0.047 0.0671578576462297 0.13835409602836 0.3108 0.9722 3064862 Maybridge4_003378 O=C1CS/C(=N\C2CC2)/N1Cc3cccs3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 J13 compound treatment 1.943 1.96 3.2 0.958 0.969 2.66 1.0 1.02015785764623 2.10166052265064 4.5952 0.9861 1167872 Maybridge4_003379 OC(=O)CNC(=O)CSc1ccccn1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 J14 compound treatment 0.208 0.23 0.54 0.333 0.344 0.94 0.419 0.43915785764623 0.904723446189418 1.3793 0.9749 1457281 Maybridge4_003380 COCc1cc(OC(=O)N(C)C)nc(n1)c2ccncc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 J15 compound treatment 0.385 0.407 0.96 0.667 0.678 1.86 0.567 0.58715785764623 1.20962308012446 2.3256 0.962 3178684 Maybridge4_003381 CN(C)/C=N/n1cnc2sc3CCCCc3c2c1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 J16 compound treatment 0.345 0.367 0.86 0.458 0.469 1.29 0.647 0.66715785764623 1.37443369306232 2.0348 0.9824 3178685 Maybridge4_003382 NC(=N)NC(=N)Nc1cc(n[nH]1)c2cccs2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 J17 compound treatment 0.13 0.152 0.36 0.0 0.0105 0.03 -0.296 -0.27584214235377 -0.568271406942723 -0.1054 -0.1569 1294257 Maybridge4_003383 COc1cc(Cc2cc(OC)c(C)cc2OC)c(OC)cc1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 J18 compound treatment 0.0 0.0217 0.05 -0.045 -0.0345 -0.09 0.128 0.14815785764623 0.305224841627945 0.151 0.4665 3178686 Maybridge4_003384 CCCCc1c(C)nc(nc1O)c2ccc(Cl)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 J19 compound treatment 0.217 0.239 0.56 0.0 0.0105 0.03 0.026 0.0461578576462297 0.0950913101321712 0.3958 0.6941 3176922 Maybridge4_003385 OC[C@H]1O[C@H](C[C@@H]1O)n2cc(Br)c(=O)[nH]c2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 J20 compound treatment -0.045 -0.0233 -0.05 0.029 0.0395 0.11 -0.191 -0.17084214235377 -0.351957477461779 -0.1722 -0.4623 3064863 Maybridge4_003386 COc1cc(/C=N/c2ccc(Cl)cc2)ccc1OC(=O)/C=C/c3cccs3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 J21 compound treatment 0.364 0.386 0.91 0.0 0.0105 0.03 0.143 0.16315785764623 0.336126831553794 0.7346 0.7589 1169652 Maybridge4_003387 C1CN(CCO1)c2c3CCc4ccccc4-c3nc5ccccc25 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 J22 compound treatment 0.625 0.647 1.52 0.522 0.533 1.46 0.521 0.54115785764623 1.11485697768519 2.3668 0.9915 1608425 Maybridge4_003388 CCCC1=NN(C(=O)C(C)(C)C)C(=O)C1Cc2c(F)cccc2Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 J23 mock treatment 0.227 0.249 0.58 -0.095 -0.0845 -0.23 -0.283 -0.26284214235377 -0.541489682340321 -0.1089 -0.1312 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 J24 mock treatment 0.074 0.0957 0.23 0.136 0.147 0.4 0.143 0.16315785764623 0.336126831553794 0.5565 0.975 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 K01 compound treatment -0.905 -0.883 -2.08 -0.56 -0.549 -1.51 -0.704 -0.68384214235377 -1.40880553292582 -2.8848 -0.9847 3064864 Maybridge4_003389 CSC1=N/C(=C\c2ccccc2O)/C(=O)N1Cc3ccc(Cl)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 K02 compound treatment 0.556 0.578 1.36 0.4 0.411 1.13 0.814 0.83415785764623 1.71847584757011 2.428 0.9853 1422721 Maybridge4_003390 CCOC(=O)c1cnn(C(=O)COc2ccc(C)c3CCCc32)c1N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 K03 compound treatment 0.375 0.397 0.93 0.476 0.487 1.34 0.021 0.0411578576462297 0.0847906468235548 1.3595 0.8328 3178687 Maybridge4_003391 CSC1=N/C(=C\c2ccc(Cl)cc2)/C(=O)N1CCc3c[nH]c4ccccc34 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 K04 compound treatment -0.2 -0.178 -0.42 -0.12 -0.109 -0.3 -0.138 -0.11784214235377 -0.242770446390446 -0.556 -0.9747 1502240 Maybridge4_003392 COC(=O)c1[nH]c(C(=O)OC)c(O)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 K05 compound treatment 0.174 0.196 0.46 0.217 0.228 0.63 0.163 0.18315785764623 0.37732948478826 0.8446 0.9784 3064865 Maybridge4_003393 COc1cccc(NC(=O)c2cnccc2C(F)(F)F)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 K06 compound treatment 0.129 0.151 0.35 -0.115 -0.104 -0.29 0.0 0.0201578576462297 0.0415278609273661 0.0629 0.1373 3178688 Maybridge4_003394 CCOC(=O)/C=C(\C)/Nc1cccc(N\C(=C\C(=O)OCC)\C)c1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 K07 compound treatment 1.314 1.34 2.73 0.083 0.0935 0.26 0.206 0.22615785764623 0.465915189242361 1.995 0.7166 3064866 Maybridge4_003395 FC(F)(F)c1ccc(cc1)c2nc(NC(=O)Nc3ccccc3)cs2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 K08 compound treatment 0.31 0.332 0.78 -0.032 -0.0215 -0.06 0.121 0.14115785764623 0.290803912995882 0.5843 0.7 1570272 Maybridge4_003396 CCC1N(CCc2c1[nH]c3ccccc23)C(=O)c4ccc(Cl)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 K09 compound treatment -0.032 -0.0103 -0.02 0.036 0.0465 0.13 0.261 0.28115785764623 0.579222485637141 0.3942 0.664 3064867 Maybridge4_003397 FC(F)(F)c1ccncc1C(=O)NC(=O)Nc2ccc(Cl)cc2Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 K10 compound treatment 0.222 0.244 0.57 0.375 0.386 1.06 0.867 0.88715785764623 1.82766287864145 1.9978 0.9127 1687043 Maybridge4_003398 Cc1cc(C)c(COc2ccc3C(=O)CC(C)(C)Oc3c2C)c(C)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 K11 compound treatment 0.103 0.125 0.29 0.043 0.0535 0.15 0.216 0.23615785764623 0.486516515859593 0.5351 0.912 3064868 Maybridge4_003399 FC(F)(F)c1ccc(nc1)n2nc(oc2=O)c3cccc(c3)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 K12 compound treatment 0.706 0.728 1.71 0.259 0.27 0.74 0.091 0.11115785764623 0.228999933144184 1.5481 0.8238 1713701 Maybridge4_003400 COc1cccc(c1)C2CCN(CC2)C(=O)c3cccc4ccccc34 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 K13 compound treatment 0.705 0.727 1.71 0.208 0.219 0.6 0.423 0.44315785764623 0.912963976836311 1.8607 0.9171 3064869 Maybridge4_003401 Cc1cc(C)c2c(=O)cc(oc2c1)c3ccccc3Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 K14 compound treatment 0.036 0.0577 0.14 0.625 0.636 1.75 0.796 0.81615785764623 1.68139345965909 2.0573 0.8473 3178689 Maybridge4_003402 FC(F)(F)c1ccc(cc1)C(=O)Nc2cccnc2Sc3ccc(Cl)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 K15 compound treatment 0.261 0.283 0.66 0.261 0.272 0.75 0.022 0.0421578576462297 0.0868507794852781 0.8648 0.8621 1294252 Maybridge4_003403 CCOC(=O)c1cnn2c1nc(Sc3ccc(C)cc3)c4ccccc42 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 K16 compound treatment 0.24 0.262 0.62 0.217 0.228 0.63 0.182 0.20215785764623 0.416472005361002 0.9568 0.9852 1553374 Maybridge4_003404 C1CN(CCO1)c2nnc(c3ccccc3)c(n2)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 K17 compound treatment 0.24 0.262 0.62 0.045 0.0555 0.15 0.171 0.19115785764623 0.393810546082046 0.6709 0.8987 1663105 Maybridge4_003405 COc1ccc(Cc2cc(n[nH]c2=O)c3cccs3)c(OC)c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 K18 compound treatment -0.444 -0.422 -0.99 -0.083 -0.0725 -0.2 0.226 0.24615785764623 0.507117842476826 -0.3958 -0.3493 3064947 Maybridge4_003406 OC[C@H]1OC(Oc2ccc(cc2)c3coc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 K19 compound treatment 0.314 0.336 0.79 -0.111 -0.1 -0.28 -0.076 -0.0558421423537703 -0.115042221363603 0.2301 0.2725 1252838 Maybridge4_003407 Cc1cc(C)n(NC(=S)NC2CCCC2)c(=O)c1C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 K20 compound treatment 0.226 0.248 0.58 0.176 0.187 0.51 0.2 0.22015785764623 0.453554393272021 0.8942 0.9948 1353357 Maybridge4_003408 S=C1CC(Sc2ccccc2N1)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 K21 compound treatment 0.065 0.0867 0.2 0.333 0.344 0.94 0.027 0.0471578576462297 0.0971514427938945 0.7188 0.7406 1332355 Maybridge4_003409 CC(=O)N1CCc2cc(NC(=S)NC3CCCCCC3)ccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 K22 compound treatment 0.036 0.0577 0.14 0.077 0.0875 0.24 0.229 0.24915785764623 0.513298240461996 0.5135 0.8811 3064948 Maybridge4_003410 CNC(=O)c1cc(OC)ccc1Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 K23 mock treatment -0.156 -0.134 -0.32 0.0 0.0105 0.03 -0.026 -0.0058421423537703 -0.0120355882774391 -0.1727 -0.5437 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 K24 mock treatment -0.065 -0.0433 -0.1 -0.091 -0.0805 -0.22 0.128 0.14815785764623 0.305224841627945 -0.0103 -0.0263 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 L01 compound treatment -0.241 -0.219 -0.52 -0.192 -0.181 -0.5 -0.237 -0.21684214235377 -0.44672357990105 -0.8437 -0.9982 3064949 Maybridge4_003411 Cc1ncc(CO)c(/C=N/O)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 L02 compound treatment 0.154 0.176 0.41 -0.32 -0.309 -0.85 -0.194 -0.17384214235377 -0.358137875446949 -0.4591 -0.4541 2085598 Maybridge4_003412 CSc1sc(=S)sc1SC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 L03 compound treatment 1.04 1.06 2.45 1.042 1.05 2.84 -0.011 0.0091578576462297 0.01886640164841 3.0625 0.8172 1341478 Maybridge4_003413 NNC(=O)CC1(CC2CC3CC(C2)C1)C3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 L04 compound treatment 0.458 0.48 1.13 0.038 0.0485 0.13 -0.231 -0.21084214235377 -0.43436278393071 0.4777 0.3927 1914392 Maybridge4_003414 O=C(c1ccccc1)n2ccc3ccccc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 L05 compound treatment 0.25 0.272 0.64 0.043 0.0535 0.15 0.115 0.13515785764623 0.278443117025543 0.6147 0.8628 3178690 Maybridge4_003415 C(SC1(CC2CC3CC(C2)C1)C3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 L06 compound treatment 0.385 0.407 0.96 1.045 1.06 2.84 -0.08 -0.0598421423537703 -0.123282752010496 2.1203 0.7071 1103414 Maybridge4_003416 OC(=O)C1CCCN1C(=O)OCC2c3ccccc3-c4ccccc24 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 L07 compound treatment -0.25 -0.228 -0.54 -0.16 -0.149 -0.41 -0.5 -0.47984214235377 -0.988538469934271 -1.118 -0.9335 3064950 Maybridge4_003417 Oc1ccccc1c2cc(c(C#N)c(=O)[nH]2)c3ccc4OCOc4c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 L08 compound treatment 0.172 0.194 0.46 0.0 0.0105 0.03 -0.128 -0.10784214235377 -0.222169119773213 0.1515 0.2984 3178691 Maybridge4_003418 FC(F)(F)c1cccc(c1)N2CCN(CC2)C3=Cc4ccccc4C3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 L09 compound treatment -0.36 -0.338 -0.8 -0.071 -0.0605 -0.17 -0.242 -0.22184214235377 -0.457024243209666 -0.8193 -0.8784 3064952 Maybridge4_003419 O=C(/C=C\1/NCCOC1=O)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 L10 compound treatment 0.074 0.0957 0.23 0.652 0.663 1.82 0.355 0.37515785764623 0.772874955839128 1.6272 0.8175 1604086 Maybridge4_003420 Clc1cccc(Cl)c1Cn2nnc(n2)N3CCCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 L11 compound treatment 0.313 0.335 0.79 0.286 0.297 0.81 0.025 0.0451578576462297 0.0930311774704479 0.9787 0.8609 1004954 Maybridge4_003421 N(C(=Nc1ccccc1)Nc2ccccc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 L12 compound treatment -0.437 -0.415 -0.98 -0.065 -0.0545 -0.15 -0.092 -0.0718421423537703 -0.148004343951175 -0.736 -0.7363 3178692 Maybridge4_003422 CC1CN(CC(C)O1)c2ccc(NC(=S)NCc3ccco3)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 L13 compound treatment 0.107 0.129 0.3 0.111 0.122 0.33 -0.048 -0.0278421423537703 -0.0573585068353511 0.3344 0.7361 3178693 Maybridge4_003423 FC(F)(F)C(NC(=O)Oc1ccccc1)(Oc2ccccc2)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 L14 compound treatment 0.37 0.392 0.92 0.222 0.233 0.64 0.344 0.36415785764623 0.750213496560172 1.334 0.9888 3064954 Maybridge4_003424 COCc1cc(O)nc(SCC(=O)C(C)(C)C)n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 L15 compound treatment 0.259 0.281 0.66 0.186 0.197 0.54 -0.278 -0.25784214235377 -0.531189019031704 0.3863 0.3844 1022292 Maybridge4_003425 O=C1NC(Cc2ccccc2)C(=O)N1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 L16 compound treatment 0.28 0.302 0.71 0.115 0.126 0.34 0.179 0.19915785764623 0.410291607375832 0.8458 0.951 3064955 Maybridge4_003426 FC(F)(F)c1cc(cc(c1)C(F)(F)F)c2nnn(CC(=O)c3ccc(Cl)cc3)n2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 L17 compound treatment 0.0 0.0217 0.05 -0.182 -0.171 -0.47 -0.148 -0.12784214235377 -0.263371773007679 -0.3946 -0.728 1517030 Maybridge4_003427 CC(=O)Oc1ccc(OC(=O)C)c2cc3c(OC(=O)C)ccc(OC(=O)C)c3cc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 L18 compound treatment 0.12 0.142 0.33 0.136 0.147 0.4 0.067 0.0871578576462297 0.179556749262825 0.5285 0.9564 3064957 Maybridge4_003428 CCN(CC)C(=S)Oc1nc(nc(C)c1CC(=C)C)c2ccc(Cl)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 L19 compound treatment 0.464 0.486 1.14 0.273 0.284 0.78 -0.061 -0.0408421423537703 -0.0841402314377537 1.0609 0.7657 1414175 Maybridge4_003429 NNC(=O)C1C(C1c2ccccc2)C(=O)NN 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 L20 compound treatment 0.517 0.539 1.27 0.059 0.0695 0.19 0.05 0.0701578576462297 0.14453449401353 0.9254 0.7176 1151671 Maybridge4_003430 CC(C)(C)C(=O)CSc1nc2ccccc2c(=O)n1CC3CC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 L21 compound treatment 0.929 0.951 2.24 0.375 0.386 1.06 0.75 0.77015785764623 1.58662735721982 2.8188 0.9589 1294591 Maybridge4_003431 C1CCN(CC1)c2cc(nc3ccccc23)c4cccs4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 L22 compound treatment 0.379 0.401 0.94 1.16 1.17 2.99 1.212 1.23215785764623 2.30480050734524 3.5997 0.9256 3178694 Maybridge4_003432 CCCC1=NN(C(=O)/C=C/c2cccs2)C(=O)C1Cc3c(F)cccc3Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 L23 mock treatment 0.243 0.265 0.62 0.185 0.196 0.54 0.154 0.17415785764623 0.35878829083275 0.8768 0.9772 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 L24 mock treatment 0.171 0.193 0.45 -0.118 -0.107 -0.3 -0.016 0.0041578576462297 0.00856573833979366 0.0961 0.1777 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 M01 compound treatment 0.242 0.264 0.62 0.125 0.136 0.37 0.406 0.42615785764623 0.877941721587016 1.08 0.9493 1614322 Maybridge4_003433 CC(C)NC(=O)N(Cc1ccccc1)Cc2cccnc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 M02 compound treatment -0.64 -0.618 -1.45 -0.261 -0.25 -0.69 -0.357 -0.33684214235377 -0.693939499307843 -1.6378 -0.9346 1632856 Maybridge4_003434 CCCCn1c(O)cc(C)c(C#N)c1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 M03 compound treatment -0.128 -0.106 -0.25 -0.364 -0.353 -0.97 -0.231 -0.21084214235377 -0.43436278393071 -0.9559 -0.8747 3178695 Maybridge4_003435 CSC1=N/C(=C\Nc2cccc(Cl)c2)/C(=O)N1Cc3cccc(Cl)c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 M04 compound treatment -0.185 -0.163 -0.38 0.0 0.0105 0.03 0.12 0.14015785764623 0.288743780334159 -0.0384 -0.0798 1626500 Maybridge4_003436 S=C(NCC1CC1)Nc2ccc3[nH]ccc3c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 M05 compound treatment 0.348 0.37 0.87 0.25 0.261 0.72 0.001 0.0211578576462297 0.0435879935890893 0.9406 0.8344 3178774 Maybridge4_003437 FC(F)(F)c1ccncc1C(=O)Nc2nc3ccccc3s2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 M06 compound treatment 0.455 0.477 1.12 0.409 0.42 1.15 0.622 0.64215785764623 1.32293037651924 2.0768 0.9973 3064958 Maybridge4_003438 NNC(=O)CC1=Nn2c(nnc2SC1)c3cccs3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 M07 compound treatment 0.16 0.182 0.43 0.0 0.0105 0.03 0.172 0.19215785764623 0.395870678743769 0.492 0.8436 3178775 Maybridge4_003439 CCN(Cc1cc(Cl)cc(Cl)c1)C(=O)c2cnc(OC)cc2C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 M08 compound treatment 0.042 0.0637 0.15 0.043 0.0535 0.15 0.061 0.0811578576462297 0.167195953292486 0.2679 0.9983 1042478 Maybridge4_003440 CNc1cc(=O)n(C)c(=O)n1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 M09 compound treatment 0.171 0.193 0.45 0.2 0.211 0.58 0.303 0.32315785764623 0.665748057429518 0.98 0.9883 3064959 Maybridge4_003441 Fc1ccc(NC(=O)c2cnccc2C(F)(F)F)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 M10 compound treatment 0.143 0.165 0.39 0.15 0.161 0.44 0.143 0.16315785764623 0.336126831553794 0.6724 0.994 1313888 Maybridge4_003442 COc1cc(ccc1O)C2=NC(O)C(=O)Nc3ccc(Cl)cc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 M11 compound treatment -0.043 -0.0213 -0.05 0.0 0.0105 0.03 -0.25 -0.22984214235377 -0.473505304503453 -0.2856 -0.5988 3064960 Maybridge4_003443 NNC(=O)c1cc(OCC(F)(F)F)nc(OCC(F)(F)F)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 M12 compound treatment 0.143 0.165 0.39 0.13 0.141 0.39 0.324 0.34415785764623 0.709010843325707 0.8559 0.9559 3178776 Maybridge4_003444 Fc1ccc(cc1)c2nnc(CSCc3cccc4ccccc34)o2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 M13 compound treatment 0.545 0.567 1.33 0.0 0.0105 0.03 0.065 0.0851578576462297 0.175436483939379 0.8876 0.66 3178777 Maybridge4_003445 Clc1ccc(cc1)C(=O)CC(C(=O)c2ccccc2)c3cccs3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 M14 compound treatment 0.042 0.0637 0.15 0.182 0.193 0.53 0.321 0.34115785764623 0.702830445340537 0.7977 0.8939 3064961 Maybridge4_003446 Nn1c(cc(c(C#N)c1=O)C(F)(F)F)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 M15 compound treatment 0.25 0.272 0.64 0.19 0.201 0.55 0.32 0.34015785764623 0.700770312678814 1.0917 0.9953 3178778 Maybridge4_003447 CCOC(=O)c1cnn2c1nc(Oc3cc(cc(c3)C(F)(F)F)C(F)(F)F)c4ccccc42 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 M16 compound treatment 0.148 0.17 0.4 0.429 0.44 1.21 0.5 0.52015785764623 1.071594191789 1.5464 0.9298 1593342 Maybridge4_003448 CC(C)NC(=O)c1cccc2cccc(Sc3ccccc3)c12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 M17 compound treatment 0.083 0.105 0.25 0.0 0.0105 0.03 -0.066 -0.0458421423537703 -0.0944408947463701 0.1043 0.3933 1609655 Maybridge4_003449 O=c1[nH]nc(cc1CC2CCCCC2)c3cccs3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 M18 compound treatment 0.333 0.355 0.83 -0.143 -0.132 -0.36 -0.562 -0.54184214235377 -1.11626669496111 -0.3729 -0.2589 1690877 Maybridge4_003450 O=c1n(c2ccccc2)c(=O)n3C4CCC(C4)n31 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 M19 compound treatment -0.348 -0.326 -0.77 -0.05 -0.0395 -0.11 -0.097 -0.0768421423537703 -0.158305007259792 -0.5972 -0.7547 1634815 Maybridge4_003451 Cc1cc(C)n(NC(=S)NCc2cccs2)c(=O)c1C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 M20 compound treatment -0.25 -0.228 -0.54 -0.13 -0.119 -0.33 -0.472 -0.45184214235377 -0.930854755406019 -1.0371 -0.9229 3065001 Maybridge4_003452 C1Sc2ccccc2C3=Nc4ccccc4SC(C13)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 M21 compound treatment -0.667 -0.645 -1.52 -0.3 -0.289 -0.8 -0.788 -0.76784214235377 -1.58185667651057 -2.249 -0.9643 3065002 Maybridge4_003453 CN(C)/C=C/C(=O)c1ccc(OCc2ccc(Cl)c(Cl)c2)c(C)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 M22 compound treatment 0.0 0.0217 0.05 0.1 0.111 0.3 -0.156 -0.13584214235377 -0.279852834301465 0.0432 0.1038 3065003 Maybridge4_003454 NC(=O)c1cc(Cl)ccc1I 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 M23 mock treatment -0.043 -0.0213 -0.05 0.0 0.0105 0.03 -0.441 -0.42084214235377 -0.866990642892598 -0.5128 -0.5902 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 M24 mock treatment 0.115 0.137 0.32 -0.04 -0.0295 -0.08 0.173 0.19315785764623 0.397930811405493 0.3686 0.7117 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 N01 compound treatment -0.857 -0.835 -1.97 -0.087 -0.0765 -0.21 -0.25 -0.22984214235377 -0.473505304503453 -1.5292 -0.7525 1588083 Maybridge4_003455 CC(=O)Oc1ccc(cc1)c2coc3cc(OC(=O)C)cc(OC(=O)C)c3c2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 N02 compound treatment 0.542 0.564 1.33 0.609 0.62 1.7 1.061 1.08115785764623 2.16404120586493 2.9978 0.981 1124592 Maybridge4_003456 CC1CC2(CCCCC2)N(Cc3ccccc13)S(=O)(=O)c4ccc(C)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 N03 compound treatment 0.481 0.503 1.18 0.75 0.761 2.09 0.871 0.89115785764623 1.83590340928834 2.9492 0.9757 3065004 Maybridge4_003457 CNC(=S)C1(CC2CC3CC(C2)C1)C3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 N04 compound treatment 0.4 0.422 0.99 0.522 0.533 1.46 0.121 0.14115785764623 0.290803912995882 1.5854 0.8849 1007974 Maybridge4_003458 O=C(Nc1ccccc1)OC2CCCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 N05 compound treatment 0.609 0.631 1.48 0.619 0.63 1.73 0.4 0.42015785764623 0.865580925616676 2.355 0.9661 3178779 Maybridge4_003459 CC(CNc1ccccc1)/C(=N/c2ccccc2)/Nc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 N06 compound treatment 0.273 0.295 0.69 0.25 0.261 0.72 -0.049 -0.0288421423537703 -0.0594186394970744 0.7792 0.7806 1711036 Maybridge4_003460 CC1(C)c2ccccc2N3CC(=O)N(CC=C)C31C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 N07 compound treatment -0.091 -0.0693 -0.16 -0.318 -0.307 -0.84 -0.219 -0.19884214235377 -0.409641191990031 -0.8184 -0.8588 854262 Maybridge4_003461 CC(N)(Cc1cccc(O)c1)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 N08 compound treatment -0.048 -0.0263 -0.06 -0.015 -0.00445 -0.01 -0.229 -0.20884214235377 -0.430242518607264 -0.2913 -0.6698 1129507 Maybridge4_003462 CC(N(C(=O)c1sc2ccccc2c1Cl)c3ccccn3)c4ccco4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 N09 compound treatment 1.045 1.07 2.46 1.091 1.1 2.9 0.925 0.94515785764623 1.94715057302139 4.2168 0.9874 1387784 Maybridge4_003463 COc1ccc(Sc2ccccc2COC(=O)C)c(c1)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 N10 compound treatment 0.818 0.84 1.98 0.762 0.773 2.12 0.738 0.75815785764623 1.56190576527914 3.2678 0.9922 1366361 Maybridge4_003464 NNC(=O)Cn1nnc(n1)N2CCCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 N11 compound treatment 0.043 0.0647 0.15 -0.103 -0.0925 -0.25 -0.171 -0.15084214235377 -0.310754824227314 -0.2383 -0.5551 3178780 Maybridge4_003465 CC1(C)NCS[C@H]1C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 N12 compound treatment -0.517 -0.495 -1.17 -0.043 -0.0325 -0.09 -0.894 -0.87384214235377 -1.80023073865324 -1.7636 -0.8217 2078075 Maybridge4_003466 CC[n+]1c(C)csc1Nc2ccc(cc2)N3CC(C)OC(C)C3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 N13 compound treatment 0.514 0.536 1.26 0.375 0.386 1.06 0.156 0.17615785764623 0.362908556156197 1.5487 0.9187 3178781 Maybridge4_003467 CCOC(NC(=O)Nc1ccc(Br)cc1)(C(F)(F)F)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 N14 compound treatment 0.12 0.142 0.33 0.0 0.0105 0.03 -0.125 -0.10484214235377 -0.215988721788043 0.0844 0.212 3065007 Maybridge4_003468 FC(F)(F)c1cc(=O)oc2cc(NC(=O)c3cc(Cl)cc(Cl)c3)ccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 N15 compound treatment 0.16 0.182 0.43 0.174 0.185 0.51 0.063 0.0831578576462297 0.171316218615932 0.6384 0.9321 1675436 Maybridge4_003469 CCOC(=O)c1c(C)n(O)c2ccc3nonc3c12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 N16 compound treatment 0.292 0.314 0.74 0.435 0.446 1.22 0.452 0.47215785764623 0.972707824026286 1.6944 0.98 1084802 Maybridge4_003470 CC(C)CCc1c(C)nc(N)nc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 N17 compound treatment 0.292 0.314 0.74 0.143 0.154 0.42 0.023 0.0431578576462297 0.0889109121470014 0.7209 0.8436 1383041 Maybridge4_003471 Clc1ccc(C(=O)N2CCC(CC2)NC(=O)c3ccccc3)c(Cl)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 N18 compound treatment 0.045 0.0667 0.16 0.409 0.42 1.15 0.033 0.0531578576462297 0.109512238764234 0.8193 0.7011 3065008 Maybridge4_003472 CS/C(=N/C(C)(C)C)/Nc1ccccc1Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 N19 compound treatment 0.333 0.355 0.83 0.3 0.311 0.85 -0.059 -0.0388421423537703 -0.0800199661143071 0.9281 0.776 1673966 Maybridge4_003473 Cc1c(NC(=O)C(C)(C)C)c(=O)n(c2ccccc2)n1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 N20 compound treatment 0.609 0.631 1.48 0.227 0.238 0.65 0.1 0.12015785764623 0.247541127099694 1.3763 0.8394 1479223 Maybridge4_003474 Cc1cc(Nc2ccc(F)c(Cl)c2)nc(NC(=O)C(C)(C)C)n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 N21 compound treatment 0.545 0.567 1.33 0.565 0.576 1.58 0.231 0.25115785764623 0.517418505785442 1.9814 0.9293 1920716 Maybridge4_003475 CC(C)COc1ccc(cc1)/C(=N\O)/c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 N22 compound treatment 0.727 0.749 1.76 0.429 0.44 1.21 0.475 0.49515785764623 1.02009087524592 2.3031 0.9731 3178782 Maybridge4_003476 CC(=C)CC1C(=NN(C1=O)S(=O)(=O)c2ccccc2Cl)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 N23 mock treatment 0.043 0.0647 0.15 0.0 0.0105 0.03 0.167 0.18715785764623 0.385570015435153 0.3271 0.7874 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 N24 mock treatment -0.148 -0.126 -0.3 0.043 0.0535 0.15 0.065 0.0851578576462297 0.175436483939379 0.0146 0.039 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 O01 compound treatment -0.816 -0.794 -1.87 -0.346 -0.335 -0.92 -0.115 -0.0948421423537703 -0.195387395170811 -1.7239 -0.8237 3178783 Maybridge4_003477 CSC1=N/C(=C\c2ccc(Cl)cc2)/C(=O)N1CCOc3ccc(Cl)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 O02 compound treatment 0.458 0.48 1.13 0.125 0.136 0.37 0.481 0.50115785764623 1.03245167121626 1.4626 0.9291 3065009 Maybridge4_003478 Cc1ccc(OCc2nnc(S)n2C3CCCCC3)c4CCCc41 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 O03 compound treatment 0.0 0.0217 0.05 -0.2 -0.189 -0.52 -0.134 -0.11384214235377 -0.234529915743553 -0.4065 -0.7092 1042314 Maybridge4_003479 CNC(=O)Nc1cccc2cccnc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 O04 compound treatment 0.042 0.0637 0.15 -0.179 -0.168 -0.46 -0.039 -0.0188421423537703 -0.0388173128798417 -0.2032 -0.4164 1378461 Maybridge4_003480 S=C(NC1CCCCC1)Nc2ccc3[nH]ccc3c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 O05 compound treatment 0.154 0.176 0.41 0.042 0.0525 0.14 0.121 0.14115785764623 0.290803912995882 0.4898 0.9321 3178784 Maybridge4_003481 FC(F)(F)c1ccncc1C(=O)NCc2ccccc2Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 O06 compound treatment 0.026 0.0477 0.11 0.227 0.238 0.65 -0.107 -0.0868421423537703 -0.178906333877024 0.3383 0.4931 3065010 Maybridge4_003482 CC(C)(C)C(=S)Nc1cccc(Cl)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 O07 compound treatment 0.742 0.764 1.8 0.348 0.359 0.99 0.378 0.39815785764623 0.820258007058764 2.0796 0.9423 3178785 Maybridge4_003483 COc1cccc(CNC(=O)c2cnc(OC)cc2C(F)(F)F)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 O08 compound treatment 0.774 0.796 1.87 0.643 0.654 1.8 0.575 0.59515785764623 1.22610414141825 2.8253 0.9848 1115300 Maybridge4_003484 NNC(=O)COc1ccccc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 O09 compound treatment -0.303 -0.281 -0.66 -0.042 -0.0315 -0.09 -0.167 -0.14684214235377 -0.302514293580421 -0.6067 -0.8279 3178786 Maybridge4_003485 NC(=O)C1=CN(CCC1C(F)(F)F)C(=O)Nc2ccc(Cl)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 O10 compound treatment 0.0 0.0217 0.05 -0.038 -0.0275 -0.08 0.0 0.0201578576462297 0.0415278609273661 0.0098 0.0983 1008942 Maybridge4_003486 Cc1cccc(NC(=O)Nc2cccc(C)c2)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 O11 compound treatment 0.321 0.343 0.81 0.167 0.178 0.49 0.167 0.18715785764623 0.385570015435153 0.9697 0.9525 3178787 Maybridge4_003487 FC(F)(F)COc1ncccc1C(=O)NCc2ccc(Cl)c(Cl)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 O12 compound treatment -0.024 -0.00235 -0.01 0.115 0.126 0.34 0.009 0.0291578576462297 0.0600690548828755 0.2307 0.6587 1449652 Maybridge4_003488 COC(=O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c3ccc(CNC(=O)c4ccccc4)s3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 O13 compound treatment -0.179 -0.157 -0.37 -0.042 -0.0315 -0.09 -0.115 -0.0948421423537703 -0.195387395170811 -0.3764 -0.8807 3178788 Maybridge4_003489 COC(=O)c1cc2cc(Br)ccc2c(Br)c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 O14 compound treatment 0.125 0.147 0.34 0.455 0.466 1.28 0.574 0.59415785764623 1.22404400875653 1.6444 0.9117 1523809 Maybridge4_003490 CCOC(=O)COc1nc(C)c(CC=C)c(C)c1C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 O15 compound treatment 0.04 0.0617 0.15 0.24 0.251 0.69 0.308 0.32815785764623 0.676048720738135 0.8715 0.8932 1444175 Maybridge4_003491 CCOC(=O)c1cnn2c1nc(N3CC(C)CC(C)C3)c4ccccc42 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 O16 compound treatment 0.038 0.0597 0.14 -0.04 -0.0295 -0.08 0.107 0.12715785764623 0.261962055731756 0.1855 0.6024 3065040 Maybridge4_003492 O=C1/C(=C/c2ccc3ccccc3c2)/COc4ccccc14 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 O17 compound treatment 0.12 0.142 0.33 0.217 0.228 0.63 0.407 0.42715785764623 0.880001854248739 1.0614 0.9395 3065041 Maybridge4_003493 Cc1cc(CO)cc(C)c1Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 O18 compound treatment 0.148 0.17 0.4 -0.227 -0.216 -0.59 -0.027 -0.0068421423537703 -0.0140957209391624 -0.1211 -0.169 1280927 Maybridge4_003494 O=c1n(c2ccccc2)c(=O)n3C4CC(C=C4)n31 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 O19 compound treatment -0.379 -0.357 -0.84 -0.6 -0.589 -1.62 -0.029 -0.0088421423537703 -0.0182159862626089 -1.431 -0.7841 3065042 Maybridge4_003495 CC1=C(Sc2ccccc2N1)C(=O)Nn3cnc4cccc(F)c4c3=N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 O20 compound treatment 0.25 0.272 0.64 0.185 0.196 0.54 0.083 0.10315785764623 0.212518871850398 0.8019 0.9307 3065043 Maybridge4_003496 Cc1ccc(cc1)C2CC(=Nc3ccccc3S2)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 O21 compound treatment -0.208 -0.186 -0.44 -0.214 -0.203 -0.56 -0.026 -0.0058421423537703 -0.0120355882774391 -0.5828 -0.8202 1222795 Maybridge4_003497 CCOC(=O)c1cnn(C(=O)COc2ccc(cc2C(C)(C)C)C(C)(C)C)c1N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 O22 compound treatment 0.308 0.33 0.78 0.148 0.159 0.44 0.455 0.47515785764623 0.978888222011456 1.2644 0.956 3065044 Maybridge4_003498 Cc1cc(nc2CC(C)(C)C/C(=N/O)/c12)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 O23 mock treatment 0.133 0.155 0.36 -0.16 -0.149 -0.41 0.028 0.0481578576462297 0.0992115754556177 0.0302 0.0542 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 O24 mock treatment 0.104 0.126 0.3 0.16 0.171 0.47 -0.234 -0.21384214235377 -0.44054318191588 0.1869 0.264 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 P01 compound treatment 0.571 0.593 1.39 0.244 0.255 0.7 0.4 0.42015785764623 0.865580925616676 1.7085 0.9577 1411988 Maybridge4_003499 O=C(CC#N)NC(=O)NC1(CC2CC3CC(C2)C1)C3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 P02 compound treatment 0.429 0.451 1.06 0.015 0.0255 0.07 0.259 0.27915785764623 0.575102220313694 0.9846 0.815 1452749 Maybridge4_003500 CC1CC2(CCCCC2)N(Cc3ccccc13)C(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 P03 compound treatment 0.2 0.222 0.52 0.25 0.261 0.72 -0.037 -0.0168421423537703 -0.0346970475563951 0.6943 0.7834 2102798 Maybridge4_003501 COC(=O)/C=C\1/OC(=CC1=O)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 P04 compound treatment 0.222 0.244 0.57 -0.1 -0.0895 -0.25 -0.156 -0.13584214235377 -0.279852834301465 0.0274 0.0401 1582498 Maybridge4_003502 CC(=O)NC(=O)NCc1ccccc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 P05 compound treatment -0.04 -0.0183 -0.04 -0.25 -0.239 -0.66 -0.394 -0.37384214235377 -0.770164407791604 -0.8494 -0.8378 3065047 Maybridge4_003503 CCOC(=O)CC1=NC(=O)CS1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 P06 compound treatment 0.125 0.147 0.34 0.091 0.102 0.28 0.0 0.0201578576462297 0.0415278609273661 0.3843 0.8622 1631994 Maybridge4_003504 Cc1ccc2N3CC(=O)N(Cc4ccccc4)C3(C)C(C)(C)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 P07 compound treatment 0.286 0.308 0.72 0.44 0.451 1.24 0.375 0.39515785764623 0.814077609073594 1.6026 0.9719 3065048 Maybridge4_003505 CC(=O)N1CC(O)C[C@H]1C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 P08 compound treatment -0.033 -0.0113 -0.03 0.08 0.0905 0.25 -0.102 -0.0818421423537703 -0.168605670568408 0.0309 0.1024 3178789 Maybridge4_003506 CN1N=C(C)C(Cc2c(Cl)cccc2Cl)C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 P09 compound treatment 0.172 0.194 0.46 -0.37 -0.359 -0.99 -0.069 -0.0488421423537703 -0.10062129273154 -0.3653 -0.3344 1247915 Maybridge4_003507 O=C(Oc1ccc(Oc2ccccc2)cc1)N3CCC(CC3)OC(=O)n4ccnc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 P10 compound treatment 0.733 0.755 1.78 1.074 1.08 2.88 0.853 0.87315785764623 1.79882102137732 3.7251 0.9726 3065049 Maybridge4_003508 CN(C)/N=C(\Cn1nnc(n1)N2CCCC2)/c3ccc(Cl)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 P11 compound treatment 0.1 0.122 0.29 0.074 0.0845 0.23 0.343 0.36315785764623 0.748153363898449 0.7313 0.8768 1294581 Maybridge4_003509 OC(=O)c1ccc2cc[nH]c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 P12 compound treatment 0.455 0.477 1.12 0.515 0.526 1.44 0.208 0.22815785764623 0.470035454565807 1.7525 0.9284 1153919 Maybridge4_003510 CC(C)(C)c1ccc(NC(=S)NCc2cccnc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 P13 compound treatment 0.714 0.736 1.73 0.373 0.384 1.05 0.087 0.10715785764623 0.220759402497291 1.7351 0.8513 3178790 Maybridge4_003511 CN(C)C(=O)NC(Nc1cc(C)on1)(C(F)(F)F)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 P14 compound treatment 0.281 0.303 0.71 -0.071 -0.0605 -0.17 0.032 0.0521578576462297 0.107452106102511 0.3772 0.5104 1634696 Maybridge4_003512 OCN1N=C(CCC1=O)c2cccs2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 P15 compound treatment 0.6 0.622 1.46 0.346 0.357 0.98 0.487 0.50715785764623 1.0448124671866 2.0132 0.9835 1538301 Maybridge4_003513 OC(=O)CCn1nc(Nc2ccccc2)n(c3ccccc3)c1=S 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 P16 compound treatment 0.077 0.0987 0.23 0.111 0.122 0.33 -0.125 -0.10484214235377 -0.215988721788043 0.2021 0.4389 3065050 Maybridge4_003514 COCc1nc(S)nc(O)c1Cc2c(F)cccc2Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 P17 compound treatment 0.32 0.342 0.8 -0.12 -0.109 -0.3 0.0 0.0201578576462297 0.0415278609273661 0.3144 0.3659 1358448 Maybridge4_003515 COc1ccccc1C2CCN(CC2)C(=O)c3cccs3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 P18 compound treatment 0.333 0.355 0.83 0.227 0.238 0.65 0.24 0.26015785764623 0.535959699740952 1.168 0.9838 3065051 Maybridge4_003516 CC(C)(C)NC(=S)NCC1CC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 P19 compound treatment 0.111 0.133 0.31 0.0 0.0105 0.03 0.133 0.15315785764623 0.315525504936562 0.3791 0.8524 1357507 Maybridge4_003517 Clc1ccc(Nc2ccc(nn2)c3ccccc3)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 P20 compound treatment 0.296 0.318 0.75 0.308 0.319 0.88 0.2 0.22015785764623 0.453554393272021 1.1986 0.969 1680143 Maybridge4_003518 Cc1cc(Nc2ccc(F)cc2)nc(SCc3c(Cl)cccc3Cl)n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 P21 compound treatment 0.033 0.0547 0.13 0.391 0.402 1.1 -0.286 -0.26584214235377 -0.54767008032549 0.395 0.319 1714479 Maybridge4_003519 CCOC(=O)N1CCN(CC(O)Cn2c(=O)n(C)c3ncn(C)c3c2=O)CC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 P22 compound treatment 0.393 0.415 0.98 0.464 0.475 1.3 0.533 0.55315785764623 1.13957856962587 1.9739 0.9931 3178866 Maybridge4_003520 CCCC1=NN(C(=O)C1CC=C)S(=O)(=O)c2ccc(Cl)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 P23 mock treatment -0.156 -0.134 -0.32 0.185 0.196 0.54 -0.051 -0.0308421423537703 -0.0635389048205209 0.0911 0.1453 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2058 P24 mock treatment -0.049 -0.0273 -0.06 0.182 0.193 0.53 0.021 0.0411578576462297 0.0847906468235548 0.3173 0.5879 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 A01 compound treatment 0.061 0.0827 0.19 -0.417 -0.406 -1.12 0.036 0.0561578576462297 0.115692636749404 -0.4657 -0.4087 3178890 Maybridge4_004577 CC(C)(C)c1ccc(SC(=O)c2ccc(OCC(F)(F)F)nc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 A02 compound treatment 0.0 0.0217 0.05 0.55 0.561 1.54 0.241 0.26115785764623 0.538019832402675 1.2293 0.7531 1333720 Maybridge4_004578 COc1ccc(OCc2ncc(s2)c3ccc4OCCCOc4c3)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 A03 compound treatment 0.292 0.314 0.74 0.13 0.141 0.39 0.261 0.28115785764623 0.579222485637141 0.9834 0.9694 1593366 Maybridge4_004579 Cc1nn(c(N)c1c2nc(cs2)c3ccccc3)c4cc(Cl)ccc4Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 A04 compound treatment 0.385 0.407 0.96 -0.2 -0.189 -0.52 0.0 0.0201578576462297 0.0415278609273661 0.2757 0.253 3178891 Maybridge4_004580 Cc1ccc(cc1F)c2nc(cs2)c3ccc(Cl)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 A05 compound treatment 0.417 0.439 1.03 0.04 0.0505 0.14 -0.129 -0.10884214235377 -0.224229252434936 0.5465 0.5131 3065742 Maybridge4_004581 FC(F)(F)Oc1ccc(cc1)C(=O)Nc2ccc(nc2)N3CCC(CC3)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 A06 compound treatment 0.174 0.196 0.46 0.095 0.106 0.29 0.286 0.30615785764623 0.630725802180222 0.7973 0.9573 3178892 Maybridge4_004582 Cc1c(C#N)c(SCc2cccc(c2)C(F)(F)F)nc3ccccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 A07 compound treatment 0.227 0.249 0.58 0.0 0.0105 0.03 -0.1 -0.0798421423537703 -0.164485405244961 0.2595 0.4266 3178893 Maybridge4_004583 CCOC(=O)c1cc(C#N)c(Sc2ccc(C)cc2)nc1C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 A08 compound treatment -0.172 -0.15 -0.35 -0.048 -0.0375 -0.1 -0.281 -0.26084214235377 -0.537369417016874 -0.5739 -0.8808 3065743 Maybridge4_004584 Cn1nc(c2cccc(c2)C3OCCO3)c(=O)n(C)c1=S 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 A09 compound treatment 0.217 0.239 0.56 0.238 0.249 0.68 0.167 0.18715785764623 0.385570015435153 0.941 0.9757 3178894 Maybridge4_004585 Cc1nc(cs1)C(=N)NC(=O)c2ccc(Cl)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 A10 compound treatment 0.025 0.0467 0.11 0.19 0.201 0.55 0.233 0.25315785764623 0.521538771108889 0.6826 0.8904 3065744 Maybridge4_004586 CC1=N/C(=C\c2sccc2C)/C(=O)O1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 A11 compound treatment 0.136 0.158 0.37 0.217 0.228 0.63 0.091 0.11115785764623 0.228999933144184 0.7073 0.928 1220314 Maybridge4_004587 Cc1cc(C)n(Cc2ccccc2)c(=O)c1C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 A12 compound treatment 0.308 0.33 0.78 -0.045 -0.0345 -0.09 -0.744 -0.72384214235377 -1.49121083939475 -0.4679 -0.2779 3178895 Maybridge4_004588 Cc1ccccc1c2nnc(o2)c3cc(nn3Cc4ccc(F)cc4)C(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 A13 compound treatment 0.486 0.508 1.19 0.083 0.0935 0.26 -0.107 -0.0868421423537703 -0.178906333877024 0.7346 0.595 3178896 Maybridge4_004589 FC(F)(F)COc1ccc(cn1)c2nnc(SCc3ccccc3C(F)(F)F)o2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 A14 compound treatment -0.455 -0.433 -1.02 -0.5 -0.489 -1.34 -0.72 -0.69984214235377 -1.44176765551339 -2.1974 -0.99 3065746 Maybridge4_004590 CN(C)/C=C/C(=O)C1(CC2CC3CC(C2)C1)C3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 A15 compound treatment 0.32 0.342 0.8 0.333 0.344 0.94 0.308 0.32815785764623 0.676048720738135 1.3994 0.991 3178897 Maybridge4_004591 CCOC(=O)c1cc(C#N)c(nc1C(F)(F)F)N2CCN(CC2)C(=O)c3snnc3C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 A16 compound treatment 0.28 0.302 0.71 0.05 0.0605 0.17 0.214 0.23415785764623 0.482396250536147 0.7843 0.8973 3065747 Maybridge4_004592 CC1CCCCN1C(=S)Nc2cccc(C)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 A17 compound treatment 0.208 0.23 0.54 0.208 0.219 0.6 -0.111 -0.0908421423537703 -0.187146864523917 0.5506 0.664 3178898 Maybridge4_004593 FC(F)(F)c1ccc(nc1)c2nnc(c3ccccn3)c(n2)c4ccccn4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 A18 compound treatment -0.045 -0.0233 -0.05 -0.045 -0.0345 -0.09 -0.148 -0.12784214235377 -0.263371773007679 -0.2384 -0.836 3065748 Maybridge4_004594 CC(C)n1c(=S)[nH]c2cc(ccc12)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 A19 compound treatment 0.348 0.37 0.87 0.333 0.344 0.94 0.286 0.30615785764623 0.630725802180222 1.4112 0.9868 3178899 Maybridge4_004595 COc1ccc(OCC(=N)NC(=S)Nc2ccc(Cl)cc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 A20 compound treatment -0.083 -0.0613 -0.14 0.227 0.238 0.65 0.364 0.38415785764623 0.791416149794638 0.7504 0.7244 3065749 Maybridge4_004596 Clc1ccc(NC(=C(C#N)C#N)NC(=O)c2ccccc2Cl)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 A21 compound treatment 0.304 0.326 0.77 0.4 0.411 1.13 0.667 0.68715785764623 1.41563634629679 1.9109 0.9722 3178900 Maybridge4_004597 FC(F)(F)c1cc(nc(Sc2ccccc2NC(=O)c3cccs3)c1C#N)c4cccs4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 A22 mock treatment 0.0 0.0217 0.05 0.1 0.111 0.3 0.806 0.82615785764623 1.70199478627633 1.1874 0.6865 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 A23 mock treatment 0.043 0.0647 0.15 0.045 0.0555 0.15 -0.114 -0.0938421423537703 -0.193327262509087 0.0643 0.2222 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 A24 mock treatment 0.0 0.0217 0.05 -0.217 -0.206 -0.57 0.293 0.31315785764623 0.645146730812285 0.0744 0.0864 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 B01 mock treatment -0.824 -0.802 -1.89 -0.042 -0.0315 -0.09 -0.226 -0.20584214235377 -0.424062120622094 -1.3845 -0.7149 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 B02 mock treatment 0.074 0.0957 0.23 -0.087 -0.0765 -0.21 -0.027 -0.0068421423537703 -0.0140957209391624 5.0E-4 0.0016 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 B03 mock treatment 0.08 0.102 0.24 0.0 0.0105 0.03 -0.207 -0.18684214235377 -0.384919600049352 -0.0674 -0.1485 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 B04 mock treatment -0.043 -0.0213 -0.05 -0.048 -0.0375 -0.1 -0.19 -0.16984214235377 -0.349897344800056 -0.2904 -0.7889 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 B05 mock treatment 0.13 0.152 0.36 -0.174 -0.163 -0.45 -0.111 -0.0908421423537703 -0.187146864523917 -0.1614 -0.2675 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 B06 mock treatment -0.087 -0.0653 -0.15 -0.043 -0.0325 -0.09 -0.148 -0.12784214235377 -0.263371773007679 -0.2923 -0.92 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 B07 mock treatment 0.227 0.249 0.58 0.286 0.297 0.81 0.414 0.43415785764623 0.894422782880802 1.3246 0.9856 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 B08 mock treatment -0.036 -0.0143 -0.03 0.455 0.466 1.28 -0.024 -0.0038421423537703 -0.00791532295399254 0.7145 0.5583 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 B09 mock treatment -0.182 -0.16 -0.38 0.13 0.141 0.39 -0.154 -0.13384214235377 -0.275732568978018 -0.154 -0.2541 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 B10 mock treatment -0.087 -0.0653 -0.15 0.136 0.147 0.4 0.026 0.0461578576462297 0.0950913101321712 0.1986 0.45 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 B11 mock treatment 0.136 0.158 0.37 0.0 0.0105 0.03 0.243 0.26315785764623 0.542140097726122 0.5439 0.8272 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 B12 mock treatment -0.069 -0.0473 -0.11 0.273 0.284 0.78 0.2 0.22015785764623 0.453554393272021 0.6474 0.7127 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 B13 mock treatment 0.057 0.0787 0.19 0.083 0.0935 0.26 -0.103 -0.0828421423537703 -0.170665803230131 0.1567 0.4355 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 B14 mock treatment -0.038 -0.0163 -0.04 0.208 0.219 0.6 -0.139 -0.11884214235377 -0.244830579052169 0.1831 0.2819 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 B15 mock treatment 0.083 0.105 0.25 0.045 0.0555 0.15 0.167 0.18715785764623 0.385570015435153 0.4529 0.9391 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 B16 mock treatment 0.318 0.34 0.8 0.0 0.0105 0.03 -0.25 -0.22984214235377 -0.473505304503453 0.2047 0.2203 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 B17 mock treatment 0.409 0.431 1.01 0.13 0.141 0.39 -0.036 -0.0158421423537703 -0.0326369148946718 0.789 0.7274 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 B18 mock treatment 0.0 0.0217 0.05 -0.077 -0.0665 -0.18 -0.107 -0.0868421423537703 -0.178906333877024 -0.1793 -0.6879 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 B19 mock treatment 0.083 0.105 0.25 -0.048 -0.0375 -0.1 -0.065 -0.0448421423537703 -0.0923807620846468 0.0294 0.1041 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 B20 mock treatment -0.042 -0.0203 -0.05 -0.043 -0.0325 -0.09 0.0 0.0201578576462297 0.0415278609273661 -0.0551 -0.5041 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 B21 mock treatment -0.087 -0.0653 -0.15 0.0 0.0105 0.03 0.121 0.14115785764623 0.290803912995882 0.0959 0.2903 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 B22 mock treatment 0.045 0.0667 0.16 0.0 0.0105 0.03 0.091 0.11115785764623 0.228999933144184 0.2395 0.8582 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 B23 mock treatment 0.12 0.142 0.33 0.043 0.0535 0.15 -0.105 -0.0848421423537703 -0.174786068553578 0.1764 0.4367 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 B24 mock treatment 0.0 0.0217 0.05 0.0 0.0105 0.03 -0.22 -0.19984214235377 -0.411701324651754 -0.1916 -0.4606 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 C01 compound treatment 0.419 0.441 1.04 0.115 0.126 0.34 0.138 0.15815785764623 0.325826168245178 0.9858 0.8647 3065750 Maybridge4_004598 FC(F)(F)c1cccc(NC(=O)CCn2cccc(c2=O)C(F)(F)F)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 C02 compound treatment 0.4 0.422 0.99 0.24 0.251 0.69 0.465 0.48515785764623 0.999489548628689 1.5472 0.9871 3178901 Maybridge4_004599 Oc1ccc2c(CSc3ccc(Cl)cc3)cc(=O)oc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 C03 compound treatment 0.174 0.196 0.46 0.435 0.446 1.22 -0.029 -0.0088421423537703 -0.0182159862626089 0.962 0.7355 3178902 Maybridge4_004600 CN(CCOC(=O)c1snnc1C)c2ccc(C#N)cn2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 C04 compound treatment 0.13 0.152 0.36 -0.292 -0.281 -0.77 -0.219 -0.19884214235377 -0.409641191990031 -0.477 -0.5048 1339676 Maybridge4_004601 Cn1nc(cc1C(=O)Nc2cccnc2)C(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 C05 compound treatment 0.48 0.502 1.18 0.522 0.533 1.46 0.536 0.55615785764623 1.14575896761104 2.1877 0.9937 3065771 Maybridge4_004602 CCCNC(=O)Nc1ccc(nc1)N2CCC(CC2)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 C06 compound treatment 0.333 0.355 0.83 0.261 0.272 0.75 21.767 21.7871578576462 4.43442912755771 3.4727 0.7593 1741890 Maybridge4_004603 Cc1cc(C(=O)Nc2ccc(C)cc2)n(Cc3ccc(C)cc3)n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 C07 compound treatment 0.074 0.0957 0.23 0.261 0.272 0.75 -0.061 -0.0408421423537703 -0.0841402314377537 0.5121 0.6533 3065772 Maybridge4_004604 CCOC(=O)c1cc(C#N)c(Nc2ccccc2OC)nc1C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 C08 compound treatment 0.393 0.415 0.98 0.44 0.451 1.24 -0.079 -0.0588421423537703 -0.121222619348773 1.2079 0.7642 3065773 Maybridge4_004605 N#Cc1ccc(nc1)N2CCCNCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 C09 compound treatment 0.16 0.182 0.43 0.115 0.126 0.34 0.226 0.24615785764623 0.507117842476826 0.7387 0.9882 3065774 Maybridge4_004606 Cc1nc(cs1)C(=N)NC(=O)c2ccc(OC(F)(F)F)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 C10 compound treatment 0.0 0.0217 0.05 0.385 0.396 1.09 0.361 0.38115785764623 0.785235751809468 1.1103 0.8274 3065775 Maybridge4_004607 N[C@@H](Cc1ccc(OC(F)(F)F)cc1)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 C11 compound treatment 0.536 0.558 1.31 0.038 0.0485 0.13 0.204 0.22415785764623 0.461794923918914 1.101 0.7881 3065776 Maybridge4_004608 Cn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1c3ccc(OCC(F)(F)F)nc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 C12 compound treatment 0.184 0.206 0.48 0.286 0.297 0.81 0.011 0.0311578576462297 0.0641893202063221 0.7868 0.8284 3065777 Maybridge4_004609 Cc1cc(nn1C(C)(C)C)C(=O)Nc2ccc(C)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 C13 compound treatment -0.5 -0.478 -1.13 -0.423 -0.412 -1.13 -0.5 -0.47984214235377 -0.988538469934271 -1.8747 -0.9981 3178903 Maybridge4_004610 CSc1nnc(c2cc(OCC(F)(F)F)nc(OCC(F)(F)F)c2)n1Cc3ccco3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 C14 compound treatment 0.667 0.689 1.62 0.577 0.588 1.61 0.837 0.85715785764623 1.76585889878975 2.8869 0.9991 3065778 Maybridge4_004611 Fc1ccc(SCC(=O)C2(CC3CC4CC(C3)C2)C4)c(Cl)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 C15 compound treatment 0.167 0.189 0.44 -0.04 -0.0295 -0.08 0.0 0.0201578576462297 0.0415278609273661 0.2335 0.5154 3178904 Maybridge4_004612 FC(F)(F)c1ccc(nc1)c2nnc(SCC(=O)Nc3cccc(Cl)c3)o2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 C16 compound treatment -0.115 -0.0933 -0.22 0.261 0.272 0.75 -0.212 -0.19184214235377 -0.395220263357968 0.0758 0.0869 3065781 Maybridge4_004613 Cc1cccc(NC(=S)N2CCCCC2)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 C17 compound treatment -0.308 -0.286 -0.67 -0.25 -0.239 -0.66 -0.125 -0.10484214235377 -0.215988721788043 -0.8935 -0.9249 3178905 Maybridge4_004614 Fc1cccc(c1)C(=O)CSC2=NNC(S2)c3ccccn3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 C18 compound treatment -0.038 -0.0163 -0.04 -0.091 -0.0805 -0.22 -0.179 -0.15884214235377 -0.3272358855211 -0.3388 -0.8538 3065782 Maybridge4_004615 Cn1c(SCC=C)ncc1c2ccc(Cl)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 C19 compound treatment 0.786 0.808 1.9 0.542 0.553 1.52 0.028 0.0481578576462297 0.0992115754556177 2.0308 0.8343 3178906 Maybridge4_004616 Cc1ccc(NC(=S)NC(=N)COc2ccccc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 C20 compound treatment 0.385 0.407 0.96 0.227 0.238 0.65 -0.092 -0.0718421423537703 -0.148004343951175 0.8437 0.7227 3065783 Maybridge4_004617 Sc1nnc(SCC2CC2)s1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 C21 compound treatment -0.038 -0.0163 -0.04 0.208 0.219 0.6 0.323 0.34315785764623 0.706950710663984 0.7327 0.7892 1187470 Maybridge4_004618 NC(=S)c1ccc(nc1)n2cncn2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 C22 mock treatment 0.172 0.194 0.46 -0.138 -0.127 -0.35 0.108 0.12815785764623 0.26402218839348 0.2133 0.3372 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 C23 mock treatment -0.058 -0.0363 -0.09 0.0 0.0105 0.03 0.101 0.12115785764623 0.249601259761417 0.1115 0.42 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 C24 mock treatment -0.028 -0.00635 -0.01 -0.032 -0.0215 -0.06 0.0 0.0201578576462297 0.0415278609273661 -0.0187 -0.2537 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 D01 mock treatment -0.067 -0.0453 -0.11 -0.114 -0.103 -0.28 0.25 0.27015785764623 0.556561026358185 0.0956 0.1508 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 D02 mock treatment 0.176 0.198 0.46 0.038 0.0485 0.13 0.345 0.36515785764623 0.752273629221896 0.7798 0.8719 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 D03 mock treatment -0.192 -0.17 -0.4 -0.185 -0.174 -0.48 0.036 0.0561578576462297 0.115692636749404 -0.4413 -0.6945 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 D04 mock treatment -0.074 -0.0523 -0.12 -0.154 -0.143 -0.39 0.037 0.0571578576462297 0.117752769411127 -0.2307 -0.5372 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 D05 mock treatment 0.308 0.33 0.78 0.125 0.136 0.37 0.233 0.25315785764623 0.521538771108889 0.9639 0.9581 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 D06 mock treatment -0.045 -0.0233 -0.05 -0.217 -0.206 -0.57 12.923 12.9431578576462 4.21054264089481 2.0717 0.4876 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 D07 mock treatment -0.038 -0.0163 -0.04 0.125 0.136 0.37 0.071 0.0911578576462297 0.187797279909719 0.3013 0.7192 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 D08 mock treatment -0.071 -0.0493 -0.12 0.087 0.0975 0.27 0.129 0.14915785764623 0.307284974289669 0.2651 0.6254 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 D09 mock treatment -0.069 -0.0473 -0.11 0.259 0.27 0.74 0.027 0.0471578576462297 0.0971514427938945 0.4194 0.5553 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 D10 mock treatment 0.161 0.183 0.43 -0.129 -0.118 -0.33 0.219 0.23915785764623 0.492696913844763 0.3446 0.4719 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 D11 mock treatment -0.088 -0.0663 -0.16 0.679 0.69 1.89 -0.057 -0.0368421423537703 -0.0758997007908606 0.96 0.5045 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 D12 mock treatment -0.098 -0.0763 -0.18 0.061 0.0715 0.2 -0.034 -0.0138421423537703 -0.0285166495712253 -0.0067 -0.0249 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 D13 mock treatment -0.3 -0.278 -0.65 0.03 0.0405 0.11 -0.114 -0.0938421423537703 -0.193327262509087 -0.4253 -0.6149 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 D14 mock treatment -0.161 -0.139 -0.33 0.069 0.0795 0.22 -0.029 -0.0088421423537703 -0.0182159862626089 -0.0736 -0.1866 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 D15 mock treatment 0.037 0.0587 0.14 0.036 0.0465 0.13 -0.125 -0.10484214235377 -0.215988721788043 0.0288 0.1006 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 D16 mock treatment -0.08 -0.0583 -0.14 -0.222 -0.211 -0.58 0.0 0.0201578576462297 0.0415278609273661 -0.3907 -0.6529 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 D17 mock treatment -0.042 -0.0203 -0.05 0.0 0.0105 0.03 -0.03 -0.0098421423537703 -0.0202761189243322 -0.0226 -0.38 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 D18 mock treatment -0.136 -0.114 -0.27 -0.048 -0.0375 -0.1 -0.08 -0.0598421423537703 -0.123282752010496 -0.2859 -0.9126 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 D19 mock treatment -0.125 -0.103 -0.24 0.042 0.0525 0.14 0.308 0.32815785764623 0.676048720738135 0.3333 0.4548 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 D20 mock treatment 0.214 0.236 0.55 0.04 0.0505 0.14 -0.069 -0.0488421423537703 -0.10062129273154 0.3422 0.5896 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 D21 mock treatment 0.226 0.248 0.58 -0.133 -0.122 -0.34 0.133 0.15315785764623 0.315525504936562 0.3243 0.4364 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 D22 mock treatment -0.032 -0.0103 -0.02 -0.032 -0.0215 -0.06 0.531 0.55115785764623 1.13545830430242 0.6075 0.5342 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 D23 mock treatment -0.022 -3.46E-4 0.0 -0.036 -0.0255 -0.07 -0.029 -0.0088421423537703 -0.0182159862626089 -0.0514 -0.7107 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 D24 mock treatment 0.214 0.236 0.55 0.108 0.119 0.33 -0.318 -0.29784214235377 -0.613594325500635 0.1539 0.1731 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 E01 compound treatment 0.844 0.866 2.04 0.333 0.344 0.94 0.323 0.34315785764623 0.706950710663984 2.1289 0.9047 3178907 Maybridge4_004619 FC(F)(F)c1cccn(CCC(=O)Sc2ccccc2)c1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 E02 compound treatment 0.241 0.263 0.62 0.115 0.126 0.34 -0.026 -0.0058421423537703 -0.0120355882774391 0.549 0.7756 1539590 Maybridge4_004620 Oc1ccc2c(CSc3ccccn3)cc(=O)oc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 E03 compound treatment 0.615 0.637 1.5 0.696 0.707 1.94 0.75 0.77015785764623 1.58662735721982 2.9016 0.9935 3178908 Maybridge4_004621 NC(=S)c1ccc(nc1)N2CCC(CC2)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 E04 compound treatment 0.222 0.244 0.57 0.095 0.106 0.29 -0.03 -0.0098421423537703 -0.0202761189243322 0.4867 0.7572 3178909 Maybridge4_004622 Cc1cccc(Cl)c1OC(=O)c2cc(nn2C)C(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 E05 compound treatment 0.333 0.355 0.83 0.364 0.375 1.03 0.133 0.15315785764623 0.315525504936562 1.258 0.9237 3065784 Maybridge4_004623 OC(=O)CCn1cc(ccc1=O)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 E06 compound treatment 0.381 0.403 0.95 0.087 0.0975 0.27 -0.167 -0.14684214235377 -0.302514293580421 0.527 0.5117 1605604 Maybridge4_004624 Cc1cc(C(=O)Sc2ccccc2)n(Cc3ccc(C)cc3)n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 E07 compound treatment 0.238 0.26 0.61 -0.048 -0.0375 -0.1 -0.037 -0.0168421423537703 -0.0346970475563951 0.2732 0.4404 3065785 Maybridge4_004625 FC(F)(F)c1cccn(Cc2ccccc2)c1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 E08 compound treatment 0.524 0.546 1.28 0.273 0.284 0.78 0.448 0.46815785764623 0.964467293379393 1.7478 0.9793 3178983 Maybridge4_004626 O=c1[nH]nc(SCc2ccccc2)n1c3ccc(OCc4ccccc4)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 E09 compound treatment 0.348 0.37 0.87 0.5 0.511 1.4 0.452 0.47215785764623 0.972707824026286 1.8736 0.978 3065786 Maybridge4_004627 Cn1c(S)nnc1Cn2cc(ccc2=O)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 E10 compound treatment 0.864 0.886 2.08 0.75 0.761 2.09 1.103 1.12315785764623 2.20505330578096 3.6825 0.9997 3178984 Maybridge4_004628 CC(=O)N/C(=C/c1ccc(Cl)c(Cl)c1)/C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 E11 compound treatment 0.208 0.23 0.54 0.136 0.147 0.4 0.211 0.23115785764623 0.476215852550977 0.8193 0.993 3065787 Maybridge4_004629 Cn1c(SCc2ccc(cc2)C(F)(F)F)nnc1c3ccc(OCC(F)(F)F)nc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 E12 compound treatment -0.15 -0.128 -0.3 -0.083 -0.0725 -0.2 0.324 0.34415785764623 0.709010843325707 0.1201 0.1509 3178985 Maybridge4_004630 Clc1ccc(cc1)c2nnc(SCC3CC3)o2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 E13 compound treatment 0.697 0.719 1.69 0.333 0.344 0.94 0.355 0.37515785764623 0.772874955839128 1.9673 0.9436 3178986 Maybridge4_004631 Cc1ccccc1NC(=O)c2cccc(Cn3cc(ccc3=O)C(F)(F)F)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 E14 compound treatment -0.154 -0.132 -0.31 0.037 0.0475 0.13 0.139 0.15915785764623 0.327886300906901 0.085 0.1806 1516971 Maybridge4_004632 Cc1ccc(cc1)C(=O)CSc2nnc(o2)c3cc(nn3Cc4cccc(C)c4)C(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 E15 compound treatment 0.44 0.462 1.09 1.087 1.1 2.9 0.353 0.37315785764623 0.768754690515682 2.7423 0.8607 3178987 Maybridge4_004633 NNC(=N)c1ccc(cn1)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 E16 compound treatment 0.346 0.368 0.86 0.083 0.0935 0.26 -0.153 -0.13284214235377 -0.273672436316295 0.4897 0.5194 3065788 Maybridge4_004634 CC(C)N(CCC#N)CN1C(=O)c2ccccc2C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 E17 compound treatment 0.0 0.0217 0.05 -0.174 -0.163 -0.45 0.357 0.37715785764623 0.776995221162575 0.2187 0.2433 3065812 Maybridge4_004635 CC(C)c1ccc(NC(=O)CSC2=NNC(S2)c3ccccn3)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 E18 compound treatment 0.3 0.322 0.76 0.056 0.0665 0.18 -0.219 -0.19884214235377 -0.409641191990031 0.3059 0.3478 3065813 Maybridge4_004636 Clc1ccc(N/C(=N\C#N)/Oc2ccccc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 E19 compound treatment 0.182 0.204 0.48 0.0 0.0105 0.03 -0.182 -0.16184214235377 -0.33341628350627 0.1008 0.1725 1232015 Maybridge4_004637 Sc1nc2CCCCc2c(c3cccs3)c1C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 E20 compound treatment 0.286 0.308 0.72 0.136 0.147 0.4 0.139 0.15915785764623 0.327886300906901 0.8396 0.9426 3065814 Maybridge4_004638 CC(Sc1ccc(C)cc1)C(=O)c2ccc(C)c(Cl)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 E21 compound treatment 0.391 0.413 0.97 0.4 0.411 1.13 0.438 0.45815785764623 0.94386596676216 1.7567 0.9968 3065815 Maybridge4_004639 CCOC(=O)c1nc(C)nc(Sc2nnc([nH]2)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)c1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 E22 mock treatment -0.13 -0.108 -0.25 0.05 0.0605 0.17 -0.031 -0.0108421423537703 -0.0223362515860555 -0.064 -0.2097 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 E23 mock treatment 0.087 0.109 0.26 0.0 0.0105 0.03 0.121 0.14115785764623 0.290803912995882 0.3322 0.8556 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 E24 mock treatment -0.143 -0.121 -0.29 0.13 0.141 0.39 -0.147 -0.12684214235377 -0.261311640345955 -0.0927 -0.1696 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 F01 mock treatment 0.086 0.108 0.25 0.0 0.0105 0.03 0.0 0.0201578576462297 0.0415278609273661 0.1869 0.7238 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 F02 mock treatment 0.042 0.0637 0.15 -0.091 -0.0805 -0.22 0.074 0.0941578576462297 0.193977677894888 0.0708 0.2146 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 F03 mock treatment 0.038 0.0597 0.14 -0.087 -0.0765 -0.21 -0.062 -0.0418421423537703 -0.086200364099477 -0.09 -0.3373 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 F04 mock treatment -0.04 -0.0183 -0.04 0.0 0.0105 0.03 -0.074 -0.0538421423537703 -0.110921956040156 -0.0722 -0.5896 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 F05 mock treatment 0.08 0.102 0.24 0.125 0.136 0.37 -0.042 -0.0218421423537703 -0.0449977108650115 0.3271 0.7353 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 F06 mock treatment -0.115 -0.0933 -0.22 0.0 0.0105 0.03 0.069 0.0891578576462297 0.183677014586272 -0.004 -0.0139 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 F07 mock treatment 0.174 0.196 0.46 0.333 0.344 0.94 -0.133 -0.11284214235377 -0.232469783081829 0.6765 0.629 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 F08 mock treatment 0.25 0.272 0.64 0.0 0.0105 0.03 0.138 0.15815785764623 0.325826168245178 0.5738 0.7993 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 F09 mock treatment -0.222 -0.2 -0.47 0.0 0.0105 0.03 0.2 0.22015785764623 0.453554393272021 0.0065 0.0099 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 F10 mock treatment 0.136 0.158 0.37 0.0 0.0105 0.03 0.057 0.0771578576462297 0.158955422645593 0.3226 0.7975 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 F11 mock treatment -0.444 -0.422 -0.99 0.0 0.0105 0.03 0.07 0.0901578576462297 0.185737147247995 -0.4497 -0.4447 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 F12 mock treatment 0.0 0.0217 0.05 0.045 0.0555 0.15 0.146 0.16615785764623 0.342307229538964 0.3152 0.8332 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 F13 mock treatment 0.086 0.108 0.25 -0.136 -0.125 -0.34 0.148 0.16815785764623 0.346427494862411 0.1472 0.2674 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 F14 mock treatment 0.083 0.105 0.25 -0.048 -0.0375 -0.1 0.517 0.53715785764623 1.1066164470383 0.7216 0.6339 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 F15 mock treatment 0.0 0.0217 0.05 0.045 0.0555 0.15 -0.08 -0.0598421423537703 -0.123282752010496 0.0463 0.2287 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 F16 mock treatment 0.0 0.0217 0.05 -0.19 -0.179 -0.49 -0.2 -0.17984214235377 -0.370498671417289 -0.4692 -0.7581 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 F17 mock treatment -0.083 -0.0613 -0.14 -0.048 -0.0375 -0.1 -0.06 -0.0398421423537703 -0.0820800987760304 -0.1901 -0.9733 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 F18 mock treatment 0.087 0.109 0.26 -0.043 -0.0325 -0.09 0.034 0.0541578576462297 0.111572371425957 0.1605 0.5482 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 F19 mock treatment 0.087 0.109 0.26 0.05 0.0605 0.17 0.0 0.0201578576462297 0.0415278609273661 0.2676 0.8694 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 F20 mock treatment -0.083 -0.0613 -0.14 -0.208 -0.197 -0.54 0.065 0.0851578576462297 0.175436483939379 -0.2953 -0.502 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 F21 mock treatment -0.115 -0.0933 -0.22 0.048 0.0585 0.16 -0.097 -0.0768421423537703 -0.158305007259792 -0.1253 -0.3979 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 F22 mock treatment 0.136 0.158 0.37 0.3 0.311 0.85 0.294 0.31415785764623 0.647206863474009 1.0804 0.9533 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 F23 mock treatment -0.045 -0.0233 -0.05 -0.1 -0.0895 -0.25 -0.14 -0.11984214235377 -0.246890711713892 -0.3162 -0.8964 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 F24 mock treatment -0.2 -0.178 -0.42 -0.217 -0.206 -0.57 -0.047 -0.0268421423537703 -0.0552983741736279 -0.6017 -0.8501 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 G01 compound treatment 0.344 0.366 0.86 0.2 0.211 0.58 0.242 0.26215785764623 0.540079965064398 1.1425 0.9774 3065816 Maybridge4_004640 Cc1nc(N)nc(CSc2ccccc2)n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 G02 compound treatment 0.692 0.714 1.68 0.13 0.141 0.39 0.583 0.60315785764623 1.24258520271204 1.9096 0.8991 3065817 Maybridge4_004641 Oc1ccc2c(CSc3nnc([nH]3)c4cccs4)cc(=O)oc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 G03 compound treatment 0.48 0.502 1.18 0.261 0.272 0.75 0.156 0.17615785764623 0.362908556156197 1.3216 0.9162 1387671 Maybridge4_004642 CN(CCOC(=O)Nc1cccc(Cl)c1)c2ccc(C#N)cn2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 G04 compound treatment 0.407 0.429 1.01 1.115 1.13 2.93 0.279 0.29915785764623 0.61630487354816 2.6304 0.8323 1420583 Maybridge4_004643 Clc1ccc(CSc2n[nH]c(=O)n2C3CC4CC3C=C4)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 G05 compound treatment 0.36 0.382 0.9 0.042 0.0525 0.14 0.033 0.0531578576462297 0.109512238764234 0.6649 0.726 3178988 Maybridge4_004644 COC(=O)c1cc(C)nc(Sc2ccccc2NC(=O)C)n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 G06 compound treatment 0.16 0.182 0.43 0.435 0.446 1.22 0.143 0.16315785764623 0.336126831553794 1.1476 0.8567 3065818 Maybridge4_004645 Cc1cc(nn1Cc2ccc(C)cc2)C(=O)Sc3cccc(Cl)c3Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 G07 compound treatment 0.08 0.102 0.24 0.0 0.0105 0.03 0.032 0.0521578576462297 0.107452106102511 0.2168 0.8221 3178989 Maybridge4_004646 FC(F)(F)c1cccn(CC(=O)c2ccc(Cl)cc2)c1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 G08 compound treatment 0.522 0.544 1.28 -0.042 -0.0315 -0.09 0.455 0.47515785764623 0.978888222011456 1.2536 0.7773 1219573 Maybridge4_004647 CC(C)(C)c1cc(NC(=O)CSc2n[nH]c(=O)n2c3ccc4OCCOc4c3)cc(c1)C(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 G09 compound treatment 0.333 0.355 0.83 0.167 0.178 0.49 0.132 0.15215785764623 0.313465372274838 0.9443 0.9294 3065819 Maybridge4_004648 CCOC(=O)c1cnc(nc1Sc2nnc([nH]2)c3cccs3)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 G10 compound treatment -0.391 -0.369 -0.87 -0.25 -0.239 -0.66 -0.545 -0.52484214235377 -1.08124443971182 -1.5058 -0.9808 1396971 Maybridge4_004649 CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c2nnc(S)o2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 G11 compound treatment 0.458 0.48 1.13 0.125 0.136 0.37 0.278 0.29815785764623 0.614244740886436 1.2211 0.9129 3065820 Maybridge4_004650 CCOC(=O)c1cc(C#N)c(Sc2ccccc2NC(=O)c3ccccc3)nc1C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 G12 compound treatment 0.448 0.47 1.1 0.292 0.303 0.83 0.182 0.20215785764623 0.416472005361002 1.3583 0.9406 1227698 Maybridge4_004651 Cc1cccc(Cn2nc(cc2C(=O)Nc3cccnc3)C(C)(C)C)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 G13 compound treatment -0.116 -0.0943 -0.22 0.04 0.0505 0.14 0.032 0.0521578576462297 0.107452106102511 0.0141 0.0498 3065822 Maybridge4_004652 FC(F)(F)c1ccc(=O)n(Cc2cccc(c2)C(=O)Sc3ccccc3)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 G14 compound treatment -0.037 -0.0153 -0.04 0.107 0.118 0.32 0.025 0.0451578576462297 0.0930311774704479 0.2193 0.6489 3178991 Maybridge4_004653 CCOC(=O)C1CCN(CC1)c2nc(c(cc2C#N)C(=O)OCC)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 G15 compound treatment 0.038 0.0597 0.14 0.0 0.0105 0.03 0.281 0.30115785764623 0.620425138871606 0.456 0.7161 1653461 Maybridge4_004654 CC(=O)N1CCN(CC1)c2nc3ccc(Cl)cc3s2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 G16 compound treatment 0.16 0.182 0.43 0.522 0.533 1.46 0.537 0.55715785764623 1.14781910027276 1.7542 0.9193 3178992 Maybridge4_004655 CC(C)N(CCC#N)C(=S)Nc1c(C)cccc1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 G17 compound treatment 0.308 0.33 0.78 0.5 0.511 1.4 0.355 0.37515785764623 0.772874955839128 1.7039 0.9575 3065823 Maybridge4_004656 COC(=N)NC(=S)Nc1ccccc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 G18 compound treatment 0.808 0.83 1.95 0.696 0.707 1.94 0.483 0.50315785764623 1.03657193653971 2.8462 0.9676 1122990 Maybridge4_004657 CC(C)NC(=O)Nc1nc(Nc2ccc(Cl)cc2)n[nH]1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 G19 compound treatment -0.4 -0.378 -0.89 0.048 0.0585 0.16 -0.371 -0.35084214235377 -0.722781356571969 -0.8383 -0.724 3178993 Maybridge4_004658 N1N=C(NC1c2cccnc2)c3cnccn3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 G20 compound treatment 0.565 0.587 1.38 0.391 0.402 1.1 0.529 0.54915785764623 1.13133803897898 2.087 0.9947 1235857 Maybridge4_004659 Cc1c(C#N)c(=N)n(nc1C(=O)Nc2ccccc2)c3ccc(cc3)C(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 G21 compound treatment -0.128 -0.106 -0.25 0.2 0.211 0.58 -0.114 -0.0938421423537703 -0.193327262509087 0.078 0.1182 3178994 Maybridge4_004660 CCOC(=O)c1sc2nc(c(cc2c1NC(=O)C)C(=O)OCC)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 G22 mock treatment 0.087 0.109 0.26 0.0 0.0105 0.03 -0.649 -0.62884214235377 -1.29549823653104 -0.5837 -0.4419 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 G23 mock treatment 0.304 0.326 0.77 0.348 0.359 0.99 -0.152 -0.13184214235377 -0.271612303654572 0.8543 0.6689 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 G24 mock treatment 0.129 0.151 0.35 -0.087 -0.0765 -0.21 0.024 0.0441578576462297 0.0909710448087246 0.1359 0.322 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 H01 mock treatment -0.228 -0.206 -0.49 -0.04 -0.0295 -0.08 -0.074 -0.0538421423537703 -0.110921956040156 -0.391 -0.7751 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 H02 mock treatment 0.08 0.102 0.24 0.074 0.0845 0.23 -0.186 -0.16584214235377 -0.341656814153163 0.0749 0.157 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 H03 mock treatment 0.136 0.158 0.37 -0.217 -0.206 -0.57 0.303 0.32315785764623 0.665748057429518 0.271 0.2852 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 H04 mock treatment -0.13 -0.108 -0.25 -0.154 -0.143 -0.39 -0.057 -0.0368421423537703 -0.0758997007908606 -0.4186 -0.8802 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 H05 mock treatment -0.208 -0.186 -0.44 -0.174 -0.163 -0.45 0.0 0.0201578576462297 0.0415278609273661 -0.4884 -0.7765 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 H06 mock treatment 0.308 0.33 0.78 0.0 0.0105 0.03 -0.176 -0.15584214235377 -0.32105548753593 0.2791 0.3323 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 H07 mock treatment 0.036 0.0577 0.14 0.0 0.0105 0.03 -0.084 -0.0638421423537703 -0.131523282657389 0.0191 0.0999 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 H08 mock treatment -0.071 -0.0493 -0.12 0.04 0.0505 0.14 -0.117 -0.0968421423537703 -0.199507660494257 -0.102 -0.3787 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 H09 mock treatment -0.25 -0.228 -0.54 -0.08 -0.0695 -0.19 -0.118 -0.0978421423537703 -0.20156779315598 -0.5367 -0.8876 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 H10 mock treatment -0.148 -0.126 -0.3 -0.185 -0.174 -0.48 0.083 0.10315785764623 0.212518871850398 -0.3257 -0.5403 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 H11 mock treatment 0.036 0.0577 0.14 0.192 0.203 0.56 -0.03 -0.0098421423537703 -0.0202761189243322 0.3879 0.6768 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 H12 mock treatment -0.171 -0.149 -0.35 -0.214 -0.203 -0.56 -0.409 -0.38884214235377 -0.801066397717453 -0.9881 -0.9518 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 H13 mock treatment -0.094 -0.0723 -0.17 -0.276 -0.265 -0.73 -0.121 -0.10084214235377 -0.20774819114115 -0.6393 -0.8225 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 H14 mock treatment -0.04 -0.0183 -0.04 -0.04 -0.0295 -0.08 0.028 0.0481578576462297 0.0992115754556177 -0.0144 -0.1063 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 H15 mock treatment 0.174 0.196 0.46 -0.034 -0.0235 -0.06 -0.125 -0.10484214235377 -0.215988721788043 0.1038 0.2026 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 H16 mock treatment 0.043 0.0647 0.15 -0.13 -0.119 -0.33 0.1 0.12015785764623 0.247541127099694 0.0412 0.094 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 H17 mock treatment -0.154 -0.132 -0.31 -0.171 -0.16 -0.44 -0.09 -0.0698421423537703 -0.143884078627729 -0.5174 -0.9262 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 H18 mock treatment 0.091 0.113 0.27 0.0 0.0105 0.03 -0.314 -0.29384214235377 -0.605353794853742 -0.1798 -0.2718 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 H19 mock treatment -0.148 -0.126 -0.3 -0.12 -0.109 -0.3 -0.078 -0.0578421423537703 -0.119162486687049 -0.414 -0.9425 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 H20 mock treatment -0.111 -0.0893 -0.21 0.095 0.106 0.29 -0.074 -0.0538421423537703 -0.110921956040156 -0.018 -0.0479 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 H21 mock treatment 0.36 0.382 0.9 0.13 0.141 0.39 -0.079 -0.0588421423537703 -0.121222619348773 0.6713 0.6817 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 H22 mock treatment -0.167 -0.145 -0.34 0.0 0.0105 0.03 -0.057 -0.0368421423537703 -0.0758997007908606 -0.2245 -0.6388 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 H23 mock treatment -0.148 -0.126 -0.3 -0.042 -0.0315 -0.09 -0.026 -0.0058421423537703 -0.0120355882774391 -0.2285 -0.7375 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 H24 mock treatment 0.205 0.227 0.53 -0.067 -0.0565 -0.16 -0.141 -0.12084214235377 -0.248950844375616 0.0745 0.1225 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 I01 compound treatment 0.608 0.63 1.48 0.12 0.131 0.36 0.389 0.40915785764623 0.84291946633772 1.5489 0.8894 3178995 Maybridge4_004661 FC(F)(F)COc1ccc(cn1)C(=O)NC(=O)NN2CCOCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 I02 compound treatment 0.08 0.102 0.24 0.13 0.141 0.39 0.067 0.0871578576462297 0.179556749262825 0.4647 0.9514 3065824 Maybridge4_004662 Oc1nnc(SCc2cc(=O)oc3cc(O)ccc23)n1c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 I03 compound treatment -0.04 -0.0183 -0.04 0.208 0.219 0.6 0.694 0.71415785764623 1.47125992816332 1.1712 0.7368 3178996 Maybridge4_004663 Cc1noc(COc2ccccc2)c1C(=O)Sc3ccc(C)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 I04 compound treatment 0.074 0.0957 0.23 -0.25 -0.239 -0.66 -0.184 -0.16384214235377 -0.337536548829716 -0.4448 -0.5755 3065825 Maybridge4_004664 Cc1c(C#N)c(Sc2ccccc2Cl)nc3ccccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 I05 compound treatment -0.036 -0.0143 -0.03 0.043 0.0535 0.15 0.065 0.0851578576462297 0.175436483939379 0.1667 0.7205 3178997 Maybridge4_004665 COC(=O)c1cc(C)nc(Sc2ccccc2NC(=O)Nc3ccc(Cl)cc3)n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 I06 compound treatment 0.35 0.372 0.87 -0.176 -0.165 -0.45 0.172 0.19215785764623 0.395870678743769 0.4709 0.4434 1622413 Maybridge4_004666 COc1ccc(SC(=O)c2cc(C)n(Cc3c(Cl)cccc3Cl)n2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 I07 compound treatment 0.273 0.295 0.69 0.227 0.238 0.65 -0.186 -0.16584214235377 -0.341656814153163 0.5798 0.5732 3178998 Maybridge4_004667 FC(F)(F)c1ccc(=O)n(CC(=O)c2ccc(C#N)cc2)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 I08 compound treatment 0.143 0.165 0.39 0.273 0.284 0.78 0.233 0.25315785764623 0.521538771108889 0.9746 0.9607 3065827 Maybridge4_004668 CSc1n[nH]c(=O)n1c2ccc3OCCOc3c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 I09 compound treatment 0.182 0.204 0.48 0.19 0.201 0.55 1.423 1.44315785764623 2.47442410711393 2.0234 0.7843 3065847 Maybridge4_004669 CCOC(=O)c1cc(C#N)c(Sc2n[nH]c(=O)n2Cc3ccc(cc3)C(F)(F)F)nc1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 I10 compound treatment 0.091 0.113 0.27 0.053 0.0635 0.17 0.036 0.0561578576462297 0.115692636749404 0.3206 0.9491 3065848 Maybridge4_004670 CC(C)(C)NC(=O)[C@H]1C[C@H]2CCCC[C@H]2CN1C(=O)C3(CC4CC5CC(C4)C3)C5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 I11 compound treatment -0.12 -0.0983 -0.23 -0.182 -0.171 -0.47 0.103 0.12315785764623 0.253721525084863 -0.2591 -0.4444 3065849 Maybridge4_004671 FC(F)(F)c1ccc(nc1)C(=N)NC(=O)c2ccc(Cl)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 I12 compound treatment 0.381 0.403 0.95 0.333 0.344 0.94 0.59 0.61015785764623 1.2570061313441 1.8176 0.9904 1418931 Maybridge4_004672 Cc1cc(C)c(Cn2nc(cc2C(=O)NN3CCOCC3)C(C)(C)C)c(C)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 I13 compound treatment 0.583 0.605 1.42 0.5 0.511 1.4 0.188 0.20815785764623 0.428832801331342 1.8788 0.9195 3065850 Maybridge4_004673 FC(F)(F)c1ccc(=O)n(Cc2cccc(c2)C(=O)NC(=N)c3ccc(Cl)cc3)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 I14 compound treatment 0.333 0.355 0.83 0.565 0.576 1.58 1.909 1.92915785764623 2.7789927164254 2.9992 0.9076 1208016 Maybridge4_004674 COC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 I15 compound treatment -0.148 -0.126 -0.3 0.087 0.0975 0.27 -0.182 -0.16184214235377 -0.33341628350627 -0.2094 -0.4019 1224162 Maybridge4_004675 CC(C)(C)C(=O)N1CCN(CC1)c2nc3ccc(Cl)cc3s2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 I16 compound treatment -0.034 -0.0123 -0.03 0.158 0.169 0.46 -0.131 -0.11084214235377 -0.228349517758383 0.1188 0.2297 3065852 Maybridge4_004676 CCN(C(=S)Nc1ccc(C)cc1)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 I17 compound treatment -0.037 -0.0153 -0.04 -0.043 -0.0325 -0.09 0.032 0.0521578576462297 0.107452106102511 -0.0103 -0.0714 3178999 Maybridge4_004677 Clc1ccc(cc1)c2nnc(Sc3nc(ns3)c4cccs4)[nH]2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 I18 compound treatment 1.095 1.12 2.51 0.9 0.911 2.5 0.742 0.76215785764623 1.57014629592604 3.8016 0.9803 3065853 Maybridge4_004678 CCCNC(=O)Nc1nc(Nc2ccc(Cl)cc2)n[nH]1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 I19 compound treatment 0.292 0.314 0.74 0.045 0.0555 0.15 -0.032 -0.0118421423537703 -0.0243963842477787 0.5 0.6633 3179000 Maybridge4_004679 FC(F)(F)c1ccncc1C(=O)NC(=N)c2ccccn2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 I20 compound treatment 0.292 0.314 0.74 0.182 0.193 0.53 0.286 0.30615785764623 0.630725802180222 1.0956 0.991 3179001 Maybridge4_004680 CC(Sc1ccc(C)cc1)C(=O)Nc2ccc(cc2)C(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 I21 compound treatment 1.636 1.66 2.99 1.476 1.49 3.33 1.821 1.84115785764623 2.73090040455774 5.2284 0.9967 3065854 Maybridge4_004681 Sc1nnc(s1)c2cnccn2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 I22 mock treatment 0.143 0.165 0.39 0.0 0.0105 0.03 0.029 0.0491578576462297 0.101271708117341 0.2988 0.7445 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 I23 mock treatment 0.167 0.189 0.44 0.045 0.0555 0.15 0.031 0.0511578576462297 0.105391973440788 0.4052 0.8424 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 I24 mock treatment 0.0 0.0217 0.05 0.045 0.0555 0.15 0.162 0.18215785764623 0.375269352126537 0.3342 0.8185 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 J01 mock treatment 0.343 0.365 0.86 0.273 0.284 0.78 0.308 0.32815785764623 0.676048720738135 1.3354 0.9954 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 J02 mock treatment -0.107 -0.0853 -0.2 -0.095 -0.0845 -0.23 0.25 0.27015785764623 0.556561026358185 0.0714 0.1124 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 J03 mock treatment 0.042 0.0637 0.15 -0.13 -0.119 -0.33 -0.04 -0.0198421423537703 -0.0408774455415649 -0.1267 -0.3488 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 J04 mock treatment -0.185 -0.163 -0.38 0.087 0.0975 0.27 -0.069 -0.0488421423537703 -0.10062129273154 -0.1252 -0.2613 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 J05 mock treatment 0.042 0.0637 0.15 -0.05 -0.0395 -0.11 -0.152 -0.13184214235377 -0.271612303654572 -0.133 -0.4047 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 J06 mock treatment -0.087 -0.0653 -0.15 0.0 0.0105 0.03 -0.138 -0.11784214235377 -0.242770446390446 -0.2122 -0.7347 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 J07 mock treatment -0.136 -0.114 -0.27 -0.05 -0.0395 -0.11 -0.25 -0.22984214235377 -0.473505304503453 -0.4913 -0.8848 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 J08 mock treatment -0.04 -0.0183 -0.04 -0.182 -0.171 -0.47 0.387 0.40715785764623 0.838799201014273 0.1874 0.1946 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 J09 mock treatment -0.042 -0.0203 -0.05 -0.039 -0.0285 -0.08 0.194 0.21415785764623 0.441193597301681 0.1819 0.4038 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 J10 mock treatment -0.043 -0.0213 -0.05 0.143 0.154 0.42 -0.033 -0.0128421423537703 -0.026456516909502 0.1993 0.4682 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 J11 mock treatment 0.0 0.0217 0.05 -0.05 -0.0395 -0.11 0.094 0.11415785764623 0.235180331129354 0.1026 0.3887 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 J12 mock treatment -0.034 -0.0123 -0.03 0.095 0.106 0.29 0.025 0.0451578576462297 0.0930311774704479 0.2044 0.668 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 J13 mock treatment -0.056 -0.0343 -0.08 0.227 0.238 0.65 0.148 0.16815785764623 0.346427494862411 0.5302 0.7133 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 J14 mock treatment -0.069 -0.0473 -0.11 0.0 0.0105 0.03 -0.071 -0.0508421423537703 -0.104741558054986 -0.108 -0.6943 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 J15 mock treatment 0.25 0.272 0.64 -0.043 -0.0325 -0.09 -0.038 -0.0178421423537703 -0.0367571802181184 0.2963 0.4584 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 J16 mock treatment 0.07 0.0917 0.22 0.0 0.0105 0.03 0.143 0.16315785764623 0.336126831553794 0.3353 0.8374 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 J17 mock treatment -0.043 -0.0213 -0.05 -0.05 -0.0395 -0.11 0.345 0.36515785764623 0.752273629221896 0.3427 0.45 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 J18 mock treatment -0.125 -0.103 -0.24 0.227 0.238 0.65 -0.231 -0.21084214235377 -0.43436278393071 -0.0143 -0.0174 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 J19 mock treatment 0.0 0.0217 0.05 0.095 0.106 0.29 0.037 0.0571578576462297 0.117752769411127 0.2648 0.8351 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 J20 mock treatment -0.174 -0.152 -0.36 -0.167 -0.156 -0.43 -0.094 -0.0738421423537703 -0.152124609274622 -0.5429 -0.9361 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 J21 mock treatment -0.115 -0.0933 -0.22 -0.048 -0.0375 -0.1 -0.031 -0.0108421423537703 -0.0223362515860555 -0.1991 -0.8175 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 J22 mock treatment -0.042 -0.0203 -0.05 0.0 0.0105 0.03 0.206 0.22615785764623 0.465915189242361 0.2581 0.55 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 J23 mock treatment 0.0 0.0217 0.05 0.15 0.161 0.44 -0.032 -0.0118421423537703 -0.0243963842477787 0.27 0.6071 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 J24 mock treatment -0.036 -0.0143 -0.03 -0.043 -0.0325 -0.09 -0.159 -0.13884214235377 -0.286033232286635 -0.2361 -0.7831 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 K01 compound treatment 0.326 0.348 0.82 -0.08 -0.0695 -0.19 0.094 0.11415785764623 0.235180331129354 0.4978 0.5708 3065855 Maybridge4_004682 Oc1c/c(=N\c2ccc(Cl)cc2)/nc(COc3ccccc3)[nH]1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 K02 compound treatment 0.231 0.253 0.59 0.16 0.171 0.47 0.158 0.17815785764623 0.367028821479643 0.8256 0.9815 3179002 Maybridge4_004683 Cc1cc(nn1C(C)(C)C)C(=O)Sc2cccc(c2)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 K03 compound treatment 0.444 0.466 1.1 0.24 0.251 0.69 0.647 0.66715785764623 1.37443369306232 1.8234 0.966 3179003 Maybridge4_004684 Cc1noc(COc2ccccc2)c1C(=O)Sc3ccc(F)cc3F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 K04 compound treatment 0.28 0.302 0.71 0.5 0.511 1.4 0.133 0.15315785764623 0.315525504936562 1.4018 0.8742 3065857 Maybridge4_004685 Cc1c(C#N)c(Sc2cccc(c2)C(F)(F)F)nc3ccccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 K05 compound treatment -0.083 -0.0613 -0.14 0.045 0.0555 0.15 -0.1 -0.0798421423537703 -0.164485405244961 -0.0902 -0.338 3179004 Maybridge4_004686 CSc1nc(CSc2ccc(Cl)cc2)nc(C3CC3)c1C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 K06 compound treatment 0.542 0.564 1.33 0.154 0.165 0.45 0.148 0.16815785764623 0.346427494862411 1.2266 0.85 3065858 Maybridge4_004687 Cc1cc(nn1Cc2c(Cl)cccc2Cl)C(=O)SCc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 K07 compound treatment 0.185 0.207 0.49 0.273 0.284 0.78 0.034 0.0541578576462297 0.111572371425957 0.7949 0.8593 3179005 Maybridge4_004688 CCOC(=O)c1cc(C#N)c(Oc2ccc(C)cc2)nc1C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 K08 compound treatment 0.16 0.182 0.43 0.348 0.359 0.99 -0.147 -0.12684214235377 -0.261311640345955 0.6647 0.6014 3065859 Maybridge4_004689 CC(C)OC(=O)Nc1cc(Cl)cc(Cl)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 K09 compound treatment -0.075 -0.0533 -0.13 0.0 0.0105 0.03 0.0 0.0201578576462297 0.0415278609273661 -0.0317 -0.2346 3179006 Maybridge4_004690 FC(F)(F)C1CCN(CC1)c2ncccc2NC(=S)Nc3ccc(Cl)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 K10 compound treatment 0.0 0.0217 0.05 -0.083 -0.0725 -0.2 -0.355 -0.33484214235377 -0.689819233984396 -0.4838 -0.6722 1235731 Maybridge4_004691 S=C(NC1CCCC1)N2CCCN(CC2)c3ccc(C#N)cn3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 K11 compound treatment 0.217 0.239 0.56 -0.08 -0.0695 -0.19 0.091 0.11115785764623 0.228999933144184 0.3462 0.5446 3179007 Maybridge4_004692 FC(F)(F)c1ccc(nc1)C(=N)NC(=O)c2cccc(c2)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 K12 compound treatment 0.167 0.189 0.44 0.24 0.251 0.69 0.302 0.32215785764623 0.663687924767795 1.0369 0.9835 1285775 Maybridge4_004693 Cc1onc(c1c2csc(CCn3c(=O)oc4ccccc34)n2)c5c(Cl)cccc5Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 K13 compound treatment 0.409 0.431 1.01 -0.143 -0.132 -0.36 0.074 0.0941578576462297 0.193977677894888 0.4868 0.445 3065861 Maybridge4_004694 NNC(=O)c1cccc(n1)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 K14 compound treatment 0.0 0.0217 0.05 0.375 0.386 1.06 0.114 0.13415785764623 0.276382984363819 0.8006 0.7305 3179092 Maybridge4_004695 CC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCN3CCOCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 K15 compound treatment 0.115 0.137 0.32 0.0 0.0105 0.03 0.167 0.18715785764623 0.385570015435153 0.4249 0.8451 3065862 Maybridge4_004696 FC(F)(F)c1ccc(nc1)c2nnc(S)s2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 K16 compound treatment 0.087 0.109 0.26 0.174 0.185 0.51 0.226 0.24615785764623 0.507117842476826 0.7331 0.9629 3065863 Maybridge4_004697 CC(C)N(CCC#N)C(=S)Nc1ccc(Cl)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 K17 compound treatment 0.083 0.105 0.25 0.182 0.193 0.53 -0.032 -0.0118421423537703 -0.0243963842477787 0.4335 0.7422 3179093 Maybridge4_004698 CC(C)C(=N)NC(=S)Nc1ccccc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 K18 compound treatment 0.185 0.207 0.49 -0.071 -0.0605 -0.17 -0.069 -0.0488421423537703 -0.10062129273154 0.1267 0.242 1330597 Maybridge4_004699 CS(=O)(=O)c1ccc(cc1)C(=O)Nc2ccccc2Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 K19 compound treatment -0.074 -0.0523 -0.12 0.048 0.0585 0.16 0.091 0.11115785764623 0.228999933144184 0.154 0.5037 3179094 Maybridge4_004700 N=C(NC(=O)N1CCOCC1)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 K20 compound treatment 0.261 0.283 0.66 0.091 0.102 0.28 0.324 0.34415785764623 0.709010843325707 0.9543 0.9437 3065864 Maybridge4_004701 CN(C)/C=N/c1ncc(Br)cc1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 K21 compound treatment 0.167 0.189 0.44 0.429 0.44 1.21 0.472 0.49215785764623 1.01391047726075 1.5389 0.9394 3179095 Maybridge4_004702 CC(C)(C)C(=O)CSc1nnc(s1)c2cnccn2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 K22 mock treatment -0.28 -0.258 -0.61 0.04 0.0505 0.14 -0.178 -0.15784214235377 -0.325175752859377 -0.4584 -0.652 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 K23 mock treatment -0.391 -0.369 -0.87 -0.31 -0.299 -0.82 -0.077 -0.0568421423537703 -0.117102354025326 -1.0443 -0.8685 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 K24 mock treatment 0.156 0.178 0.42 0.043 0.0535 0.15 0.61 0.63015785764623 1.29820878457856 1.0758 0.7842 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 L01 mock treatment 0.125 0.147 0.34 0.037 0.0475 0.13 -0.206 -0.18584214235377 -0.382859467387628 0.0536 0.1008 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 L02 mock treatment -0.12 -0.0983 -0.23 -0.115 -0.104 -0.29 -0.514 -0.49384214235377 -1.0173803271984 -0.8867 -0.8194 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 L03 mock treatment 0.13 0.152 0.36 -0.125 -0.114 -0.31 -0.052 -0.0318421423537703 -0.0655990374822442 -0.0135 -0.0281 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 L04 mock treatment 0.04 0.0617 0.15 0.0 0.0105 0.03 -0.192 -0.17184214235377 -0.354017610123503 -0.1039 -0.2709 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 L05 mock treatment 0.045 0.0667 0.16 -0.043 -0.0325 -0.09 0.067 0.0871578576462297 0.179556749262825 0.1427 0.5607 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 L06 mock treatment -0.16 -0.138 -0.33 0.0 0.0105 0.03 0.229 0.24915785764623 0.513298240461996 0.1252 0.2057 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 L07 mock treatment 0.103 0.125 0.29 -0.04 -0.0295 -0.08 0.0 0.0201578576462297 0.0415278609273661 0.1466 0.4773 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 L08 mock treatment 0.0 0.0217 0.05 0.174 0.185 0.51 -0.061 -0.0408421423537703 -0.0841402314377537 0.2736 0.5297 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 L09 mock treatment 0.043 0.0647 0.15 -0.258 -0.247 -0.68 -0.054 -0.0338421423537703 -0.0697193028056908 -0.345 -0.4927 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 L10 mock treatment -0.171 -0.149 -0.35 -0.231 -0.22 -0.61 0.081 0.10115785764623 0.208398606526951 -0.4323 -0.5916 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 L11 mock treatment 0.0 0.0217 0.05 -0.058 -0.0475 -0.13 0.19 0.21015785764623 0.432953066654788 0.2041 0.4485 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 L12 mock treatment -0.12 -0.0983 -0.23 0.069 0.0795 0.22 0.027 0.0471578576462297 0.0971514427938945 0.0487 0.1464 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 L13 mock treatment -0.194 -0.172 -0.41 0.033 0.0435 0.12 -0.067 -0.0468421423537703 -0.0965010274080934 -0.2207 -0.509 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 L14 mock treatment 0.0 0.0217 0.05 -0.192 -0.181 -0.5 -0.03 -0.0098421423537703 -0.0202761189243322 -0.2702 -0.5386 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 L15 mock treatment -0.043 -0.0213 -0.05 0.043 0.0535 0.15 -0.121 -0.10084214235377 -0.20774819114115 -0.064 -0.2466 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 L16 mock treatment 0.04 0.0617 0.15 0.0 0.0105 0.03 -0.115 -0.0948421423537703 -0.195387395170811 -0.0123 -0.0504 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 L17 mock treatment -0.036 -0.0143 -0.03 -0.208 -0.197 -0.54 0.129 0.14915785764623 0.307284974289669 -0.1553 -0.2487 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 L18 mock treatment -0.074 -0.0523 -0.12 -0.115 -0.104 -0.29 0.079 0.0991578576462297 0.204278341203505 -0.1189 -0.3185 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 L19 mock treatment 0.071 0.0927 0.22 -0.043 -0.0325 -0.09 -0.04 -0.0198421423537703 -0.0408774455415649 0.0508 0.2123 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 L20 mock treatment 0.148 0.17 0.4 -0.167 -0.156 -0.43 -0.068 -0.0478421423537703 -0.0985611600698166 -0.0747 -0.1256 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 L21 mock treatment 0.038 0.0597 0.14 -0.1 -0.0895 -0.25 -0.1 -0.0798421423537703 -0.164485405244961 -0.1559 -0.4761 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 L22 mock treatment 0.097 0.119 0.28 0.308 0.319 0.88 -0.725 -0.70484214235377 -1.45206831882201 -0.1719 -0.1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 L23 mock treatment 0.143 0.165 0.39 0.12 0.131 0.36 0.0 0.0201578576462297 0.0415278609273661 0.4547 0.8587 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 L24 mock treatment -0.086 -0.0643 -0.15 -0.036 -0.0255 -0.07 -0.126 -0.10584214235377 -0.218048854449767 -0.2537 -0.9241 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 M01 compound treatment 0.361 0.383 0.9 0.24 0.251 0.69 0.515 0.53515785764623 1.10249618171485 1.5537 0.9827 3065865 Maybridge4_004703 FC(F)(F)c1cccn(CCc2nc(cs2)c3ccccc3)c1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 M02 compound treatment 0.167 0.189 0.44 0.043 0.0535 0.15 0.176 0.19615785764623 0.404111209390662 0.5745 0.9296 3179096 Maybridge4_004704 Cc1cc(nn1C(C)(C)C)C(=O)Sc2cccc(Br)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 M03 compound treatment 0.16 0.182 0.43 0.0 0.0105 0.03 -0.406 -0.38584214235377 -0.794885999732283 -0.1955 -0.2165 3179097 Maybridge4_004705 CN(CCOC(=O)c1ccc(Cl)cc1)c2ncc(cc2Cl)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 M04 compound treatment 0.333 0.355 0.83 0.238 0.249 0.68 -0.203 -0.18284214235377 -0.376679069402459 0.6585 0.5766 3065866 Maybridge4_004706 Cc1c(C#N)c(Sc2n[nH]c(=O)n2C3CCCCC3)nc4ccccc14 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 M05 compound treatment -0.174 -0.152 -0.36 -0.043 -0.0325 -0.09 -0.051 -0.0308421423537703 -0.0635389048205209 -0.2951 -0.7874 3065894 Maybridge4_004707 CCOC(=O)c1cc(C)nc(Sc2ccccc2NC(=O)c3cccc(c3)C(F)(F)F)c1C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 M06 compound treatment 0.947 0.969 2.28 0.714 0.725 1.99 0.893 0.91315785764623 1.88122632784625 3.5512 0.9967 3065895 Maybridge4_004708 OC(C(O)c1nc2cc(C#N)ccc2[nH]1)c3nc4cc(C#N)ccc4[nH]3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 M07 compound treatment 0.048 0.0697 0.16 0.095 0.106 0.29 -0.133 -0.11284214235377 -0.232469783081829 0.1278 0.3147 3065896 Maybridge4_004709 CCOC(=O)c1cc(C#N)c(Sc2nnc([nH]2)C(C)(C)C)nc1C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 M08 compound treatment -0.13 -0.108 -0.25 0.048 0.0585 0.16 0.214 0.23415785764623 0.482396250536147 0.2242 0.3942 3065897 Maybridge4_004710 NC(=S)Cc1ccc(Cl)cc1Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 M09 compound treatment -0.364 -0.342 -0.81 -0.5 -0.489 -1.34 -0.613 -0.59284214235377 -1.221333460709 -1.9466 -0.9796 3065898 Maybridge4_004711 FC(F)(F)C1CCN(CC1)c2ncccc2NC(=S)Nc3cccc(c3)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 M10 compound treatment 0.292 0.314 0.74 0.053 0.0635 0.17 0.125 0.14515785764623 0.299044443642775 0.6995 0.8582 1643927 Maybridge4_004712 CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c2nnc(S)n2CC3CCCO3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 M11 compound treatment 0.125 0.147 0.34 0.455 0.466 1.28 0.433 0.45315785764623 0.933565303453544 1.4767 0.9111 3065900 Maybridge4_004713 FC(F)(F)c1ccc(=O)n(Cc2cccc(C#N)c2)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 M12 compound treatment 0.083 0.105 0.25 0.048 0.0585 0.16 0.528 0.54815785764623 1.12927790631726 0.887 0.7601 1263587 Maybridge4_004714 COc1ccccc1OCc2nc(cs2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 M13 compound treatment 1.744 1.77 3.07 0.815 0.826 2.27 0.714 0.73415785764623 1.51246258139778 3.9555 0.9633 3179098 Maybridge4_004715 FC(F)(F)c1ccc(cc1)C(=N)NC(=O)CCn2c(=O)oc3ccccc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 M14 compound treatment -0.72 -0.698 -1.64 -0.4 -0.389 -1.07 -0.636 -0.61584214235377 -1.26871651192864 -2.2988 -0.9844 1136340 Maybridge4_004716 CCOc1cc(N2CCOCC2)c(OCC)cc1NS(=O)(=O)CC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 M15 compound treatment 0.0 0.0217 0.05 -0.08 -0.0695 -0.19 -0.161 -0.14084214235377 -0.290153497610081 -0.2483 -0.7074 3179099 Maybridge4_004717 FC(F)(F)c1ccc(nc1)c2nnc(SCC=C)s2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 M16 compound treatment -0.308 -0.286 -0.67 -0.2 -0.189 -0.52 -0.345 -0.32484214235377 -0.669217907367164 -1.0758 -0.9935 1122167 Maybridge4_004718 O=C(N1CCN(CCOc2ccccc2)CC1)c3ccco3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 M17 compound treatment 0.2 0.222 0.52 -0.136 -0.125 -0.34 -0.051 -0.0308421423537703 -0.0635389048205209 0.0653 0.104 3179100 Maybridge4_004719 FC(F)(F)COc1ccc(cn1)C(=O)NC(=N)c2ccc(cc2)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 M18 compound treatment 0.556 0.578 1.36 0.7 0.711 1.95 0.615 0.63515785764623 1.30850944788718 2.6672 0.9824 3065901 Maybridge4_004720 CNC(=O)Nc1nc2cccnc2s1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 M19 compound treatment -0.364 -0.342 -0.81 -0.455 -0.444 -1.22 -0.229 -0.20884214235377 -0.430242518607264 -1.4185 -0.9302 1030287 Maybridge4_004721 CSc1nc(O)cc(O)n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 M20 compound treatment 0.174 0.196 0.46 0.05 0.0605 0.17 0.115 0.13515785764623 0.278443117025543 0.5225 0.928 3179101 Maybridge4_004722 Cc1nc(N/C=N/O)c(Br)cc1Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 M21 compound treatment 0.045 0.0667 0.16 0.091 0.102 0.28 0.211 0.23115785764623 0.476215852550977 0.5266 0.9177 3179102 Maybridge4_004723 Cc1nc(c(s1)C(=O)Sc2ccc(C)cc2)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 M22 mock treatment 0.04 0.0617 0.15 0.15 0.161 0.44 -0.097 -0.0768421423537703 -0.158305007259792 0.247 0.5035 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 M23 mock treatment 0.0 0.0217 0.05 0.4 0.411 1.13 -0.125 -0.10484214235377 -0.215988721788043 0.556 0.4836 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 M24 mock treatment 0.143 0.165 0.39 -0.042 -0.0315 -0.09 0.184 0.20415785764623 0.420592270684449 0.4166 0.7204 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 N01 mock treatment -0.026 -0.00435 -0.01 0.174 0.185 0.51 0.038 0.0581578576462297 0.11981290207285 0.356 0.6832 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 N02 mock treatment 0.148 0.17 0.4 -0.12 -0.109 -0.3 0.067 0.0871578576462297 0.179556749262825 0.1604 0.3022 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 N03 mock treatment 0.042 0.0637 0.15 -0.154 -0.143 -0.39 -0.069 -0.0488421423537703 -0.10062129273154 -0.1992 -0.4596 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 N04 mock treatment -0.034 -0.0123 -0.03 -0.083 -0.0725 -0.2 0.115 0.13515785764623 0.278443117025543 0.029 0.0846 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 N05 mock treatment 0.12 0.142 0.33 -0.095 -0.0845 -0.23 -0.077 -0.0568421423537703 -0.117102354025326 -0.0092 -0.0218 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 N06 mock treatment 0.136 0.158 0.37 -0.19 -0.179 -0.49 0.08 0.10015785764623 0.206338473865228 0.0486 0.0746 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 N07 mock treatment -0.174 -0.152 -0.36 -0.091 -0.0805 -0.22 -0.212 -0.19184214235377 -0.395220263357968 -0.5627 -0.9744 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 N08 mock treatment -0.13 -0.108 -0.25 0.048 0.0585 0.16 -0.074 -0.0538421423537703 -0.110921956040156 -0.1183 -0.3684 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 N09 mock treatment 0.08 0.102 0.24 0.121 0.132 0.36 0.031 0.0511578576462297 0.105391973440788 0.4076 0.9138 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 N10 mock treatment 0.05 0.0717 0.17 -0.048 -0.0375 -0.1 -0.163 -0.14284214235377 -0.294273762933528 -0.132 -0.3725 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 N11 mock treatment 0.083 0.105 0.25 0.05 0.0605 0.17 0.027 0.0471578576462297 0.0971514427938945 0.2943 0.9414 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 N12 mock treatment 0.08 0.102 0.24 0.333 0.344 0.94 -0.114 -0.0938421423537703 -0.193327262509087 0.5714 0.5756 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 N13 mock treatment -0.361 -0.339 -0.8 -0.043 -0.0325 -0.09 -0.107 -0.0868421423537703 -0.178906333877024 -0.6157 -0.7481 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 N14 mock treatment -0.083 -0.0613 -0.14 -0.208 -0.197 -0.54 -0.062 -0.0418421423537703 -0.086200364099477 -0.4463 -0.7858 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 N15 mock treatment -0.083 -0.0613 -0.14 0.2 0.211 0.58 0.036 0.0561578576462297 0.115692636749404 0.3175 0.5227 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 N16 mock treatment 0.276 0.298 0.7 -0.038 -0.0275 -0.08 0.172 0.19215785764623 0.395870678743769 0.5893 0.7294 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 N17 mock treatment -0.083 -0.0613 -0.14 0.0 0.0105 0.03 -0.138 -0.11784214235377 -0.242770446390446 -0.2068 -0.7282 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 N18 mock treatment -0.095 -0.0733 -0.17 0.136 0.147 0.4 0.68 0.70015785764623 1.44241807089919 0.9656 0.6406 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 N19 mock treatment 0.0 0.0217 0.05 0.0 0.0105 0.03 0.034 0.0541578576462297 0.111572371425957 0.1106 0.8772 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 N20 mock treatment 0.091 0.113 0.27 0.091 0.102 0.28 -0.172 -0.15184214235377 -0.312814956889037 0.1335 0.2692 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 N21 mock treatment 0.043 0.0647 0.15 0.091 0.102 0.28 0.061 0.0811578576462297 0.167195953292486 0.3454 0.962 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 N22 mock treatment 0.0 0.0217 0.05 -0.105 -0.0945 -0.26 -0.163 -0.14284214235377 -0.294273762933528 -0.2903 -0.7338 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 N23 mock treatment 0.0 0.0217 0.05 -0.095 -0.0845 -0.23 -0.047 -0.0268421423537703 -0.0552983741736279 -0.1365 -0.5596 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 N24 mock treatment -0.185 -0.163 -0.38 -0.045 -0.0345 -0.09 0.111 0.13115785764623 0.27020258637865 -0.1205 -0.2515 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 O01 compound treatment 0.778 0.8 1.88 0.467 0.478 1.31 0.576 0.59615785764623 1.22816427407997 2.5527 0.9812 3065902 Maybridge4_004724 Cc1nn(c(N)c1C(=S)N)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 O02 compound treatment 0.63 0.652 1.53 0.76 0.771 2.12 0.878 0.89815785764623 1.8503243379204 3.1758 0.9916 1470895 Maybridge4_004725 CCOC(=O)c1cc(Sc2ccccc2NC(=O)c3ccccc3)cc(n1)C(=O)OCC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 O03 compound treatment 0.458 0.48 1.13 0.364 0.375 1.03 0.444 0.46415785764623 0.9562267627325 1.7977 0.9977 3065903 Maybridge4_004726 Cc1cc(no1)c2nnc(SCC(=O)c3ccccc3Cl)n2C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 O04 compound treatment 0.13 0.152 0.36 0.174 0.185 0.51 0.35 0.37015785764623 0.762574292530512 0.939 0.9554 1417512 Maybridge4_004727 Cc1c(C#N)c(Sc2ccccc2NC(=O)c3ccccc3)nc4ccccc14 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 O05 compound treatment -0.565 -0.543 -1.28 0.0 0.0105 0.03 -0.724 -0.70384214235377 -1.45000818616028 -1.5584 -0.8061 3065905 Maybridge4_004728 CC(C)(C)c1ccc(OCC(=N)NC(=O)c2ccc(OC(F)(F)F)cc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 O06 compound treatment 0.182 0.204 0.48 0.32 0.331 0.91 0.286 0.30615785764623 0.630725802180222 1.1651 0.9668 1176898 Maybridge4_004729 OC(C(O)c1nc2cc(Cl)ccc2[nH]1)c3nc4cc(Cl)ccc4[nH]3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 O07 compound treatment 0.4 0.422 0.99 0.238 0.249 0.68 0.026 0.0461578576462297 0.0950913101321712 1.0219 0.8459 3065906 Maybridge4_004730 Cc1nc(nc(Sc2nnc([nH]2)c3cccs3)c1C)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 O08 compound treatment 0.583 0.605 1.42 0.261 0.272 0.75 -0.102 -0.0818421423537703 -0.168605670568408 1.1547 0.7149 3179103 Maybridge4_004731 CC(=O)N/C(=C\c1ccc2ccccc2c1)/C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 O09 compound treatment 0.261 0.283 0.66 0.0 0.0105 0.03 -0.057 -0.0368421423537703 -0.0758997007908606 0.3568 0.5326 3179104 Maybridge4_004732 NC(=O)C1=CN(Cc2ccccc2)CCC1C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 O10 compound treatment 0.037 0.0587 0.14 -0.074 -0.0635 -0.17 -0.103 -0.0828421423537703 -0.170665803230131 -0.1195 -0.4265 3065908 Maybridge4_004733 CC(C)(C)c1cc(c2nnc(o2)c3cccs3)n(Cc4ccc(F)cc4)n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 O11 compound treatment -0.292 -0.27 -0.64 -0.348 -0.337 -0.93 -0.553 -0.53284214235377 -1.0977255010056 -1.5363 -0.9777 3179105 Maybridge4_004734 FC(F)(F)COc1cc(cc(OCC(F)(F)F)n1)c2nnc(S)n2Cc3ccco3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 O12 compound treatment 1.067 1.09 2.48 0.36 0.371 1.02 0.907 0.92715785764623 1.91006818511038 3.1232 0.9485 3065960 Maybridge4_004735 Clc1ccc(Sc2c[nH]nc2c3ccc4OCCOc4c3)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 O13 compound treatment 0.37 0.392 0.92 0.333 0.344 0.94 0.241 0.26115785764623 0.538019832402675 1.3876 0.974 1741446 Maybridge4_004736 CC(C)(C)NC(=O)N1CCN(CC1)c2ccc(C#N)cn2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 O14 compound treatment -0.862 -0.84 -1.98 -0.643 -0.632 -1.74 -1.148 -1.12784214235377 -2.32350443473095 -3.4862 -0.9929 1571449 Maybridge4_004737 CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)C(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 O15 compound treatment 0.28 0.302 0.71 0.424 0.435 1.19 0.794 0.81415785764623 1.67727319433565 2.0674 0.9494 3065932 Maybridge4_004738 N/C(=N\O)/c1ccc(Cl)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 O16 compound treatment -0.083 -0.0613 -0.14 0.28 0.291 0.8 -0.051 -0.0308421423537703 -0.0635389048205209 0.3409 0.4189 1468379 Maybridge4_004739 CC(C)c1ccc(NC(=O)N2CCCN(CCOc3ccccc3)CC2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 O17 compound treatment 0.462 0.484 1.14 0.375 0.386 1.06 0.394 0.41415785764623 0.853220129646336 1.7611 0.9931 3065933 Maybridge4_004740 COc1ccc(OCC(=N)NC(=S)Nc2cccc(c2)C(F)(F)F)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 O18 compound treatment 0.0 0.0217 0.05 -0.036 -0.0255 -0.07 0.107 0.12715785764623 0.261962055731756 0.1403 0.5084 3065934 Maybridge4_004741 NC(=C(C#N)C#N)Nc1ccccc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 O19 compound treatment 0.865 0.887 2.09 0.208 0.219 0.6 0.1 0.12015785764623 0.247541127099694 1.6939 0.7754 3065935 Maybridge4_004742 Oc1nnc(SCC(=O)N2CCC(CC2)C(F)(F)F)n1c3cccc(c3)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 O20 compound treatment 0.44 0.462 1.09 0.462 0.473 1.3 0.313 0.33315785764623 0.686349384046751 1.7729 0.9706 3065936 Maybridge4_004743 Cc1cc(Br)cnc1N/C=N/O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 O21 compound treatment 0.034 0.0557 0.13 0.125 0.136 0.37 0.026 0.0461578576462297 0.0950913101321712 0.3455 0.8509 3179106 Maybridge4_004744 Cc1nc(c(s1)C(=O)Sc2cccc(c2)C(F)(F)F)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 O22 mock treatment 0.0 0.0217 0.05 -0.034 -0.0235 -0.06 0.07 0.0901578576462297 0.185737147247995 0.0994 0.4896 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 O23 mock treatment 0.042 0.0637 0.15 0.043 0.0535 0.15 -0.014 0.0061578576462297 0.0126860036632402 0.1787 0.8498 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 O24 mock treatment 0.03 0.0517 0.12 0.0 0.0105 0.03 0.143 0.16315785764623 0.336126831553794 0.2809 0.7835 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 P01 mock treatment -0.241 -0.219 -0.52 -0.034 -0.0235 -0.06 -0.133 -0.11284214235377 -0.232469783081829 -0.4693 -0.824 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 P02 mock treatment 0.154 0.176 0.41 -0.08 -0.0695 -0.19 0.065 0.0851578576462297 0.175436483939379 0.2297 0.4708 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 P03 mock treatment 0.13 0.152 0.36 -0.192 -0.181 -0.5 -0.074 -0.0538421423537703 -0.110921956040156 -0.1459 -0.2342 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 P04 mock treatment -0.083 -0.0613 -0.14 -0.174 -0.163 -0.45 0.207 0.22715785764623 0.467975321904084 -0.0724 -0.109 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 P05 mock treatment 0.0 0.0217 0.05 0.0 0.0105 0.03 0.0 0.0201578576462297 0.0415278609273661 0.0701 0.9762 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 P06 mock treatment -0.071 -0.0493 -0.12 -0.138 -0.127 -0.35 -0.049 -0.0288421423537703 -0.0594186394970744 -0.3035 -0.8122 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 P07 mock treatment 0.172 0.194 0.46 -0.042 -0.0315 -0.09 -0.068 -0.0478421423537703 -0.0985611600698166 0.1562 0.3295 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 P08 mock treatment -0.103 -0.0813 -0.19 -0.04 -0.0295 -0.08 -0.063 -0.0428421423537703 -0.0882604967612002 -0.2082 -0.9221 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 P09 mock treatment -0.308 -0.286 -0.67 -0.115 -0.104 -0.29 -0.125 -0.10484214235377 -0.215988721788043 -0.6793 -0.8899 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 P10 mock treatment -0.071 -0.0493 -0.12 -0.16 -0.149 -0.41 0.459 0.47915785764623 0.987128752658349 0.2658 0.2472 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 P11 mock treatment 0.0 0.0217 0.05 -0.083 -0.0725 -0.2 0.27 0.29015785764623 0.59776367959265 0.2596 0.4107 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 P12 mock treatment 0.05 0.0717 0.17 0.103 0.114 0.31 0.047 0.0671578576462297 0.13835409602836 0.3573 0.9387 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 P13 mock treatment -0.031 -0.00935 -0.02 0.226 0.237 0.65 0.333 0.35315785764623 0.727552037281216 0.7826 0.802 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 P14 mock treatment -0.107 -0.0853 -0.2 -0.2 -0.189 -0.52 -0.045 -0.0248421423537703 -0.0511781088501813 -0.446 -0.796 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 P15 mock treatment 0.125 0.147 0.34 -0.28 -0.269 -0.74 -0.129 -0.10884214235377 -0.224229252434936 -0.3577 -0.4223 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 P16 mock treatment -0.115 -0.0933 -0.22 -0.12 -0.109 -0.3 -0.219 -0.19884214235377 -0.409641191990031 -0.5369 -0.9699 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 P17 mock treatment 0.0 0.0217 0.05 -0.182 -0.171 -0.47 -0.121 -0.10084214235377 -0.20774819114115 -0.3625 -0.7007 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 P18 mock treatment -0.038 -0.0163 -0.04 0.036 0.0465 0.13 -0.056 -0.0358421423537703 -0.0738395681291373 0.009 0.059 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 P19 mock treatment 0.037 0.0587 0.14 0.12 0.131 0.36 0.031 0.0511578576462297 0.105391973440788 0.3476 0.8723 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 P20 mock treatment -0.079 -0.0573 -0.13 0.231 0.242 0.66 -0.056 -0.0358421423537703 -0.0738395681291373 0.2627 0.3855 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 P21 mock treatment 0.107 0.129 0.3 -0.038 -0.0275 -0.08 -0.171 -0.15084214235377 -0.310754824227314 -0.0482 -0.1095 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 P22 mock treatment 0.154 0.176 0.41 -0.12 -0.109 -0.3 0.024 0.0441578576462297 0.0909710448087246 0.1175 0.2263 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 P23 mock treatment -0.133 -0.111 -0.26 0.0 0.0105 0.03 -0.191 -0.17084214235377 -0.351957477461779 -0.3377 -0.7681 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2062 P24 mock treatment 0.067 0.0887 0.21 -0.03 -0.0195 -0.05 -0.048 -0.0278421423537703 -0.0573585068353511 0.0564 0.2533 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 A01 compound treatment 0.4 0.422 0.99 -0.143 -0.132 -0.36 0.061 0.0811578576462297 0.167195953292486 0.4591 0.4292 1360118 TimTec1_000001 CC1=C(C(C2=C(CC(CC2=O)c3ccccc3)N1)c4ccncc4)C(=O)OC5CCCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 A02 compound treatment 0.2 0.222 0.52 0.273 0.284 0.78 0.633 0.65315785764623 1.3455918357982 1.5277 0.9316 1352805 TimTec1_000002 CCOC(=O)c1cc2ccccc2oc1=N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 A03 compound treatment 1.0 1.02 2.4 1.458 1.47 3.31 1.032 1.05215785764623 2.13481476996367 4.5327 0.982 1269647 TimTec1_000003 CN1C2CCC1CC(C2)NC3CCCCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 A04 compound treatment 0.115 0.137 0.32 0.227 0.238 0.65 -0.135 -0.11484214235377 -0.236590048405276 0.4258 0.5566 1717432 TimTec1_000004 NC1=C(C#N)C2=C(CCCC2)C(c3ccccc3)C1(C#N)C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 A05 compound treatment 0.04 0.0617 0.15 0.182 0.193 0.53 0.269 0.28915785764623 0.595703546930927 0.7331 0.9053 1640292 TimTec1_000005 CC1C2CC(C(C2=O)S(=O)(=O)N3CCOCC3)C1(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 A06 compound treatment 0.158 0.18 0.42 0.263 0.274 0.75 0.167 0.18715785764623 0.385570015435153 0.9006 0.9534 1432692 TimTec1_000006 CC(=C)C[N+](C)(C)Cc1c(C)ccc2ccccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 A07 compound treatment 0.042 0.0637 0.15 0.045 0.0555 0.15 0.667 0.68715785764623 1.41563634629679 0.9919 0.6928 3209477 TimTec1_000007 O=C1N(CSc2nc3ccccc3s2)C(=O)c4ccccc14 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 A08 compound treatment 0.565 0.587 1.38 0.227 0.238 0.65 0.464 0.48415785764623 0.997429415966965 1.7495 0.9594 1665724 TimTec1_000008 CC1(C)CC(=C(C(C2C(=O)CC(C)(C)CC2=O)c3ccccc3)C(=O)C1)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 A09 compound treatment 0.25 0.272 0.64 0.238 0.249 0.68 0.114 0.13415785764623 0.276382984363819 0.9228 0.9462 1568897 TimTec1_000009 CCOC(=O)c1ccc(NC(=O)NC2OC(CO)C(O)C(O)C2O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 A10 compound treatment 0.143 0.165 0.39 0.095 0.106 0.29 0.032 0.0521578576462297 0.107452106102511 0.4531 0.9141 3082080 TimTec1_000010 Cc1cc[n+](Cc2ccccn2)c(N)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 A11 compound treatment 0.167 0.189 0.44 0.45 0.461 1.27 0.71 0.73015785764623 1.50422205075089 1.8553 0.9207 1782663 TimTec1_000011 CC1(C)CC(=O)C2=C(C1)Nc3ccccc3NC2/C=C/c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 A12 compound treatment 0.048 0.0697 0.16 0.043 0.0535 0.15 0.353 0.37315785764623 0.768754690515682 0.6234 0.7796 3082082 TimTec1_000012 CCCC1CCCCCC1NC(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 A13 compound treatment 0.265 0.287 0.67 0.077 0.0875 0.24 0.865 0.88515785764623 1.823542613318 1.581 0.807 3508726 TimTec1_000013 CCC(=O)NC1CC(CC=C1C)C(C)(C)NC(=O)CC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 A14 compound treatment 0.72 0.742 1.74 0.464 0.475 1.3 0.6 0.62015785764623 1.27760745796133 2.4978 0.9891 3209587 TimTec1_000014 OC(=O)CCC(=O)N=S(c1ccccc1)c2ccccc2.Oc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 A15 compound treatment 0.44 0.462 1.09 0.545 0.556 1.53 0.5 0.52015785764623 1.071594191789 2.127 0.9855 1459520 TimTec1_000015 COc1ccccc1c2nnc(N)[nH]2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 A16 compound treatment 0.192 0.214 0.5 0.227 0.238 0.65 -0.033 -0.0128421423537703 -0.026456516909502 0.6518 0.7907 3082084 TimTec1_000016 Cc1[nH]c2ccccc2c1Sc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 A17 compound treatment 0.2 0.222 0.52 0.238 0.249 0.68 -0.069 -0.0488421423537703 -0.10062129273154 0.6372 0.7366 1172294 TimTec1_000017 Cc1cc(C)c(NC(=O)CCNC2CCCCC2)c(C)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 A18 compound treatment 0.65 0.672 1.58 0.13 0.141 0.39 0.444 0.46415785764623 0.9562267627325 1.6873 0.8943 1183562 TimTec1_000018 CCOC(=O)c1c(CN2CCOCC2)n(c3ccccc3)c4ccc(O)cc14 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 A19 compound treatment -0.083 -0.0613 -0.14 -0.286 -0.275 -0.76 -0.172 -0.15184214235377 -0.312814956889037 -0.7009 -0.8429 1230606 TimTec1_000019 CCN1CCN(CC1)c2ccc(NC(=O)c3cccc(Br)c3)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 A20 compound treatment 0.217 0.239 0.56 0.043 0.0535 0.15 0.0 0.0201578576462297 0.0415278609273661 0.4331 0.7443 1045901 TimTec1_000020 COC(=O)c1cc2ccccc2[nH]1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 A21 compound treatment 0.2 0.222 0.52 0.182 0.193 0.53 0.333 0.35315785764623 0.727552037281216 1.0266 0.9873 3209588 TimTec1_000021 CSc1ccc(/C=N/n2nnnc2Nc3ccccc3)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 A22 compound treatment 0.455 0.477 1.12 0.429 0.44 1.21 0.931 0.95115785764623 1.95951136899173 2.476 0.967 3082088 TimTec1_000022 OC(=O)CSc1c([nH]c2ccccc12)c3cccs3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 A23 mock treatment -0.031 -0.00935 -0.02 -0.074 -0.0635 -0.17 0.037 0.0571578576462297 0.117752769411127 -0.0454 -0.2145 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 A24 mock treatment -0.136 -0.114 -0.27 0.043 0.0535 0.15 -0.049 -0.0288421423537703 -0.0594186394970744 -0.1047 -0.3351 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 B01 compound treatment 1.222 1.24 2.64 0.565 0.576 1.58 0.875 0.89515785764623 1.84414393993523 3.5048 0.9759 1462495 TimTec1_000023 CSc1c(CC(=O)Nc2ccccc2)n(C)c3ccccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 B02 compound treatment -0.213 -0.191 -0.45 -0.042 -0.0315 -0.09 -0.233 -0.21284214235377 -0.438483049254157 -0.5629 -0.8875 3209589 TimTec1_000024 Nc1c(sc2nc(N)c(C#N)cc12)C(=O)Nc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 B03 compound treatment 0.308 0.33 0.78 0.542 0.553 1.52 0.5 0.52015785764623 1.071594191789 1.943 0.9649 1291339 TimTec1_000025 CCOC(=O)c1c(CN2CCOCC2)n(C)c3ccc(O)cc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 B04 compound treatment 0.097 0.119 0.28 0.0 0.0105 0.03 0.167 0.18715785764623 0.385570015435153 0.4005 0.8398 1292419 TimTec1_000026 O=C(Oc1ccc(OC(=O)c2ccco2)cc1)c3ccco3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 B05 compound treatment 0.13 0.152 0.36 -0.045 -0.0345 -0.09 0.0 0.0201578576462297 0.0415278609273661 0.1753 0.4719 1346277 TimTec1_000027 O=C(N1CCCCC1)c2ccc(cc2)C(=O)N3CCCCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 B06 compound treatment 0.4 0.422 0.99 0.409 0.42 1.15 0.32 0.34015785764623 0.700770312678814 1.6428 0.9811 1037513 TimTec1_000028 O=C1N(C(=O)c2ccccc12)c3nccs3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 B07 compound treatment 0.182 0.204 0.48 0.0 0.0105 0.03 0.0 0.0201578576462297 0.0415278609273661 0.3173 0.6586 3209590 TimTec1_000029 Cc1ccc(s1)C(=O)c2cccs2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 B08 compound treatment 0.087 0.109 0.26 -0.045 -0.0345 -0.09 -0.129 -0.10884214235377 -0.224229252434936 -0.0365 -0.1035 1598558 TimTec1_000030 O=C(Nc1ccccc1)C(=S)Nc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 B09 compound treatment -0.231 -0.209 -0.49 -0.043 -0.0325 -0.09 -0.147 -0.12684214235377 -0.261311640345955 -0.4867 -0.862 1166367 TimTec1_000031 CCOC(=O)c1c(CN2CCCCC2)n(c3ccccc3)c4cc(Br)c(OC)cc14 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 B10 compound treatment 0.5 0.522 1.23 0.474 0.485 1.33 0.8 0.82015785764623 1.68963399030599 2.4527 0.9904 3081103 TimTec1_000032 C/C(=N\C1CC1)/c2c(C)[nH]n(c3nc4ccccc4s3)c2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 B11 compound treatment 0.857 0.879 2.07 0.769 0.78 2.14 1.0 1.02015785764623 2.10166052265064 3.6435 0.9999 1692568 TimTec1_000033 Fc1ccc(cc1)C(=O)CCCN2CCNCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 B12 compound treatment 0.346 0.368 0.86 0.19 0.201 0.55 0.081 0.10115785764623 0.208398606526951 0.9378 0.8962 3209591 TimTec1_000034 CCN1C(=O)/C(=C\2/C=Cc3ccccc3N2CC)/N(C)C1=S 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 B13 compound treatment 0.361 0.383 0.9 0.545 0.556 1.53 0.385 0.40515785764623 0.834678935690827 1.8829 0.9612 1611433 TimTec1_000035 CC(=O)Oc1ccc2occ(C(=O)c3ccc(Br)s3)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 B14 compound treatment 0.333 0.355 0.83 0.08 0.0905 0.25 0.25 0.27015785764623 0.556561026358185 0.9467 0.9161 1351179 TimTec1_000036 O=C(c1nnn(c1Nc2ccccc2)c3ccccc3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 B15 compound treatment 0.16 0.182 0.43 0.391 0.402 1.1 0.207 0.22715785764623 0.467975321904084 1.1539 0.9069 1357665 TimTec1_000037 OC(=O)c1cccc(CN2CCN(CC2)c3ccccc3)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 B16 compound treatment 0.194 0.216 0.51 0.125 0.136 0.37 -0.034 -0.0138421423537703 -0.0285166495712253 0.4915 0.7801 1209399 TimTec1_000038 O=C(NCCc1ccccc1)c2ccc(cc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 B17 compound treatment -0.042 -0.0203 -0.05 0.091 0.102 0.28 0.345 0.36515785764623 0.752273629221896 0.5678 0.7064 3209592 TimTec1_000039 CNC(=O)CSCc1ccc(Br)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 B18 compound treatment 0.579 0.601 1.41 0.8 0.811 2.23 0.032 0.0521578576462297 0.107452106102511 2.1637 0.8197 3209593 TimTec1_000040 O=C(Oc1nc2ccccc2s1)/C=C/c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 B19 compound treatment 0.476 0.498 1.17 0.182 0.193 0.53 0.111 0.13115785764623 0.27020258637865 1.1374 0.8664 1421610 TimTec1_000041 CN(C(=O)Oc1cccc(c1)C(=O)Nc2ccc(C)c(C)c2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 B20 compound treatment 0.545 0.567 1.33 0.348 0.359 0.99 0.091 0.11115785764623 0.228999933144184 1.4706 0.8789 3209594 TimTec1_000042 COC(=O)NC(Nc1cccc(c1)C(F)(F)F)C(=O)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 B21 compound treatment -0.75 -0.728 -1.71 -0.333 -0.322 -0.89 -0.714 -0.69384214235377 -1.42940685954305 -2.326 -0.9689 1920491 TimTec1_000043 COc1ccc2nc(NC(=N)N)nc(C)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 B22 compound treatment 0.227 0.249 0.58 0.103 0.114 0.31 0.531 0.55115785764623 1.13545830430242 1.1734 0.8924 1644751 TimTec1_000044 COc1ccc(cc1)C(=O)Oc2csc(=S)n2C(=O)c3ccc(OC)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 B23 mock treatment -0.333 -0.311 -0.73 0.0 0.0105 0.03 -0.239 -0.21884214235377 -0.450843845224497 -0.6664 -0.7744 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 B24 mock treatment -0.125 -0.103 -0.24 0.0 0.0105 0.03 -0.886 -0.86584214235377 -1.78374967735946 -1.1535 -0.6407 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 C01 compound treatment 0.581 0.603 1.42 0.172 0.183 0.5 0.296 0.31615785764623 0.651327128797455 1.4842 0.9056 1157703 TimTec1_000045 COc1ccc2C3CC(=Nc4ccccc4N3C(=O)c2c1OC)c5ccc(Br)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 C02 compound treatment 0.593 0.615 1.45 0.08 0.0905 0.25 0.385 0.40515785764623 0.834678935690827 1.4604 0.8651 3209595 TimTec1_000046 COC(=O)CC1=CC(C)(CC(=O)OC)C(C#N)(C#N)C(=C1C#N)N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 C03 compound treatment 0.04 0.0617 0.15 0.308 0.319 0.88 0.028 0.0481578576462297 0.0992115754556177 0.6464 0.724 1704164 TimTec1_000047 CCCCN(C1CC2CCC(C1)N2C)C(=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 C04 compound treatment 0.0 0.0217 0.05 0.08 0.0905 0.25 -0.031 -0.0108421423537703 -0.0223362515860555 0.1602 0.6282 1258841 TimTec1_000048 O=C1C(=C2CCCCC2C(c3ccco3)C1(C#N)C#N)C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 C05 compound treatment -0.077 -0.0553 -0.13 0.217 0.228 0.63 0.235 0.25515785764623 0.525659036432335 0.5893 0.7124 1916777 TimTec1_000049 CC1C/2CC(C(\C2=N\O)S(=O)(=O)N3CCOCC3)C1(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 C06 compound treatment -0.182 -0.16 -0.38 0.0 0.0105 0.03 0.071 0.0911578576462297 0.187797279909719 -0.0926 -0.2193 3209596 TimTec1_000050 COC1OC(COC(=O)C)C(OC(=O)C)C(C#N)(C#N)C1OC(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 C07 compound treatment -0.366 -0.344 -0.81 -0.19 -0.179 -0.49 0.5 0.52015785764623 1.071594191789 -0.1337 -0.0934 1250478 TimTec1_000051 OC(COc1ccc(Nc2ccccc2)cc1)COc3ccc(Nc4ccccc4)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 C08 compound treatment -0.071 -0.0493 -0.12 -0.13 -0.119 -0.33 -0.083 -0.0628421423537703 -0.129463149995666 -0.3313 -0.8918 1606069 TimTec1_000052 CC(C)C(C1C(=O)CC(C)(C)CC1=O)C2=C(O)CC(C)(C)CC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 C09 compound treatment 0.286 0.308 0.72 0.875 0.886 2.43 0.029 0.0491578576462297 0.101271708117341 1.8812 0.7404 3081440 TimTec1_000053 CCNC(=O)c1ccc(Cl)s1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 C10 compound treatment 0.517 0.539 1.27 0.407 0.418 1.15 0.611 0.63115785764623 1.30026891724029 2.1447 0.9986 3209597 TimTec1_000054 Cc1cc[n+](CCOc2ccc(N)cc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 C11 compound treatment 0.292 0.314 0.74 -0.087 -0.0765 -0.21 -0.025 -0.0048421423537703 -0.00997545561571581 0.299 0.3896 1677737 TimTec1_000055 CCCCC(=O)N1C(C)CC(Nc2ccccc2)c3ccccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 C12 compound treatment 0.133 0.155 0.36 0.08 0.0905 0.25 -0.111 -0.0908421423537703 -0.187146864523917 0.2456 0.513 3081441 TimTec1_000056 CCOC(=O)CCCc1ccc(/C=C/C(=O)O)s1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 C13 compound treatment 1.111 1.13 2.53 0.103 0.114 0.31 0.357 0.37715785764623 0.776995221162575 2.0894 0.784 3081442 TimTec1_000057 COC(=O)c1nsc(Cl)c1Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 C14 compound treatment -0.37 -0.348 -0.82 -0.261 -0.25 -0.69 -0.682 -0.66184214235377 -1.36348261436791 -1.6577 -0.9564 1003566 TimTec1_000058 S=C(Nc1ccccc1)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 C15 compound treatment 0.0 0.0217 0.05 0.115 0.126 0.34 0.118 0.13815785764623 0.284623515010712 0.3929 0.8729 1060631 TimTec1_000059 COC(=O)C1=NNC(C1)(c2ccccc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 C16 compound treatment 0.0 0.0217 0.05 0.083 0.0935 0.26 0.069 0.0891578576462297 0.183677014586272 0.2839 0.8871 3081443 TimTec1_000060 CN(C)/C=C(\C=[N+](C)C)/c1n[nH]cc1N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 C17 compound treatment -0.04 -0.0183 -0.04 -0.067 -0.0565 -0.16 0.056 0.0761578576462297 0.156895289983869 -0.0239 -0.1063 1149044 TimTec1_000061 Cc1cc(Cl)c(C(=O)N)c(C)n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 C18 compound treatment 0.059 0.0807 0.19 0.13 0.141 0.39 2.161 2.18115785764623 2.90331658582921 2.0087 0.6844 1602135 TimTec1_000062 CN1CCc2c(C1)c3cc(C)ccc3n2CCc4ccncc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 C19 compound treatment 0.111 0.133 0.31 0.045 0.0555 0.15 0.0 0.0201578576462297 0.0415278609273661 0.2923 0.8354 3081444 TimTec1_000063 CCN1CCN(CC1)c2ccc(NC(=O)/C=C/c3ccccc3)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 C20 compound treatment -0.182 -0.16 -0.38 0.038 0.0485 0.13 -0.035 -0.0148421423537703 -0.0305767822329486 -0.1584 -0.3948 1241763 TimTec1_000064 Oc1ccc2occ(C(=O)c3cccs3)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 C21 compound treatment 0.571 0.593 1.39 -0.375 -0.364 -1.0 0.184 0.20415785764623 0.420592270684449 0.4696 0.2657 3081445 TimTec1_000065 Nc1nnnn1/N=C\2/C(=O)Nc3ccc(Br)cc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 C22 compound treatment 0.5 0.522 1.23 0.56 0.571 1.57 0.771 0.79115785764623 1.62989014311601 2.5546 0.9929 1336111 TimTec1_000066 COC(=O)CCc1[nH]c2ccccc2c1Sc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 C23 mock treatment -0.033 -0.0113 -0.03 0.043 0.0535 0.15 -0.147 -0.12684214235377 -0.261311640345955 -0.0813 -0.2702 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 C24 mock treatment -0.161 -0.139 -0.33 0.16 0.171 0.47 -0.122 -0.10184214235377 -0.209808323802873 -0.0398 -0.0654 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 D01 compound treatment -0.121 -0.0993 -0.23 0.276 0.287 0.79 0.111 0.13115785764623 0.27020258637865 0.4756 0.5501 1420975 TimTec1_000067 CSc1c(CC(=O)Nc2ccc(C)cc2)[nH]c3ccccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 D02 compound treatment 0.5 0.522 1.23 0.435 0.446 1.22 0.167 0.18715785764623 0.385570015435153 1.6379 0.9224 3209598 TimTec1_000068 OC(=O)CCCC=C(c1ccccc1)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 D03 compound treatment 0.333 0.355 0.83 0.481 0.492 1.35 0.113 0.13315785764623 0.274322851702096 1.4199 0.8813 3209599 TimTec1_000069 Cc1[nH]c2ccccc2c1/C=N/CCc3ccncc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 D04 compound treatment 0.2 0.222 0.52 -0.048 -0.0375 -0.1 -0.069 -0.0488421423537703 -0.10062129273154 0.1835 0.3393 3081446 TimTec1_000070 Brc1ccc(OC(=O)c2ccco2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 D05 compound treatment 0.304 0.326 0.77 0.524 0.535 1.47 -0.036 -0.0158421423537703 -0.0326369148946718 1.2715 0.7674 3081447 TimTec1_000071 CCC(=O)n1c(SC)nc2ccccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 D06 compound treatment 0.346 0.368 0.86 -0.038 -0.0275 -0.08 0.323 0.34315785764623 0.706950710663984 0.8639 0.7717 3209600 TimTec1_000072 Nc1nc(SCC(=O)NC2CCCCC2)c(C#N)cc1C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 D07 compound treatment 0.0 0.0217 0.05 0.308 0.319 0.88 0.417 0.43715785764623 0.900603180865971 1.0547 0.8391 3081448 TimTec1_000073 CCCc1ccc(s1)/C(=N/O)/C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 D08 compound treatment 0.031 0.0527 0.12 0.583 0.594 1.63 0.195 0.21515785764623 0.443253729963405 1.269 0.7489 3209601 TimTec1_000074 CCOC(=O)CCSc1ccccn1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 D09 compound treatment 0.342 0.364 0.86 0.571 0.582 1.6 0.6 0.62015785764623 1.27760745796133 2.1541 0.9714 1380002 TimTec1_000075 CCOC(=O)c1c(CN(C)C)n(c2ccccc2)c3cc(Br)c(OC)cc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 D10 compound treatment 0.233 0.255 0.6 0.556 0.567 1.56 0.758 0.77815785764623 1.60310841851361 2.1702 0.9381 3081452 TimTec1_000076 CC1(C)CC(=O)C2=C(C1)Nc3ccccc3N(C2c4ccc(Cl)cc4Cl)C(=O)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 D11 compound treatment 0.444 0.466 1.1 0.444 0.455 1.25 0.333 0.35315785764623 0.727552037281216 1.7736 0.9779 1674072 TimTec1_000077 Cn1c(CC(=O)O)c(c2ccccc12)S(=O)(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 D12 compound treatment 0.622 0.644 1.51 0.25 0.261 0.72 0.4 0.42015785764623 0.865580925616676 1.7873 0.948 1452087 TimTec1_000078 CCSc1nnc-2c(OC(Nc3ccccc32)C(=O)c4ccccc4)n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 D13 compound treatment 0.8 0.822 1.93 1.125 1.14 2.94 0.417 0.43715785764623 0.900603180865971 3.3356 0.9176 1648799 TimTec1_000079 C(CN1CCN(CCSc2ccccc2)CC1)Sc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 D14 compound treatment 0.464 0.486 1.14 0.154 0.165 0.45 0.097 0.11715785764623 0.241360729114524 1.06 0.8465 1276972 TimTec1_000080 Clc1ccccc1CN(Cc2cccnc2)C(=S)NC(=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 D15 compound treatment 0.172 0.194 0.46 0.179 0.19 0.52 2.107 2.12715785764623 2.87820058527288 2.2254 0.7518 1186617 TimTec1_000081 Cc1c([nH]c2ccc(OCc3ccccc3)cc12)C(=O)N4CCOCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 D16 compound treatment 0.346 0.368 0.86 0.25 0.261 0.72 0.296 0.31615785764623 0.651327128797455 1.2887 0.9929 1357113 TimTec1_000082 CC1Oc2ccccc2OC1(O)c3ccc(Br)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 D17 compound treatment 0.333 0.355 0.83 0.136 0.147 0.4 0.037 0.0571578576462297 0.117752769411127 0.7822 0.8376 3081458 TimTec1_000083 Brc1ccccc1NCn2nc(oc2=S)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 D18 compound treatment 1.28 1.3 2.7 0.654 0.665 1.83 0.438 0.45815785764623 0.94386596676216 3.1586 0.9306 3209728 TimTec1_000084 Fc1ccccc1OC(=O)N2c3ccccc3Sc4ccccc24 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 D19 compound treatment 0.321 0.343 0.81 -0.111 -0.1 -0.28 0.111 0.13115785764623 0.27020258637865 0.462 0.5169 1270584 TimTec1_000085 Cc1ccc(cc1)S(=O)(=O)N2c3ccccc3C(C)(CC2(C)C)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 D20 compound treatment 0.344 0.366 0.86 0.074 0.0845 0.23 -0.262 -0.24184214235377 -0.498226896444132 0.3431 0.3361 3081461 TimTec1_000086 FC(F)(F)c1cccc(c1)c2ccc(/C=N\C3CCS(=O)(=O)C3)o2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 D21 compound treatment -0.226 -0.204 -0.48 0.067 0.0775 0.21 -0.108 -0.0878421423537703 -0.180966466538748 -0.259 -0.4658 1450123 TimTec1_000087 CCOC(=O)c1c(C)n(c2cccc(C)c2)c3ccc(O)cc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 D22 compound treatment 0.75 0.772 1.82 0.125 0.136 0.37 0.857 0.87715785764623 1.80706155202421 2.3064 0.8911 3209729 TimTec1_000088 Cc1cccc(c1)C2Sc3ccccc3N=C4C2C(=O)c5ccccc45 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 D23 mock treatment -0.094 -0.0723 -0.17 -0.267 -0.256 -0.7 -0.079 -0.0588421423537703 -0.121222619348773 -0.5751 -0.7824 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 D24 mock treatment 0.023 0.0447 0.11 0.028 0.0385 0.11 -0.02 1.57857646229699E-4 3.25207692900561E-4 0.122 0.8177 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 E01 compound treatment 0.844 0.866 2.04 0.292 0.303 0.83 0.091 0.11115785764623 0.228999933144184 1.7879 0.8085 3209730 TimTec1_000089 CSc1ccccc1NC(=O)c2cc3NC4C(CCc5ccccc45)C(n3n2)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 E02 compound treatment 0.52 0.542 1.27 0.304 0.315 0.86 -0.068 -0.0478421423537703 -0.0985611600698166 1.1778 0.7634 3081503 TimTec1_000090 Nc1c(C#N)c(cc(c1C#N)c2ccccc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 E03 compound treatment 0.083 0.105 0.25 0.348 0.359 0.99 0.423 0.44315785764623 0.912963976836311 1.238 0.9066 3081507 TimTec1_000091 Cc1c(Br)c(nn1CC(=O)N2CCOCC2)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 E04 compound treatment 0.074 0.0957 0.23 0.045 0.0555 0.15 0.154 0.17415785764623 0.35878829083275 0.4252 0.9445 1912602 TimTec1_000092 Brc1cccc(c1)C2C3CCCCC3=C(C#N)C(=O)C2(C#N)C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 E05 compound treatment -0.043 -0.0213 -0.05 -0.048 -0.0375 -0.1 -0.062 -0.0418421423537703 -0.086200364099477 -0.1382 -0.9641 3209731 TimTec1_000093 C[N+](C)(C)CC1CCCC1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 E06 compound treatment 0.409 0.431 1.01 0.3 0.311 0.85 0.407 0.42715785764623 0.880001854248739 1.5856 0.9971 3081510 TimTec1_000094 [N-]=[N+]=NCc1noc(n1)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 E07 compound treatment 0.042 0.0637 0.15 0.095 0.106 0.29 -0.31 -0.28984214235377 -0.597113264206849 -0.0909 -0.1335 1182023 TimTec1_000095 CCCN(C#N)c1nc(NC(C)C)nc(NC(C)C)n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 E08 compound treatment 0.065 0.0867 0.2 0.304 0.315 0.86 0.2 0.22015785764623 0.453554393272021 0.8785 0.8811 3081512 TimTec1_000096 O=C(NCC[n+]1ccc2ccccc2c1)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 E09 compound treatment 0.25 0.272 0.64 0.227 0.238 0.65 0.235 0.25515785764623 0.525659036432335 1.0493 0.9956 1029436 TimTec1_000097 OC(=O)CCC(=O)Oc1ccccc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 E10 compound treatment 0.792 0.814 1.91 0.476 0.487 1.34 0.867 0.88715785764623 1.82766287864145 2.9322 0.9889 3209732 TimTec1_000098 Nc1ccc(OCC(O)C[n+]2ccccc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 E11 compound treatment -0.478 -0.456 -1.07 -0.667 -0.656 -1.8 -1.167 -1.14684214235377 -2.3626469553037 -3.0253 -0.9572 3081515 TimTec1_000099 O=C(Nc1cccc(NC(=O)/C=C/c2ccco2)n1)/C=C/c3ccco3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 E12 compound treatment -0.04 -0.0183 -0.04 0.042 0.0525 0.14 -0.618 -0.59784214235377 -1.23163412401762 -0.6526 -0.526 1009007 TimTec1_000100 CCCC(=O)NCc1ccccc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 E13 compound treatment -0.273 -0.251 -0.59 -0.087 -0.0765 -0.21 -0.094 -0.0738421423537703 -0.152124609274622 -0.5505 -0.8526 1705451 TimTec1_000101 CC1C2COCC2CC(C1O)N(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 E14 compound treatment 0.0 0.0217 0.05 0.208 0.219 0.6 -0.132 -0.11184214235377 -0.230409650420106 0.2431 0.3768 1074947 TimTec1_000102 Cc1ccc[n+](Cc2ccccc2)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 E15 compound treatment -1.04 -1.02 -2.4 -0.727 -0.716 -1.97 -0.593 -0.57284214235377 -1.18013080747454 -3.201 -0.9648 1394494 TimTec1_000103 Nc1ccc(c2nc3cc(Cl)ccc3o2)c(O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 E16 compound treatment 0.346 0.368 0.86 0.182 0.193 0.53 0.385 0.40515785764623 0.834678935690827 1.2867 0.9798 3209733 TimTec1_000104 CN(C)/C=C(\C=[N+](C)C)/c1cc([nH]n1)\C(=C/N(C)C)\C=[N+](C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 E17 compound treatment -0.185 -0.163 -0.38 -0.19 -0.179 -0.49 -0.281 -0.26084214235377 -0.537369417016874 -0.8168 -0.9908 3081522 TimTec1_000105 Oc1ccc(Cl)cc1/N=C/c2ccc(o2)c3ccc(Br)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 E18 compound treatment 0.048 0.0697 0.16 0.19 0.201 0.55 0.038 0.0581578576462297 0.11981290207285 0.4819 0.8207 1633318 TimTec1_000106 Oc1ccc2occ(C(=O)c3ccc(Oc4ccccc4)cc3)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 E19 compound treatment 0.182 0.204 0.48 -0.167 -0.156 -0.43 -0.462 -0.44184214235377 -0.910253428788787 -0.4971 -0.4459 1221609 TimTec1_000107 CCOC(=O)C1(COC(=O)C1)c2csc(N)n2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 E20 compound treatment 0.227 0.249 0.58 0.182 0.193 0.53 0.125 0.14515785764623 0.299044443642775 0.8158 0.9672 1365512 TimTec1_000108 CSc1c(CC(=O)NCCc2ccccc2)n(C)c3ccccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 E21 compound treatment 0.095 0.117 0.27 0.0 0.0105 0.03 0.107 0.12715785764623 0.261962055731756 0.3264 0.8579 3081562 TimTec1_000109 Cc1c(/C=N/c2cccc3nsnc23)c(O)n4c5ccccc5nc4c1C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 E22 compound treatment 0.308 0.33 0.78 0.591 0.602 1.65 0.258 0.27815785764623 0.573042087651971 1.7329 0.9056 1408177 TimTec1_000110 O=C(CCN1CCCCC1)c2cc3ccccc3o2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 E23 mock treatment 0.304 0.326 0.77 0.095 0.106 0.29 0.167 0.18715785764623 0.385570015435153 0.8323 0.9194 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 E24 mock treatment 0.0 0.0217 0.05 -0.042 -0.0315 -0.09 -0.189 -0.16884214235377 -0.347837212138333 -0.2213 -0.6113 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 F01 compound treatment 0.0 0.0217 0.05 0.0 0.0105 0.03 0.0 0.0201578576462297 0.0415278609273661 0.0701 0.9762 1212077 TimTec1_000111 CCOC(=O)c1cc2ccccc2nc1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 F02 compound treatment -0.04 -0.0183 -0.04 -0.083 -0.0725 -0.2 0.067 0.0871578576462297 0.179556749262825 -0.0362 -0.1333 3209734 TimTec1_000112 C=CCNC(=O)CC1CCCCC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 F03 compound treatment 0.0 0.0217 0.05 -0.042 -0.0315 -0.09 -0.207 -0.18684214235377 -0.384919600049352 -0.2427 -0.6102 3209735 TimTec1_000113 COc1ccc(O)c(c1)c2c[nH]c(=S)nc2c3cc(OC)ccc3OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 F04 compound treatment 0.033 0.0547 0.13 0.174 0.185 0.51 0.355 0.37515785764623 0.772874955839128 0.8132 0.8714 1743325 TimTec1_000114 COc1ccc2nc3-c4cccc5cccc(-c3nc2c1)c45 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 F05 compound treatment 0.25 0.272 0.64 0.087 0.0975 0.27 0.074 0.0941578576462297 0.193977677894888 0.6357 0.8834 2104259 TimTec1_000115 Brc1cccc(c1)c2n[nH]c(=O)[nH]2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 F06 compound treatment 0.143 0.165 0.39 0.455 0.466 1.28 0.286 0.30615785764623 0.630725802180222 1.3263 0.8974 1644388 TimTec1_000116 O=S(=O)(CCc1ccncc1)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 F07 compound treatment 0.591 0.613 1.44 0.524 0.535 1.47 0.516 0.53615785764623 1.10455631437658 2.3178 0.9924 1066566 TimTec1_000117 Cc1ccc(cc1)S(=O)(=O)N2CCC(=O)c3ccccc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 F08 compound treatment 0.476 0.498 1.17 0.087 0.0975 0.27 0.054 0.0741578576462297 0.152775024660423 0.9189 0.759 1595822 TimTec1_000118 Nc1ccc(cc1)C(=O)NCC2CCCN3CCCCC23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 F09 compound treatment 0.0 0.0217 0.05 -0.391 -0.38 -1.05 -0.026 -0.0058421423537703 -0.0120355882774391 -0.5811 -0.5552 3209736 TimTec1_000119 CN(C)Cc1c(C#N)c2ccccc2n1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 F10 compound treatment 0.095 0.117 0.27 0.0 0.0105 0.03 0.392 0.41215785764623 0.84909986432289 0.6654 0.7453 3081571 TimTec1_000120 Cc1c(O)n(nc1/C=N/n2cnnc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 F11 compound treatment -0.25 -0.228 -0.54 0.35 0.361 0.99 -0.341 -0.32084214235377 -0.660977376720271 -0.1198 -0.0917 3209737 TimTec1_000121 Oc1ccc(cc1)n2cccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 F12 compound treatment 0.48 0.502 1.18 0.45 0.461 1.27 1.079 1.09915785764623 2.18180426271249 2.6716 0.9594 1378112 TimTec1_000122 CC(C)(C)C(=O)c1sc2nc3CCCc3c(c4cccs4)c2c1N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 F13 compound treatment 2.875 2.9 3.63 0.625 0.636 1.75 1.0 1.02015785764623 2.10166052265064 4.3165 0.9503 1389415 TimTec1_000123 Clc1cccc(OCCN2CCOCC2)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 F14 compound treatment 0.083 0.105 0.25 -0.042 -0.0315 -0.09 0.069 0.0891578576462297 0.183677014586272 0.1983 0.6214 3209738 TimTec1_000124 COc1ccc(C/N=C/C2C(=O)N(N=C2C(F)(F)F)c3nc4ccccc4s3)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 F15 compound treatment -0.08 -0.0583 -0.14 -0.042 -0.0315 -0.09 0.321 0.34115785764623 0.702830445340537 0.2766 0.3835 1562364 TimTec1_000125 CN1CCN(CCOc2ccccc2)CC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 F16 compound treatment 0.074 0.0957 0.23 0.125 0.136 0.37 0.31 0.33015785764623 0.680168986061581 0.7376 0.9135 1380422 TimTec1_000126 Brc1ccccc1OCc2nc3ccccc3[nH]2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 F17 compound treatment 0.217 0.239 0.56 0.043 0.0535 0.15 0.172 0.19215785764623 0.395870678743769 0.6376 0.9076 1337811 TimTec1_000127 COc1ccc(NC(=O)c2ccc3nc(C)c(C)nc3c2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 F18 compound treatment 12.303 12.3 4.78 13.481 13.5 5.64 8.371 8.39115785764623 3.97905987408724 8.3133 0.9902 3209739 TimTec1_000128 O=C(/C=C/C(=O)c1ccccc1)N2c3ccccc3Sc4ccccc24 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 F19 compound treatment 0.429 0.451 1.06 0.2 0.211 0.58 0.028 0.0481578576462297 0.0992115754556177 1.0034 0.828 1683844 TimTec1_000129 CC1(C)CC(C)(c2ccccc2)c3cc(SC#N)ccc3N1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 F20 compound treatment 0.682 0.704 1.66 0.13 0.141 0.39 0.077 0.0971578576462297 0.200158075880058 1.2942 0.7562 1442200 TimTec1_000130 CC1CCN(CC(O)COc2c(F)cc(Br)cc2F)CC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 F21 compound treatment 0.417 0.439 1.03 -0.045 -0.0345 -0.09 -0.171 -0.15084214235377 -0.310754824227314 0.3617 0.3343 1404864 TimTec1_000131 OCCN(CCO)Cc1c(O)ccc2occ(C(=O)c3cccs3)c12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 F22 compound treatment 0.375 0.397 0.93 0.261 0.272 0.75 0.167 0.18715785764623 0.385570015435153 1.1921 0.9496 1413355 TimTec1_000132 CSC1=NC2(CCCCC2)NC3=C1CCCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 F23 mock treatment 0.095 0.117 0.27 0.2 0.211 0.58 0.105 0.12515785764623 0.25784179040831 0.6413 0.9291 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 F24 mock treatment -0.16 -0.138 -0.33 -0.19 -0.179 -0.49 -0.026 -0.0058421423537703 -0.0120355882774391 -0.4795 -0.8115 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 G01 compound treatment 0.762 0.784 1.84 0.462 0.473 1.3 0.8 0.82015785764623 1.68963399030599 2.7895 0.99 1746897 TimTec1_000133 CC1Cc2ccccc2N1C(=O)c3cccc(n3)C(=O)N4C(C)Cc5ccccc45 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 G02 compound treatment 0.385 0.407 0.96 0.478 0.489 1.34 0.5 0.52015785764623 1.071594191789 1.946 0.9898 1210571 TimTec1_000134 CCOC(=O)C1(C#N)C(C=C(C(=C1N)C#N)c2ccccc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 G03 compound treatment 0.12 0.142 0.33 0.32 0.331 0.91 0.366 0.38615785764623 0.795536415118084 1.1761 0.939 1738871 TimTec1_000135 O=C(C1CC1(c2ccccc2)c3ccccc3)N4CCCCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 G04 compound treatment 0.292 0.314 0.74 0.167 0.178 0.49 -0.118 -0.0978421423537703 -0.20156779315598 0.5913 0.6518 1495985 TimTec1_000136 CC(C)Cc1cc(c(C#N)c(N)n1)c2cccc(Br)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 G05 compound treatment 0.348 0.37 0.87 0.458 0.469 1.29 0.357 0.37715785764623 0.776995221162575 1.694 0.9752 1728047 TimTec1_000137 CC(C)(C)c1cc(CCC(=O)NCCN)cc(c1O)C(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 G06 compound treatment -1.581 -1.56 -3.67 -0.478 -0.467 -1.28 -0.062 -0.0418421423537703 -0.086200364099477 -2.9092 -0.7483 1006115 TimTec1_000138 CCN(CC)C1CCCCC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 G07 compound treatment 0.368 0.39 0.92 0.227 0.238 0.65 -0.033 -0.0128421423537703 -0.026456516909502 0.8908 0.7914 1442213 TimTec1_000139 CN(C)c1nc(Cl)nc(n1)N(CN2C(=O)c3ccccc3C2=O)C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 G08 compound treatment 0.531 0.553 1.3 0.379 0.39 1.07 0.556 0.57615785764623 1.18696162084551 2.0539 0.9969 1391498 TimTec1_000140 Cc1nc2n(C)c(=O)n(C)c(=O)c2cc1C(=O)NN 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 G09 compound treatment 0.121 0.143 0.34 0.563 0.574 1.58 0.348 0.36815785764623 0.758454027207065 1.5415 0.8656 1225682 TimTec1_000141 CC(C)Nc1nc(NC(C)C)nc(n1)N(C)C(=O)N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 G10 compound treatment 1.154 1.18 2.58 1.154 1.16 2.98 0.974 0.99415785764623 2.04809707344584 4.3903 0.9889 1485808 TimTec1_000142 Cc1cccc(C[N+](C)(C)CCC(=O)c2ccccc2)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 G11 compound treatment 0.4 0.422 0.99 0.32 0.331 0.91 0.472 0.49215785764623 1.01391047726075 1.6824 0.9989 1186157 TimTec1_000143 CC12CCCCC2=NC(N1O)c3ccccc3O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 G12 compound treatment 0.438 0.46 1.08 0.333 0.344 0.94 0.34 0.36015785764623 0.741972965913279 1.5977 0.9888 1025931 TimTec1_000144 Cc1ccc(cc1)S(=O)(=O)NCc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 G13 compound treatment 0.841 0.863 2.03 0.179 0.19 0.52 0.444 0.46415785764623 0.9562267627325 2.0244 0.879 1323961 TimTec1_000145 S=C(CC(=S)N1CCOCC1)N2CCOCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 G14 compound treatment 0.231 0.253 0.59 0.375 0.386 1.06 0.386 0.40615785764623 0.83673906835255 1.4379 0.9748 3209861 TimTec1_000146 CC(=O)NC1CCCCc2sccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 G15 compound treatment 0.76 0.782 1.84 0.96 0.971 2.67 1.15 1.17015785764623 2.2492003345179 3.8999 0.9889 1288570 TimTec1_000147 CCCC(CCC)c1nc2ccncc2[nH]1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 G16 compound treatment 0.125 0.147 0.34 0.083 0.0935 0.26 0.0 0.0201578576462297 0.0415278609273661 0.3716 0.8597 3209862 TimTec1_000148 OC1=C(C2C3C(CCCC3=O)Oc4ccccc24)C(=O)CCC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 G17 compound treatment 0.125 0.147 0.34 0.0 0.0105 0.03 0.0 0.0201578576462297 0.0415278609273661 0.2399 0.688 3081632 TimTec1_000149 OC(=O)CCC/N=C(\c1ccc(Cl)cc1)/c2cc(F)ccc2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 G18 compound treatment -0.138 -0.116 -0.27 0.0 0.0105 0.03 0.194 0.21415785764623 0.441193597301681 0.1134 0.2181 1713094 TimTec1_000150 CN(C)Cc1c(O)ccc2occ(C(=O)c3cccc(Br)c3)c12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 G19 compound treatment 1.029 1.05 2.44 0.708 0.719 1.97 0.719 0.73915785764623 1.5227632447064 3.4265 0.9826 3081667 TimTec1_000151 CCCC1CC(C)(OC1=O)C(=O)C[n+]2cccc(c2)C(=O)N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 G20 compound treatment 0.387 0.409 0.96 0.292 0.303 0.83 0.333 0.35315785764623 0.727552037281216 1.455 0.9936 1405391 TimTec1_000152 COc1ccc(OC)c(c1)C(=O)c2coc3ccc(O)cc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 G21 compound treatment 0.438 0.46 1.08 0.676 0.687 1.89 0.523 0.54315785764623 1.11897724300864 2.3595 0.9649 3081670 TimTec1_000153 CC(C)C1(CN2CC/3CN(C1)CC2)\C3=N/N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 G22 compound treatment 0.444 0.466 1.1 0.083 0.0935 0.26 0.121 0.14115785764623 0.290803912995882 0.9487 0.8164 1185154 TimTec1_000154 CCOC(=O)Cn1c(C)c(Sc2ccccc2)c3ccccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 G23 mock treatment -0.148 -0.126 -0.3 -0.13 -0.119 -0.33 -0.026 -0.0058421423537703 -0.0120355882774391 -0.3681 -0.8309 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 G24 mock treatment 0.306 0.328 0.77 -0.2 -0.189 -0.52 0.116 0.13615785764623 0.280503249687266 0.3064 0.3154 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 H01 compound treatment 0.206 0.228 0.54 0.655 0.666 1.83 0.289 0.30915785764623 0.636906200165392 1.7327 0.8624 1114526 TimTec1_000155 NC(=O)c1ccccc1C(=O)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 H02 compound treatment 0.192 0.214 0.5 0.357 0.368 1.01 0.162 0.18215785764623 0.375269352126537 1.0899 0.9168 3209863 TimTec1_000156 CC(C)c1ccc(cc1)C(C)(C)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 H03 compound treatment 0.519 0.541 1.27 0.64 0.651 1.79 0.355 0.37515785764623 0.772874955839128 2.2126 0.9512 1440514 TimTec1_000157 COc1ccccc1OCCN2CCN(CC2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 H04 compound treatment 0.16 0.182 0.43 0.538 0.549 1.51 0.222 0.24215785764623 0.498877311829933 1.405 0.8545 3081674 TimTec1_000158 Cc1c(/C=C/c2ccc(Cl)cc2Cl)c(=O)n(c3ccccc3)n1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 H05 compound treatment 0.0 0.0217 0.05 0.0 0.0105 0.03 0.0 0.0201578576462297 0.0415278609273661 0.0701 0.9762 3209864 TimTec1_000159 COc1ccc(Br)c2OCCOc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 H06 compound treatment 1.13 1.15 2.55 0.833 0.844 2.32 0.781 0.80115785764623 1.65049146973324 3.7636 0.9849 3209865 TimTec1_000160 COc1ccc(NC(=O)CC(=O)CSc2ccccc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 H07 compound treatment 0.407 0.429 1.01 0.217 0.228 0.63 0.324 0.34415785764623 0.709010843325707 1.3525 0.9785 1282382 TimTec1_000161 CN1CCN(Cc2c(C#N)c3ccccc3n2C)CC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 H08 compound treatment 0.444 0.466 1.1 0.237 0.248 0.68 0.455 0.47515785764623 0.978888222011456 1.5903 0.9823 1156260 TimTec1_000162 O=C(CSc1nc2ccccc2o1)Nc3ccccn3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 H09 compound treatment 0.2 0.222 0.52 0.571 0.582 1.6 1.656 1.67615785764623 2.63302241721834 2.7438 0.8784 1296268 TimTec1_000163 Cn1c(CN2CCOCC2)c(C#N)c3ccccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 H10 compound treatment 0.903 0.925 2.18 1.409 1.42 3.26 1.303 1.32315785764623 2.38143247088862 4.5154 0.984 1566355 TimTec1_000164 C1CCC(CC1)Nc2c(nnn2C3CCCCC3)c4ccn[nH]4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 H11 compound treatment 0.276 0.298 0.7 0.345 0.356 0.98 0.146 0.16615785764623 0.342307229538964 1.1659 0.9329 3081679 TimTec1_000165 CNC(=O)CCc1cc2ccccc2[nH]1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 H12 compound treatment 0.304 0.326 0.77 0.389 0.4 1.1 0.056 0.0761578576462297 0.156895289983869 1.1667 0.8656 1429944 TimTec1_000166 NC(=S)c1cnc2ccccn2c1=N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 H13 compound treatment 0.343 0.365 0.86 0.806 0.817 2.24 0.279 0.29915785764623 0.61630487354816 2.1465 0.8656 1210033 TimTec1_000167 O=C(CCN1CCN(CC1)c2ccccc2)Nc3nccs3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 H14 compound treatment 0.481 0.503 1.18 0.192 0.203 0.56 -0.026 -0.0058421423537703 -0.0120355882774391 0.9971 0.7629 3209866 TimTec1_000168 FC(F)(F)c1[nH]n(c2nc3ccccc3s2)c(=O)c1/C=N/CCN4CCOCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 H15 compound treatment 0.08 0.102 0.24 0.48 0.491 1.35 -0.055 -0.0348421423537703 -0.071779435467414 0.8748 0.6382 3081684 TimTec1_000169 COc1ccc(/C=N/c2oc(C)c(C)c2C#N)c(OC)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 H16 compound treatment -0.304 -0.282 -0.66 -0.389 -0.378 -1.04 -0.458 -0.43784214235377 -0.902012898141894 -1.5046 -0.9844 3209867 TimTec1_000170 C[n+]1c(COc2ccccc2O)sc3ccccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 H17 compound treatment 0.043 0.0647 0.15 0.077 0.0875 0.24 -0.034 -0.0138421423537703 -0.0285166495712253 0.2102 0.735 1912978 TimTec1_000171 CC(=O)N1c2ccccc2C(C)(CC1(C)C)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 H18 compound treatment 0.167 0.189 0.44 0.13 0.141 0.39 -0.104 -0.0838421423537703 -0.172725935891855 0.3795 0.6189 3081687 TimTec1_000172 Cn1ccnc1C(=O)Oc2ccccc2F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 H19 compound treatment 0.192 0.214 0.5 0.083 0.0935 0.26 0.281 0.30115785764623 0.620425138871606 0.7968 0.9499 1280653 TimTec1_000173 CC1=CC(C)(C)N(c2ccccc12)S(=O)(=O)c3ccc(C)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 H20 compound treatment 0.138 0.16 0.38 0.069 0.0795 0.22 0.139 0.15915785764623 0.327886300906901 0.5323 0.9779 3209868 TimTec1_000174 O=c1[nH]c2ccc(/N=C/c3ccc4OCOc4c3)cc2[nH]1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 H21 compound treatment 0.231 0.253 0.59 0.25 0.261 0.72 0.394 0.41415785764623 0.853220129646336 1.2491 0.9894 3081729 TimTec1_000175 Nc1no[n+]([O-])c1c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 H22 compound treatment 0.731 0.753 1.77 1.9 1.91 3.68 0.778 0.79815785764623 1.64431107174807 4.0972 0.9304 3081731 TimTec1_000176 CCOc1ccc2S/C(=C/NC(C)CC)/C(=O)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 H23 mock treatment -0.067 -0.0453 -0.11 -0.148 -0.137 -0.38 -0.326 -0.30584214235377 -0.630075386794422 -0.6434 -0.8668 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 H24 mock treatment 0.0 0.0217 0.05 -0.182 -0.171 -0.47 -0.02 1.57857646229699E-4 3.25207692900561E-4 -0.2424 -0.5115 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 I01 compound treatment 0.059 0.0807 0.19 -0.083 -0.0725 -0.2 0.1 0.12015785764623 0.247541127099694 0.1375 0.3717 1160113 TimTec1_000177 Cc1ccccc1OCC(=O)Nc2ccc3nn(nc3c2)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 I02 compound treatment 0.308 0.33 0.78 0.435 0.446 1.22 0.379 0.39915785764623 0.822318139720487 1.6293 0.9778 1912584 TimTec1_000178 Nc1nc(cc(c1C#N)c2ccccc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 I03 compound treatment -0.086 -0.0643 -0.15 0.048 0.0585 0.16 -0.308 -0.28784214235377 -0.592992998883403 -0.3369 -0.5324 3081734 TimTec1_000179 COC(=O)CCC(=O)Nc1nccs1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 I04 compound treatment 0.458 0.48 1.13 0.143 0.154 0.42 0.429 0.44915785764623 0.925324772806651 1.4293 0.9409 1175548 TimTec1_000180 CC(=O)Nc1nc(cc(c1C#N)c2ccccc2)C3CC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 I05 compound treatment 0.56 0.582 1.37 0.0 0.0105 0.03 -0.194 -0.17384214235377 -0.358137875446949 0.6 0.4241 1060191 TimTec1_000181 S=C1N(CN2CCCCC2)CCN1CN3CCCCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 I06 compound treatment -0.19 -0.168 -0.4 -0.19 -0.179 -0.49 -0.121 -0.10084214235377 -0.20774819114115 -0.6333 -0.9513 3209869 TimTec1_000182 CC[N+](C)(CC)Cc1ccccc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 I07 compound treatment 0.348 0.37 0.87 0.129 0.14 0.38 0.538 0.55815785764623 1.14987923293449 1.3873 0.93 3209870 TimTec1_000183 Cc1cc(NN)nc(SCC(=O)NN)n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 I08 compound treatment -0.217 -0.195 -0.46 -0.083 -0.0725 -0.2 0.036 0.0561578576462297 0.115692636749404 -0.3135 -0.6098 1289525 TimTec1_000184 C[N+]1(CC(O)C[N+]2(C)CCCCC2)CCCCC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 I09 compound treatment -0.091 -0.0693 -0.16 0.095 0.106 0.29 -0.115 -0.0948421423537703 -0.195387395170811 -0.0396 -0.1025 1505713 TimTec1_000185 C1=C(N=C2C=Cc3nonc3C12)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 I10 compound treatment 0.318 0.34 0.8 0.091 0.102 0.28 0.903 0.92315785764623 1.90182765446348 1.7204 0.8265 1080215 TimTec1_000186 OP(=O)(Nc1ccccc1)Nc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 I11 compound treatment -0.409 -0.387 -0.91 -0.273 -0.262 -0.72 -0.633 -0.61284214235377 -1.26253611394347 -1.6714 -0.974 3209871 TimTec1_000187 Cc1c(Br)c(nn1CC(=O)N)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 I12 compound treatment 0.105 0.127 0.3 0.609 0.62 1.7 0.474 0.49415785764623 1.0180307425842 1.7426 0.8688 1668354 TimTec1_000188 O=C(N1CCCCC1)c2ccccc2C(=O)N3CCCCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 I13 compound treatment 0.029 0.0507 0.12 0.0 0.0105 0.03 0.133 0.15315785764623 0.315525504936562 0.2677 0.7908 1230919 TimTec1_000189 CN(C)CCNc1nc(no1)c2noc(NCCN(C)C)n2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 I14 compound treatment -0.24 -0.218 -0.51 -0.045 -0.0345 -0.09 -0.143 -0.12284214235377 -0.253071109699062 -0.4973 -0.8569 1641088 TimTec1_000190 C[N+]1(CC(O)CN2CCCC2=O)CCCCCC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 I15 compound treatment -0.25 -0.228 -0.54 0.2 0.211 0.58 -0.28 -0.25984214235377 -0.535309284355151 -0.2852 -0.299 1479834 TimTec1_000191 CC1(C)CC(CC(C)(C)N1)NC(=O)N2c3ccccc3CCc4ccccc24 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 I16 compound treatment -0.12 -0.0983 -0.23 -0.087 -0.0765 -0.21 0.5 0.52015785764623 1.071594191789 0.3638 0.3259 3209872 TimTec1_000192 CCOC(=O)C1(C#N)C(C#N)(C(=O)OCC)C1(C#N)C(=O)OCC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 I17 compound treatment -0.708 -0.686 -1.61 -0.8 -0.789 -2.17 -0.462 -0.44184214235377 -0.910253428788787 -2.7101 -0.9498 1350657 TimTec1_000193 COc1ccc2NC(C)(C)c3ssc(=S)c3-c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 I18 compound treatment 0.381 0.403 0.95 0.0 0.0105 0.03 0.433 0.45315785764623 0.933565303453544 1.1026 0.8289 1439817 TimTec1_000194 CC(=O)Oc1ccc2occ(C(=O)c3cc4ccccc4o3)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 I19 compound treatment 0.348 0.37 0.87 0.0 0.0105 0.03 0.067 0.0871578576462297 0.179556749262825 0.6225 0.7006 1619809 TimTec1_000195 Nc1nc(cc(c1C#N)c2ccccc2Cl)C3CC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 I20 compound treatment 0.32 0.342 0.8 -0.087 -0.0765 -0.21 -0.032 -0.0118421423537703 -0.0243963842477787 0.3287 0.3955 1402303 TimTec1_000196 CN(C)CCC(=O)c1coc2ccc(OC(=O)C)cc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 I21 compound treatment 0.364 0.386 0.91 0.19 0.201 0.55 0.031 0.0511578576462297 0.105391973440788 0.9028 0.8463 3209873 TimTec1_000197 C/C(=N\n1nnnc1Nc2ccccc2)/c3ccccc3Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 I22 compound treatment 0.583 0.605 1.42 0.524 0.535 1.47 1.103 1.12315785764623 2.20505330578096 2.9423 0.9784 1447918 TimTec1_000198 COC(=O)CCC(=O)c1cc2cc(Br)ccc2o1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 I23 mock treatment 0.13 0.152 0.36 -0.091 -0.0805 -0.22 0.0 0.0201578576462297 0.0415278609273661 0.1023 0.2426 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 I24 mock treatment 0.056 0.0777 0.18 -0.2 -0.189 -0.52 -0.634 -0.61384214235377 -1.26459624660519 -0.9252 -0.6706 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 J01 compound treatment 0.611 0.633 1.49 0.273 0.284 0.78 0.167 0.18715785764623 0.385570015435153 1.5317 0.8887 1078582 TimTec1_000199 NC(=O)c1ccc2ccccc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 J02 compound treatment 0.125 0.147 0.34 0.207 0.218 0.6 0.2 0.22015785764623 0.453554393272021 0.8062 0.9761 1032512 TimTec1_000200 O=C1N(CNc2ccccc2)C(=O)c3ccccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 J03 compound treatment 0.308 0.33 0.78 0.5 0.511 1.4 0.233 0.25315785764623 0.521538771108889 1.5588 0.9247 1725358 TimTec1_000201 Cc1ccc(cc1)S(=O)(=O)CCN2CCN(CC2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 J04 compound treatment 0.083 0.105 0.25 0.043 0.0535 0.15 0.029 0.0491578576462297 0.101271708117341 0.2856 0.9388 1122981 TimTec1_000202 O=C1NC(=O)c2cc(ccc12)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 J05 compound treatment 0.136 0.158 0.37 0.227 0.238 0.65 -0.034 -0.0138421423537703 -0.0285166495712253 0.5745 0.7647 1020688 TimTec1_000203 Cc1ccc(NC(=O)CC(=O)Nc2ccc(C)cc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 J06 compound treatment 0.174 0.196 0.46 0.174 0.185 0.51 -0.069 -0.0488421423537703 -0.10062129273154 0.5004 0.7229 1386865 TimTec1_000204 COC(=O)c1ccc(NC(=O)COc2cccc3ccccc23)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 J07 compound treatment 0.286 0.308 0.72 0.227 0.238 0.65 0.308 0.32815785764623 0.676048720738135 1.185 0.9991 1498066 TimTec1_000205 CC(=O)Nc1c(oc2ccccc12)C(=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 J08 compound treatment 0.435 0.457 1.07 0.348 0.359 0.99 0.068 0.0881578576462297 0.181616881924549 1.2939 0.8809 1326858 TimTec1_000206 CN1CCc2c(C1)c(nc3[nH]nc(N)c23)N4CCCCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 J09 compound treatment 0.625 0.647 1.52 0.826 0.837 2.3 0.133 0.15315785764623 0.315525504936562 2.3876 0.8606 1734489 TimTec1_000207 Cn1c(CSCc2ccccc2)c(C#N)c3ccccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 J10 compound treatment 0.174 0.196 0.46 0.174 0.185 0.51 0.059 0.0791578576462297 0.163075687969039 0.6527 0.9271 3209874 TimTec1_000208 O/N=C\1/C2CN3CC1(Cc4ccccc4)CN(C2)CC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 J11 compound treatment 0.409 0.431 1.01 0.136 0.147 0.4 0.05 0.0701578576462297 0.14453449401353 0.9008 0.8191 3081797 TimTec1_000209 S(c1ccccn1)c2ncnc3c4ccccc4oc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 J12 compound treatment 0.261 0.283 0.66 0.2 0.211 0.58 0.619 0.63915785764623 1.31674997853407 1.4781 0.9329 3209875 TimTec1_000210 CCOC(=O)[C@@]1(C#N)[C@H]([C@@H](N2C=C(C=C[C@H]21)C(=O)N)C(=O)N)c3ccc(Cl)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 J13 compound treatment 0.657 0.679 1.6 -0.042 -0.0315 -0.09 0.385 0.40515785764623 0.834678935690827 1.3537 0.7506 3081799 TimTec1_000211 C(Sc1ncnc2c3ccccc3oc12)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 J14 compound treatment 0.375 0.397 0.93 0.409 0.42 1.15 0.375 0.39515785764623 0.814077609073594 1.6743 0.9896 3081800 TimTec1_000212 FC(F)(F)c1[nH]n(c2nc3ccccc3s2)c(=O)c1/C=N/Cc4cccnc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 J15 compound treatment 0.222 0.244 0.57 0.458 0.469 1.29 0.345 0.36515785764623 0.752273629221896 1.5086 0.9443 1498770 TimTec1_000213 COc1cc(OC)cc(c1)C(=O)N2CCc3ccccc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 J16 compound treatment 0.038 0.0597 0.14 0.19 0.201 0.55 0.03 0.0501578576462297 0.103331840779064 0.4588 0.7939 1358111 TimTec1_000214 Oc1ccccc1OCC(=O)N2CCCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 J17 compound treatment 0.2 0.222 0.52 0.636 0.647 1.78 0.286 0.30615785764623 0.630725802180222 1.6909 0.8645 1091978 TimTec1_000215 CCOC(=O)CN=C(c1ccccc1)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 J18 compound treatment 0.038 0.0597 0.14 0.292 0.303 0.83 -0.069 -0.0488421423537703 -0.10062129273154 0.5029 0.5923 1917358 TimTec1_000216 CN1CCN(CC(O)COCCC2(CC3CC4CC(C3)C2)C4)CC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 J19 compound treatment -0.19 -0.168 -0.4 0.238 0.249 0.68 -0.056 -0.0358421423537703 -0.0738395681291373 0.123 0.1551 1066363 TimTec1_000217 COc1ccc2NC(C)(C)C=C(C)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 J20 compound treatment 0.208 0.23 0.54 0.182 0.193 0.53 0.0 0.0201578576462297 0.0415278609273661 0.6413 0.8469 1921867 TimTec1_000218 On1c(nc-2c1CCc3c2no[n+]3[O-])c4ccco4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 J21 compound treatment 0.043 0.0647 0.15 0.045 0.0555 0.15 -0.085 -0.0648421423537703 -0.133583415319112 0.0988 0.3897 3081805 TimTec1_000219 Nc1c(no[n+]1[O-])C(=O)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 J22 compound treatment 0.391 0.413 0.97 0.0 0.0105 0.03 -0.108 -0.0878421423537703 -0.180966466538748 0.4727 0.4785 1879059 TimTec1_000220 CNC(=O)N(Cc1cccnc1)Cc2ccccc2Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 J23 mock treatment 0.0 0.0217 0.05 0.095 0.106 0.29 -0.081 -0.0608421423537703 -0.125342884672219 0.1245 0.389 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 J24 mock treatment 0.24 0.262 0.62 0.13 0.141 0.39 0.37 0.39015785764623 0.803776945764978 1.0424 0.962 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 K01 compound treatment 0.45 0.472 1.11 0.154 0.165 0.45 0.257 0.27715785764623 0.570981954990248 1.2313 0.9277 1259801 TimTec1_000221 CS(=O)(=O)c1ccc2nc(NC(=O)C3CCCO3)sc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 K02 compound treatment 0.308 0.33 0.78 0.0 0.0105 0.03 0.133 0.15315785764623 0.315525504936562 0.6466 0.7719 1151146 TimTec1_000222 Nc1c(C#N)c(c2ccccc2)c3CCCCc3c1C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 K03 compound treatment -0.042 -0.0203 -0.05 0.077 0.0875 0.24 0.525 0.54515785764623 1.12309750833209 0.7597 0.6608 1392387 TimTec1_000223 Brc1ccc(o1)C(=O)Nc2ccc3OCOc3c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 K04 compound treatment 0.304 0.326 0.77 0.125 0.136 0.37 0.044 0.0641578576462297 0.13217369804319 0.7336 0.8511 1275980 TimTec1_000224 Clc1ccc(OCC(=O)NCC=C)c(Cl)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 K05 compound treatment 0.25 0.272 0.64 0.682 0.693 1.9 0.379 0.39915785764623 0.822318139720487 1.9424 0.8954 1285366 TimTec1_000225 Cc1cccc(CN2CCN(Cc3cccc(C)c3O)CC2)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 K06 compound treatment 1.645 1.67 3.0 1.0 1.01 2.78 1.1 1.12015785764623 2.20217387514633 4.6074 0.9921 3081809 TimTec1_000226 Cc1cc(C)nc(SCC(=O)NN)n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 K07 compound treatment 0.969 0.991 2.33 0.111 0.122 0.33 0.438 0.45815785764623 0.94386596676216 2.0833 0.8213 1584109 TimTec1_000227 NNC(=O)C1CC2CC1CC2C(=O)NN 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 K08 compound treatment 0.071 0.0927 0.22 0.321 0.332 0.91 -0.265 -0.24484214235377 -0.504407294429302 0.3606 0.3389 1914424 TimTec1_000228 C(=N/C(\N=C\c1ccccc1)c2ccccc2)\c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 K09 compound treatment 0.323 0.345 0.81 0.385 0.396 1.09 0.25 0.27015785764623 0.556561026358185 1.4169 0.9667 3081861 TimTec1_000229 COC(=O)c1ccc(NC(=S)NC(=O)N2CCOCC2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 K10 compound treatment 0.138 0.16 0.38 -0.083 -0.0725 -0.2 0.143 0.16315785764623 0.336126831553794 0.296 0.5461 3209999 TimTec1_000230 CC(=O)OC1COC(NC(=S)Oc2ccccc2)C(OC(=O)C)C1OC(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 K11 compound treatment 0.152 0.174 0.41 0.231 0.242 0.66 0.513 0.53315785764623 1.09837591639141 1.2532 0.9305 3081863 TimTec1_000231 CCOC(=O)Cn1nc(cc1C)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 K12 compound treatment 0.086 0.108 0.25 -0.04 -0.0295 -0.08 -0.053 -0.0328421423537703 -0.0676591701439675 0.0604 0.2203 3210000 TimTec1_000232 COc1ccc(/C=C/C(=O)OC2CCCCC2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 K13 compound treatment 0.667 0.689 1.62 0.393 0.404 1.11 0.192 0.21215785764623 0.437073331978235 1.8279 0.9088 3081865 TimTec1_000233 c1ccc(cc1)c2cnc3nonc3n2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 K14 compound treatment 0.458 0.48 1.13 1.32 1.33 3.17 2.019 2.03915785764623 2.83555044899556 4.1197 0.936 1474168 TimTec1_000234 COc1ccc(CCN(C)C(=S)NN)cc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 K15 compound treatment 0.565 0.587 1.38 0.519 0.53 1.46 0.415 0.43515785764623 0.896482915542525 2.1544 0.9808 1445690 TimTec1_000235 OC(=O)c1cc2cccc(c2cc1O)S(=O)(=O)N3CCCCCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 K16 compound treatment 0.038 0.0597 0.14 0.087 0.0975 0.27 -0.045 -0.0248421423537703 -0.0511781088501813 0.2062 0.6721 1033126 TimTec1_000236 Cc1ccc(cc1)S(=O)(=O)Nc2cccc3ccccc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 K17 compound treatment 0.24 0.262 0.62 0.455 0.466 1.28 0.267 0.28715785764623 0.59158328160748 1.4355 0.9334 1183681 TimTec1_000237 COc1cc(NC(=O)Cc2ccc(F)cc2)cc(c1)S(=O)(=O)c3ccc(Cl)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 K18 compound treatment 1.053 1.07 2.47 0.077 0.0875 0.24 0.0 0.0201578576462297 0.0415278609273661 1.5863 0.6403 1604299 TimTec1_000238 COc1cc2c(NC(=O)C)c(CN(C)C)oc2c(Cl)c1Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 K19 compound treatment 0.533 0.555 1.3 0.25 0.261 0.72 0.333 0.35315785764623 0.727552037281216 1.5867 0.9578 3210001 TimTec1_000239 NS(=O)(=O)c1ccc(NC=C2C(=O)c3ccccc3C2=O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 K20 compound treatment 0.097 0.119 0.28 0.154 0.165 0.45 0.237 0.25715785764623 0.529779301755782 0.7281 0.9703 3081870 TimTec1_000240 CCOC(=O)CSc1c([nH]c2ccccc12)c3cccs3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 K21 compound treatment -0.129 -0.107 -0.25 -0.269 -0.258 -0.71 -0.273 -0.25284214235377 -0.520888355723088 -0.8565 -0.9349 3210002 TimTec1_000241 S=c1n(CN(Cc2ccccc2)Cc3ccccc3)nnn1c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 K22 compound treatment 0.385 0.407 0.96 0.2 0.211 0.58 0.162 0.18215785764623 0.375269352126537 1.103 0.9353 1023688 TimTec1_000242 CN(C)CCC(=O)c1ccco1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 K23 mock treatment -0.25 -0.228 -0.54 -0.32 -0.309 -0.85 -0.694 -0.67384214235377 -1.38820420630859 -1.6025 -0.9348 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 K24 mock treatment 0.2 0.222 0.52 0.0 0.0105 0.03 -0.09 -0.0698421423537703 -0.143884078627729 0.2347 0.4333 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 L01 compound treatment 0.679 0.701 1.65 0.571 0.582 1.6 0.17 0.19015785764623 0.391750413420323 2.1004 0.9019 1264988 TimTec1_000243 COc1cc(N)c(Cl)cc1C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 L02 compound treatment 0.0 0.0217 0.05 0.346 0.357 0.98 0.133 0.15315785764623 0.315525504936562 0.7772 0.7542 1706058 TimTec1_000244 CC(=O)N(CN1C(=O)c2ccccc2C1=O)c3ccccc3C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 L03 compound treatment 0.074 0.0957 0.23 0.385 0.396 1.09 -0.051 -0.0308421423537703 -0.0635389048205209 0.7207 0.6483 1357677 TimTec1_000245 CNC(=O)c1cnc2cc(Cl)ccc2c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 L04 compound treatment 0.2 0.222 0.52 0.154 0.165 0.45 0.346 0.36615785764623 0.754333761883619 0.9976 0.9757 1569209 TimTec1_000246 O=S(=O)(NC1c2ccccc2Oc3ccccc13)c4ccc5ccccc5c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 L05 compound treatment 0.522 0.544 1.28 0.217 0.228 0.63 0.276 0.29615785764623 0.61012447556299 1.4516 0.9372 1015215 TimTec1_000247 COc1ccc(NC(=O)CC(=O)Nc2ccc(OC)cc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 L06 compound treatment 0.708 0.73 1.72 0.545 0.556 1.53 0.34 0.36015785764623 0.741972965913279 2.3007 0.9531 1490465 TimTec1_000248 COc1ccc(SCC(=O)Nc2ccccn2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 L07 compound treatment 0.857 0.879 2.07 0.8 0.811 2.23 0.75 0.77015785764623 1.58662735721982 3.3953 0.9905 1204062 TimTec1_000249 CSc1c(CC(=O)NN)n(C)c2ccccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 L08 compound treatment 0.321 0.343 0.81 0.286 0.297 0.81 0.091 0.11115785764623 0.228999933144184 1.068 0.9138 1235682 TimTec1_000250 CCc1nc2[nH]nc(N)c2c3CC(C)(C)OCc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 L09 compound treatment -0.31 -0.288 -0.68 -0.107 -0.0965 -0.27 -0.437 -0.41684214235377 -0.858750112245705 -1.0404 -0.924 3081877 TimTec1_000251 O=C(/C=C/N1CCOCC1)c2cccs2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 L10 compound treatment 0.269 0.291 0.68 0.2 0.211 0.58 -0.25 -0.22984214235377 -0.473505304503453 0.4554 0.4495 3210003 TimTec1_000252 C[n+]1ccc(/C=C/c2cccs2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 L11 compound treatment 0.303 0.325 0.76 0.207 0.218 0.6 0.325 0.34515785764623 0.71107097598743 1.1966 0.995 1338690 TimTec1_000253 CN(C)Cc1c(O)ccc2occ(C(=O)c3ccc(C)cc3)c12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 L12 compound treatment -0.286 -0.264 -0.62 -0.243 -0.232 -0.64 -0.477 -0.45684214235377 -0.941155418714636 -1.2712 -0.9806 1654307 TimTec1_000254 CC1(C)Cc2c(C#N)c3nc(cnn3c2CO1)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 L13 compound treatment 0.037 0.0587 0.14 -0.069 -0.0585 -0.16 -0.167 -0.14684214235377 -0.302514293580421 -0.1877 -0.5084 1245793 TimTec1_000255 CCc1oc2ccccc2c1C(=O)c3ccc(OC(=O)C)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 L14 compound treatment 0.607 0.629 1.48 0.061 0.0715 0.2 0.594 0.61415785764623 1.26524666199099 1.6978 0.8679 3081942 TimTec1_000256 CN(C)S(=O)(=O)c1ccc(N/C=C\2/C(=C(C#N)C(=O)N(C)C2=O)C)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 L15 compound treatment 0.385 0.407 0.96 0.148 0.159 0.44 -0.102 -0.0818421423537703 -0.168605670568408 0.7065 0.6636 1570064 TimTec1_000257 Cc1ccc2nc(Nc3ccccc3)cc(C)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 L16 compound treatment 0.207 0.229 0.54 0.167 0.178 0.49 0.571 0.59115785764623 1.21786361077136 1.2953 0.9135 1509985 TimTec1_000258 C=CCC1CCCCC1NC2CCCCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 L17 compound treatment 0.32 0.342 0.8 0.167 0.178 0.49 0.483 0.50315785764623 1.03657193653971 1.3442 0.9605 1455868 TimTec1_000259 COc1cccc(NC(=O)c2ccc(OC(=S)N3CCC(C)CC3)cc2)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 L18 compound treatment 0.304 0.326 0.77 0.045 0.0555 0.15 0.148 0.16815785764623 0.346427494862411 0.7304 0.8548 3210004 TimTec1_000260 Fc1ccc(/N=C/c2ccc(OC(=O)c3ccco3)cc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 L19 compound treatment -1.0 -0.978 -2.3 -0.5 -0.489 -1.34 -1.469 -1.44884214235377 -2.98480701914412 -3.8285 -0.9567 1369950 TimTec1_000261 CCOc1ccc2N(C)C(C)(C)c3ssc(=S)c3-c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 L20 compound treatment 0.233 0.255 0.6 0.333 0.344 0.94 0.207 0.22715785764623 0.467975321904084 1.1611 0.958 3210005 TimTec1_000262 NC(=O)[C@H]1[C@H](c2ccc(F)cc2)C(C#N)(C#N)[C@H]3N1C=Cc4ccccc34 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 L21 compound treatment 0.5 0.522 1.23 0.346 0.357 0.98 0.206 0.22615785764623 0.465915189242361 1.5431 0.9421 1298997 TimTec1_000263 CCOC(=O)c1c(CNc2cccc(c2)C(=O)N)n(C)c3cc(Br)c(OC(=O)C)cc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 L22 compound treatment 0.615 0.637 1.5 1.0 1.01 2.78 0.525 0.54515785764623 1.12309750833209 3.1163 0.9306 1677367 TimTec1_000264 O=C(Nc1c(cnn1c2ccccc2)C(=O)N3CCCCC3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 L23 mock treatment 0.094 0.116 0.27 0.148 0.159 0.44 0.2 0.22015785764623 0.453554393272021 0.6705 0.9785 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 L24 mock treatment -0.132 -0.11 -0.26 -0.086 -0.0755 -0.21 0.043 0.0631578576462297 0.130113565381467 -0.1945 -0.545 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 M01 compound treatment -0.324 -0.302 -0.71 -0.083 -0.0725 -0.2 -0.103 -0.0828421423537703 -0.170665803230131 -0.6241 -0.8233 1321921 TimTec1_000265 OC1(N(C(=O)Nc2ccccc21)c3ccccc3)C(=O)NCC=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 M02 compound treatment 0.208 0.23 0.54 0.619 0.63 1.73 0.174 0.19415785764623 0.399990944067216 1.5416 0.8307 3081949 TimTec1_000266 CCC1(C)C/C(=C\C)/C(=C(N)C1(C#N)C#N)C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 M03 compound treatment -0.042 -0.0203 -0.05 0.3 0.311 0.85 0.32 0.34015785764623 0.700770312678814 0.8696 0.7868 1666559 TimTec1_000267 COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccco3)cc2)ncn1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 M04 compound treatment -0.964 -0.942 -2.22 -0.818 -0.807 -2.22 -0.538 -0.51784214235377 -1.06682351107976 -3.1768 -0.9589 1006470 TimTec1_000268 C[N+](C)(Cc1ccccc1)Cc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 M05 compound treatment 0.217 0.239 0.56 0.25 0.261 0.72 -0.187 -0.16684214235377 -0.343716946814886 0.539 0.5542 3210006 TimTec1_000269 O=S(N1CCOCC1)c2nc3ccccc3s2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 M06 compound treatment 0.0 0.0217 0.05 0.238 0.249 0.68 0.034 0.0541578576462297 0.111572371425957 0.4881 0.7035 3081952 TimTec1_000270 S=C(Nc1ccccc1)N=S(c2ccccc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 M07 compound treatment 0.208 0.23 0.54 0.048 0.0585 0.16 0.367 0.38715785764623 0.797596547779808 0.8653 0.8859 1489996 TimTec1_000271 COC1OC2COC(OC2CC1O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 M08 compound treatment 0.083 0.105 0.25 0.0 0.0105 0.03 0.033 0.0531578576462297 0.109512238764234 0.2221 0.8195 3210007 TimTec1_000272 O=C(c1ccccc1)c2cc[n+](Cc3ccccn3)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 M09 compound treatment 0.0 0.0217 0.05 0.095 0.106 0.29 -0.194 -0.17384214235377 -0.358137875446949 -0.0099 -0.0214 3210008 TimTec1_000273 Cc1ccc(/C=C/C(=O)NC(=S)N2CCN(CC2)c3ccc(F)cc3)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 M10 compound treatment 0.28 0.302 0.71 0.085 0.0955 0.26 0.379 0.39915785764623 0.822318139720487 1.036 0.9271 1433383 TimTec1_000274 CCCOC(=S)NC1OCC(O)C(O)C1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 M11 compound treatment -0.87 -0.848 -2.0 -0.727 -0.716 -1.97 -0.687 -0.66684214235377 -1.37378327767652 -3.082 -0.9872 1720341 TimTec1_000275 O=C(Nc1ccc(cc1)c2ccccc2)C3CC3c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 M12 compound treatment 0.962 0.984 2.31 0.261 0.272 0.75 0.253 0.27315785764623 0.562741424343355 2.0917 0.8381 3081955 TimTec1_000276 COc1ccc(/C=C/C(=O)NC(C)(C)C)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 M13 compound treatment -0.114 -0.0923 -0.22 0.13 0.141 0.39 0.31 0.33015785764623 0.680168986061581 0.4902 0.6039 1475730 TimTec1_000277 CCOC(=O)c1nonc1N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 M14 compound treatment 0.478 0.5 1.18 0.571 0.582 1.6 0.25 0.27015785764623 0.556561026358185 1.9225 0.9331 3082017 TimTec1_000278 Clc1ccc(cc1)C2=NN=C(SC2)N3CCCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 M15 compound treatment 0.261 0.283 0.66 0.048 0.0585 0.16 0.522 0.54215785764623 1.11691711034692 1.1216 0.8563 1344248 TimTec1_000279 CCN(CC)CCC(O)(C1CCCCC1)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 M16 compound treatment 0.259 0.281 0.66 0.333 0.344 0.94 0.2 0.22015785764623 0.453554393272021 1.188 0.9596 1532600 TimTec1_000280 Cc1nc2ccccc2cc1C(=O)N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 M17 compound treatment 0.083 0.105 0.25 0.13 0.141 0.39 0.032 0.0521578576462297 0.107452106102511 0.4271 0.908 3210120 TimTec1_000281 COc1ccc(cc1)c2cc(n3nc(cc3n2)C(=O)NCCN4CCOCC4)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 M18 compound treatment -0.261 -0.239 -0.56 -0.286 -0.275 -0.76 0.0 0.0201578576462297 0.0415278609273661 -0.7381 -0.7817 1325986 TimTec1_000282 Cc1ccc(o1)C(=O)c2coc3ccc(O)cc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 M19 compound treatment 0.391 0.413 0.97 0.19 0.201 0.55 0.2 0.22015785764623 0.453554393272021 1.1405 0.9465 3210121 TimTec1_000283 OCC(CO)(CO)NC=C1C(=O)c2ccccc2C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 M20 compound treatment 0.12 0.142 0.33 0.091 0.102 0.28 0.097 0.11715785764623 0.241360729114524 0.4928 0.9913 1295715 TimTec1_000284 OC(=O)CCCc1cc2cc(Br)ccc2o1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 M21 compound treatment 0.292 0.314 0.74 0.273 0.284 0.78 0.333 0.35315785764623 0.727552037281216 1.2959 0.9996 3210122 TimTec1_000285 Brc1ccc(/N=C(\c2ccccc2)/c3ccncc3)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 M22 compound treatment 0.256 0.278 0.65 0.625 0.636 1.75 0.839 0.85915785764623 1.76997916411319 2.4072 0.9364 1536799 TimTec1_000286 Clc1cccc(NC(=O)NCCN2CCCCC2)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 M23 mock treatment -0.115 -0.0933 -0.22 -0.045 -0.0345 -0.09 0.0 0.0201578576462297 0.0415278609273661 -0.1575 -0.6488 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 M24 mock treatment 0.12 0.142 0.33 0.174 0.185 0.51 -0.075 -0.0548421423537703 -0.11298208870188 0.4199 0.6804 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 N01 compound treatment 1.0 1.02 2.4 0.167 0.178 0.49 0.2 0.22015785764623 0.453554393272021 1.9311 0.7743 1530149 TimTec1_000287 CCCCN1CCC(CC1)(Nc2ccccc2)C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 N02 compound treatment 0.44 0.462 1.09 0.25 0.261 0.72 0.467 0.48715785764623 1.00360981395214 1.6198 0.9859 1146434 TimTec1_000288 O=C(COC(=O)c1ccc(cc1)N2C(=O)c3ccccc3C2=O)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 N03 compound treatment 0.4 0.422 0.99 0.125 0.136 0.37 0.389 0.40915785764623 0.84291946633772 1.2744 0.9412 1353615 TimTec1_000289 CCOC(=O)c1c(CN(CC)CC)oc2ccc(OC)cc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 N04 compound treatment 0.061 0.0827 0.19 0.318 0.329 0.9 -0.147 -0.12684214235377 -0.261311640345955 0.4826 0.5029 1022729 TimTec1_000290 O=C1N(C2c3ccccc3Oc4ccccc24)C(=O)c5ccccc15 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 N05 compound treatment 0.125 0.147 0.34 0.381 0.392 1.08 0.114 0.13415785764623 0.276382984363819 0.9799 0.8425 3082023 TimTec1_000291 O=C1N(/N=C/c2ccccc2)C(=O)c3ccccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 N06 compound treatment 0.208 0.23 0.54 0.043 0.0535 0.15 -0.129 -0.10884214235377 -0.224229252434936 0.2674 0.4433 3210123 TimTec1_000292 O=C(CSc1ccccn1)Nc2ccccn2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 N07 compound treatment 0.636 0.658 1.55 0.55 0.561 1.54 0.556 0.57615785764623 1.18696162084551 2.4678 0.9931 3082025 TimTec1_000293 Cc1cc(n[nH]1)c2cc(C)[nH]n2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 N08 compound treatment 0.136 0.158 0.37 0.043 0.0535 0.15 0.235 0.25515785764623 0.525659036432335 0.6026 0.9131 1617345 TimTec1_000294 CN1CCc2c(C1)c(NCCO)nc3[nH]nc(N)c23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 N09 compound treatment 0.0 0.0217 0.05 -0.364 -0.353 -0.97 -0.225 -0.20484214235377 -0.422001987960371 -0.775 -0.731 1226159 TimTec1_000295 C(Cc1ccncc1)Nc2ccc(OCc3ccccc3)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 N10 compound treatment -0.261 -0.239 -0.56 0.045 0.0555 0.15 -0.206 -0.18584214235377 -0.382859467387628 -0.458 -0.6564 3210124 TimTec1_000296 COc1ccc2c(C)nc(N/C(=N/C(=O)C)/N)nc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 N11 compound treatment 0.5 0.522 1.23 0.182 0.193 0.53 0.3 0.32015785764623 0.659567659444348 1.3948 0.9359 1294429 TimTec1_000297 CC(=O)Nc1c(oc2ccc(Br)cc12)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 N12 compound treatment 0.63 0.652 1.53 0.348 0.359 0.99 0.523 0.54315785764623 1.11897724300864 2.0999 0.982 3210125 TimTec1_000298 CC1(C)Cc2c(C#N)c(=S)[nH]c(N3CCOCC3)c2CS1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 N13 compound treatment 1.535 1.56 2.92 0.5 0.511 1.4 0.469 0.48915785764623 1.00773007927558 3.0771 0.9072 1155921 TimTec1_000299 N#CC(CCN1CCN(CC1)c2ccccc2)(c3ccccc3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 N14 compound treatment -0.115 -0.0933 -0.22 -0.292 -0.281 -0.77 -0.294 -0.27384214235377 -0.564151141619277 -0.899 -0.9154 1441186 TimTec1_000300 C1CCC(CC1)c2nnc(o2)c3ccco3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 N15 compound treatment 0.375 0.397 0.93 0.522 0.533 1.46 0.541 0.56115785764623 1.15605963091966 2.051 0.9836 3210126 TimTec1_000301 CCC(C)C1=NN(C(=O)c2ccccc2)C(O)(C1)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 N16 compound treatment 0.176 0.198 0.46 0.273 0.284 0.78 0.455 0.47515785764623 0.978888222011456 1.2834 0.9616 3082032 TimTec1_000302 Cc1ccc(cc1)c2ccc(OC(=O)c3ccccc3F)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 N17 compound treatment -0.12 -0.0983 -0.23 -0.333 -0.322 -0.89 0.069 0.0891578576462297 0.183677014586272 -0.5391 -0.5772 1424431 TimTec1_000303 CC1=CC(C)(C)N(Cc2ccccc2)c3ccccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 N18 compound treatment 0.609 0.631 1.48 0.435 0.446 1.22 0.4 0.42015785764623 0.865580925616676 2.0631 0.9781 3081117 TimTec1_000304 Fc1ccc(/N=C/c2ccc(OC(=O)c3cccs3)cc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 N19 compound treatment -0.095 -0.0733 -0.17 0.15 0.161 0.44 -0.214 -0.19384214235377 -0.399340528681415 -0.0755 -0.1218 3210127 TimTec1_000305 CC(C)C(=O)N1c2ccc(C)cc2-c3c(ssc3=S)C1(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 N20 compound treatment -0.174 -0.152 -0.36 -0.174 -0.163 -0.45 -0.343 -0.32284214235377 -0.665097642043717 -0.8502 -0.9673 3081119 TimTec1_000306 CCOc1cc(/C=C/2\SCOC2=O)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 N21 compound treatment 0.417 0.439 1.03 0.348 0.359 0.99 0.533 0.55315785764623 1.13957856962587 1.8225 0.9981 1693566 TimTec1_000307 CCOC(=O)c1c(C)n(C)c2ccc(O)c(c12)S(=O)(=O)c3ccc(C)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 N22 compound treatment 0.0 0.0217 0.05 -0.043 -0.0325 -0.09 -0.047 -0.0268421423537703 -0.0552983741736279 -0.054 -0.463 1465551 TimTec1_000308 Fc1ccc(CC(=O)NC2CCCCC2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 N23 mock treatment -0.043 -0.0213 -0.05 -0.091 -0.0805 -0.22 0.175 0.19515785764623 0.402051076728939 0.0755 0.1636 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 N24 mock treatment -0.138 -0.116 -0.27 0.0 0.0105 0.03 -0.239 -0.21884214235377 -0.450843845224497 -0.4016 -0.7603 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 O01 compound treatment 0.422 0.444 1.04 -0.28 -0.269 -0.74 0.115 0.13515785764623 0.278443117025543 0.3359 0.2565 1586093 TimTec1_000309 OC1(N(C(=O)Nc2ccccc21)c3ccccc3)C(=O)N4CCCCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 O02 compound treatment 0.125 0.147 0.34 -0.08 -0.0695 -0.19 0.051 0.0711578576462297 0.146594626675253 0.1736 0.4128 1502323 TimTec1_000310 Nc1nc2CCCc2c(c1C#N)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 O03 compound treatment 0.87 0.892 2.1 1.167 1.18 3.0 0.571 0.59115785764623 1.21786361077136 3.644 0.9453 3210128 TimTec1_000311 NC(=N)NS(=O)(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccc(F)cc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 O04 compound treatment -0.071 -0.0493 -0.12 0.043 0.0535 0.15 0.258 0.27815785764623 0.573042087651971 0.3488 0.5785 1176923 TimTec1_000312 C[N+](C)(CCC#N)Cc1cccc2ccccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 O05 compound treatment -0.107 -0.0853 -0.2 -0.087 -0.0765 -0.21 0.103 0.12315785764623 0.253721525084863 -0.0907 -0.2352 3081123 TimTec1_000313 S=C(SN1CCOCC1)N2CCOCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 O06 compound treatment 0.231 0.253 0.59 0.087 0.0975 0.27 0.189 0.20915785764623 0.430892933993065 0.7467 0.9554 1002693 TimTec1_000314 COC1OC2COC(OC2C(O)C1O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 O07 compound treatment 0.419 0.441 1.04 0.652 0.663 1.82 0.313 0.33315785764623 0.686349384046751 2.0458 0.928 1507393 TimTec1_000315 CCCOC(=S)NC1OCC(OC(=O)C)C(OC(=O)C)C1OC(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 O08 compound treatment 0.194 0.216 0.51 0.208 0.219 0.6 0.182 0.20215785764623 0.416472005361002 0.8801 0.9892 3081125 TimTec1_000316 C(c1ccccc1)c2ccc[n+](Cc3ccccn3)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 O09 compound treatment -0.032 -0.0103 -0.02 0.034 0.0445 0.12 -0.027 -0.0068421423537703 -0.0140957209391624 0.0485 0.386 3210129 TimTec1_000317 Cc1cc(C)n(n1)C(=O)COc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 O10 compound treatment 0.192 0.214 0.5 0.179 0.19 0.52 0.212 0.23215785764623 0.4782759852127 0.867 0.9994 1676440 TimTec1_000318 CC12CCC3C(CC=C4CC(CCC34C)OC5CCCCO5)C2CCC1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 O11 compound treatment 0.516 0.538 1.26 0.333 0.344 0.94 0.5 0.52015785764623 1.071594191789 1.8939 0.9928 1921096 TimTec1_000319 O=C1NC(=O)C2(COC(OC2)c3ccccc3)S1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 O12 compound treatment 0.188 0.21 0.49 0.407 0.418 1.15 0.432 0.45215785764623 0.931505170791821 1.485 0.9531 3081128 TimTec1_000320 COc1ccc(/C=C/C(=O)NCc2ccccc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 O13 compound treatment 0.383 0.405 0.95 0.154 0.165 0.45 -0.006 0.0141578576462297 0.0291670649570264 0.8275 0.7849 3081129 TimTec1_000321 COc1nonc1NC(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 O14 compound treatment 0.333 0.355 0.83 0.6 0.611 1.68 0.333 0.35315785764623 0.727552037281216 1.8703 0.9305 1215803 TimTec1_000322 CN(C)CCSc1nc2ccccc2c(=O)n1c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 O15 compound treatment 0.261 0.283 0.66 0.292 0.303 0.83 0.029 0.0491578576462297 0.101271708117341 0.9223 0.8625 1134169 TimTec1_000323 COc1ccc(c2nc3nnc(C)n3[nH]2)c(OC)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 O16 compound treatment -0.059 -0.0373 -0.09 0.192 0.203 0.56 -0.054 -0.0338421423537703 -0.0697193028056908 0.2303 0.4057 1165035 TimTec1_000324 CCOC(=O)c1c(CN2CCCCC2)n(c3ccccc3)c4ccc(OC(=O)C)cc14 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 O17 compound treatment 0.0 0.0217 0.05 0.125 0.136 0.37 0.2 0.22015785764623 0.453554393272021 0.5063 0.8595 3210130 TimTec1_000325 CC(=O)Nc1ccc(/N=C/c2ccc(cc2)N3CCOCC3)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 O18 compound treatment 0.63 0.652 1.53 0.5 0.511 1.4 0.441 0.46115785764623 0.95004636474733 2.2435 0.9819 1656585 TimTec1_000326 OC(=O)C(Cc1ccsc1)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 O19 compound treatment 0.485 0.507 1.19 0.348 0.359 0.99 0.25 0.27015785764623 0.556561026358185 1.5783 0.9603 3081133 TimTec1_000327 CC1(C)CC(=O)C(=CNC(CO)(CO)CO)C(=O)C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 O20 compound treatment 0.893 0.915 2.15 0.36 0.371 1.02 0.108 0.12815785764623 0.26402218839348 1.9825 0.8278 3210131 TimTec1_000328 CCOC(=O)c1c(CNC(C)C)oc2ccc(OC)cc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 O21 compound treatment -0.429 -0.407 -0.96 -0.115 -0.104 -0.29 -0.072 -0.0518421423537703 -0.10680169071671 -0.7806 -0.776 3210132 TimTec1_000329 Cc1ccc(C)c(c1)[C@H]2[C@@H](N3C(C=Cc4ccccc34)C2(C#N)C#N)C(=O)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 O22 compound treatment 0.176 0.198 0.46 -0.259 -0.248 -0.68 -0.273 -0.25284214235377 -0.520888355723088 -0.4264 -0.4367 1145302 TimTec1_000330 CCOC(=O)c1c(C)n(C2CCCCC2)c3ccc(O)cc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 O23 mock treatment 0.033 0.0547 0.13 -0.037 -0.0265 -0.07 -0.059 -0.0388421423537703 -0.0800199661143071 -0.0139 -0.083 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 O24 mock treatment -0.257 -0.235 -0.55 -0.069 -0.0585 -0.16 -0.106 -0.0858421423537703 -0.176846201215301 -0.5145 -0.8532 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 P01 compound treatment 0.867 0.889 2.09 1.172 1.18 3.0 0.412 0.43215785764623 0.890302517557355 3.4543 0.9174 1004729 TimTec1_000331 COC(=O)c1ccccc1C(=O)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 P02 compound treatment 0.024 0.0457 0.11 0.0 0.0105 0.03 -0.3 -0.27984214235377 -0.576511937589616 -0.2541 -0.4328 3210133 TimTec1_000332 O=C(Oc1cc(OC(=O)c2ccco2)cc(OC(=O)c3ccco3)c1)c4ccco4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 P03 compound treatment 0.357 0.379 0.89 0.25 0.261 0.72 -0.021 -8.42142353770302E-4 -0.00173492496882272 0.9266 0.8108 3081813 TimTec1_000333 CCOC(=O)Cc1c(SC)c2ccccc2n1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 P04 compound treatment 0.097 0.119 0.28 0.233 0.244 0.67 0.226 0.24615785764623 0.507117842476826 0.8403 0.9497 3081814 TimTec1_000334 CCN(CC)CCOc1ccccc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 P05 compound treatment 0.208 0.23 0.54 0.217 0.228 0.63 0.192 0.21215785764623 0.437073331978235 0.9252 0.9898 3210134 TimTec1_000335 O=C(Cc1ccccc1)c2cccs2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 P06 compound treatment 0.652 0.674 1.58 0.7 0.711 1.95 0.621 0.64115785764623 1.32087024385752 2.8048 0.9875 1158366 TimTec1_000336 O=C(Nc1ccccc1)C(=S)N2CCOCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 P07 compound treatment 0.344 0.366 0.86 0.37 0.381 1.05 0.344 0.36415785764623 0.750213496560172 1.5335 0.9907 1365315 TimTec1_000337 CCOC(=O)c1c(COC(=O)C)n(C)c2cc(Br)c(OC)cc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 P08 compound treatment -0.077 -0.0553 -0.13 -0.25 -0.239 -0.66 0.714 0.73415785764623 1.51246258139778 0.4182 0.2527 1268733 TimTec1_000338 Nc1c(N2CCN(CC2)c3ccccc3)c4ccccc4oc1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 P09 compound treatment -0.04 -0.0183 -0.04 0.28 0.291 0.8 0.167 0.18715785764623 0.385570015435153 0.6586 0.742 1047274 TimTec1_000339 CC(=O)Nc1ccc(OCc2ccccc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 P10 compound treatment 0.115 0.137 0.32 0.32 0.331 0.91 0.194 0.21415785764623 0.441193597301681 0.9647 0.9104 1459196 TimTec1_000340 CCSc1nnc-2c(OC3(Nc4ccccc42)C(=O)Nc5ccc(Br)cc53)n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 P11 compound treatment 0.2 0.222 0.52 0.28 0.291 0.8 0.22 0.24015785764623 0.494757046506486 1.0476 0.9752 1347458 TimTec1_000341 CCOC(=O)c1oc2ccccc2c1NC(=O)CCN3CCCCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 P12 compound treatment -0.091 -0.0693 -0.16 0.063 0.0735 0.2 0.106 0.12615785764623 0.259901923070033 0.1725 0.4696 1693186 TimTec1_000342 Cc1nn2c(=O)c3CCCc3[nH]c2c1c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 P13 compound treatment 0.367 0.389 0.91 0.548 0.559 1.53 0.438 0.45815785764623 0.94386596676216 1.9589 0.9695 1228757 TimTec1_000343 CC1(C)CC(=O)c2c(c([nH]c2C1)c3ccccc3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 P14 compound treatment -0.03 -0.00835 -0.02 0.036 0.0465 0.13 -0.094 -0.0738421423537703 -0.152124609274622 -0.0253 -0.1268 3081883 TimTec1_000344 NCCCc1nc2cc3sc(CCCN)nc3cc2s1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 P15 compound treatment 0.481 0.503 1.18 0.481 0.492 1.35 -0.152 -0.13184214235377 -0.271612303654572 1.3057 0.7192 1650512 TimTec1_000345 CC1=NN(C(=O)Cc2ccccc2)C(O)(C1)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 P16 compound treatment 0.107 0.129 0.3 0.571 0.582 1.6 0.128 0.14815785764623 0.305224841627945 1.2735 0.7696 3081885 TimTec1_000346 N#Cc1ccc(C#N)c(c1)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 P17 compound treatment 0.042 0.0637 0.15 0.125 0.136 0.37 0.0 0.0201578576462297 0.0415278609273661 0.3255 0.8065 3081886 TimTec1_000347 Cc1ccc(cc1)C2=C/C(=C/3\OC(=O)c4ccccc34)/C(=O)O2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 P18 compound treatment 0.5 0.522 1.23 0.318 0.329 0.9 0.079 0.0991578576462297 0.204278341203505 1.3477 0.8768 3210253 TimTec1_000348 COC(=O)NC(Nc1ccccc1C(F)(F)F)C(=O)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 P19 compound treatment -0.333 -0.311 -0.73 -0.4 -0.389 -1.07 -0.172 -0.15184214235377 -0.312814956889037 -1.2213 -0.9155 1111738 TimTec1_000349 Cc1nc(NC(=N)N)nc2ccccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 P20 compound treatment 0.741 0.763 1.79 1.043 1.05 2.84 0.517 0.53715785764623 1.1066164470383 3.3123 0.9373 1449841 TimTec1_000350 OC(=O)CCN1C(=O)C2C(C3c4ccccc4C2c5ccccc35)C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 P21 compound treatment 0.296 0.318 0.75 0.071 0.0815 0.22 0.323 0.34315785764623 0.706950710663984 0.969 0.9204 1530469 TimTec1_000351 O=C(CSc1nc2ccccc2s1)NC3CCCCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 P22 compound treatment 0.643 0.665 1.56 0.379 0.39 1.07 0.571 0.59115785764623 1.21786361077136 2.2238 0.9873 1494539 TimTec1_000352 CCCN(CCC)C(=O)c1cnn(c1NC(=O)c2ccccc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 P23 mock treatment 0.103 0.125 0.29 0.37 0.381 1.05 -0.128 -0.10784214235377 -0.222169119773213 0.6447 0.5816 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2063 P24 mock treatment -0.162 -0.14 -0.33 -0.105 -0.0945 -0.26 -0.078 -0.0578421423537703 -0.119162486687049 -0.4093 -0.9375 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 A01 compound treatment 0.2 0.222 0.52 0.043 0.0535 0.15 0.0 0.0201578576462297 0.0415278609273661 0.41 0.7545 3081276 TimTec1_000705 CN(C)C(=O)c1cc(Cl)ccc1Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 A02 compound treatment 0.591 0.613 1.44 0.333 0.344 0.94 0.6 0.62015785764623 1.27760745796133 2.1147 0.9859 1727664 TimTec1_000706 Cc1cccc(NC(=O)c2cnn(c2NC(=O)c3ccco3)c4ccccc4)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 A03 compound treatment 0.292 0.314 0.74 0.0 0.0105 0.03 0.462 0.48215785764623 0.993309150643519 1.0162 0.821 1225534 TimTec1_000707 O=C(CC(c1ccccc1)c2ccccc2)N3CCOCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 A04 compound treatment 0.111 0.133 0.31 0.182 0.193 0.53 0.0 0.0201578576462297 0.0415278609273661 0.5096 0.8278 3211034 TimTec1_000708 COC(=O)CSc1nc(ccc1C#N)c2cccs2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 A05 compound treatment 0.391 0.413 0.97 0.087 0.0975 0.27 0.517 0.53715785764623 1.1066164470383 1.3541 0.905 1669652 TimTec1_000709 O=C(CSc1nc2ccccc2o1)OCc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 A06 compound treatment 0.333 0.355 0.83 0.238 0.249 0.68 0.536 0.55615785764623 1.14575896761104 1.5375 0.9772 1013954 TimTec1_000710 COC(=O)c1cccc(c1)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 A07 compound treatment 0.261 0.283 0.66 0.273 0.284 0.78 0.107 0.12715785764623 0.261962055731756 0.985 0.9316 1089954 TimTec1_000711 OC(=O)c1ccc(Oc2ccccc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 A08 compound treatment 0.44 0.462 1.09 0.167 0.178 0.49 0.419 0.43915785764623 0.904723446189418 1.431 0.957 1005718 TimTec1_000712 OC(=O)CCC(=O)OCc1ccccc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 A09 compound treatment 0.261 0.283 0.66 0.167 0.178 0.49 0.4 0.42015785764623 0.865580925616676 1.1653 0.9747 1474924 TimTec1_000713 CN(C)Cc1ccc(cc1)C(=O)Oc2ccc(cc2)C(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 A10 compound treatment -0.333 -0.311 -0.73 -0.182 -0.171 -0.47 -0.333 -0.31284214235377 -0.644496315426484 -1.067 -0.9848 3211035 TimTec1_000714 Oc1cccc(/N=C/c2cc(Br)ccc2O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 A11 compound treatment 0.043 0.0647 0.15 -0.045 -0.0345 -0.09 -0.061 -0.0408421423537703 -0.0841402314377537 -0.0154 -0.0779 3081282 TimTec1_000715 Cc1ccc(O)c(c1)C2=Nc3ccccc3N=C(C2)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 A12 compound treatment -0.056 -0.0343 -0.08 0.045 0.0555 0.15 0.06 0.0801578576462297 0.165135820630763 0.1368 0.5726 1433969 TimTec1_000716 Cc1cccc(c1)C(=O)NN(c2ccccc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 A13 compound treatment 0.243 0.265 0.62 0.25 0.261 0.72 5.239 5.25915785764623 3.6707503113589 2.8921 0.7628 1483255 TimTec1_000717 CC(=O)Nc1cccc2ncccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 A14 compound treatment 0.259 0.281 0.66 -0.13 -0.119 -0.33 0.0 0.0201578576462297 0.0415278609273661 0.2157 0.292 1158197 TimTec1_000718 COc1ccc(cc1)C(=O)Nc2ccc(C)c(C)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 A15 compound treatment 0.4 0.422 0.99 0.667 0.678 1.86 0.387 0.40715785764623 0.838799201014273 2.1318 0.9391 3211036 TimTec1_000719 C/C(=N\n1cnnc1)/CC(=O)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 A16 compound treatment 0.037 0.0587 0.14 0.087 0.0975 0.27 0.31 0.33015785764623 0.680168986061581 0.6271 0.8429 1075886 TimTec1_000720 FC(F)(F)c1cccc(NS(=O)(=O)c2ccccc2)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 A17 compound treatment -0.36 -0.338 -0.8 -0.545 -0.534 -1.47 -0.414 -0.39384214235377 -0.81136706102607 -1.7758 -0.9563 1922764 TimTec1_000721 OC(=O)c1cc(/N=C/c2ccccc2O)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 A18 compound treatment 0.238 0.26 0.61 0.087 0.0975 0.27 0.31 0.33015785764623 0.680168986061581 0.9001 0.9448 1340286 TimTec1_000722 COc1ccc(cc1)S(=O)(=O)Nc2cc(C)cc(C)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 A19 compound treatment 0.136 0.158 0.37 0.348 0.359 0.99 -0.033 -0.0128421423537703 -0.026456516909502 0.7676 0.729 1715796 TimTec1_000723 CCOC(=O)c1c(CSc2nc(C)ccc2C#N)oc3ccc(OC(=O)C)cc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 A20 compound treatment -0.043 -0.0213 -0.05 0.318 0.329 0.9 0.033 0.0531578576462297 0.109512238764234 0.5554 0.6099 3211037 TimTec1_000724 COC(=O)C1=C(N)C(=c2s/c(=C/c3ccccc3)/c(=O)n2C1c4ccccc4)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 A21 compound treatment 0.88 0.902 2.12 0.286 0.297 0.81 0.286 0.30615785764623 0.630725802180222 2.0592 0.8732 3081301 TimTec1_000725 NC1=C(C#N)[C@@H]([C@H](S1)C(=O)c2ccccc2)c3ccc(Br)c(F)c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 A22 compound treatment -0.261 -0.239 -0.56 0.1 0.111 0.3 -0.069 -0.0488421423537703 -0.10062129273154 -0.2078 -0.3209 1561863 TimTec1_000726 O=C(Nc1nc(nc2CCCC(=O)c12)c3ccccc3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 A23 mock treatment -0.04 -0.0183 -0.04 0.045 0.0555 0.15 -0.329 -0.30884214235377 -0.636255784779591 -0.3041 -0.4638 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 A24 mock treatment 0.143 0.165 0.39 0.167 0.178 0.49 0.0 0.0201578576462297 0.0415278609273661 0.5293 0.8478 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 B01 compound treatment 0.439 0.461 1.08 0.24 0.251 0.69 0.241 0.26115785764623 0.538019832402675 1.3337 0.9581 3081303 TimTec1_000727 Cc1cccc[n+]1C2[C@H](C(=C(S)N[C@]2(C)O)C#N)c3cccnc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 B02 compound treatment -0.179 -0.157 -0.37 -0.28 -0.269 -0.74 -0.237 -0.21684214235377 -0.44672357990105 -0.8991 -0.9559 3211038 TimTec1_000728 CC1C(CC(C(=O)O)C1(C)C)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 B03 compound treatment -0.625 -0.603 -1.42 -0.333 -0.322 -0.89 -1.032 -1.01184214235377 -2.08452904597105 -2.5345 -0.9482 3211039 TimTec1_000729 CC1=COC=C(/C=N/Cc2ccccc2)N1c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 B04 compound treatment 0.08 0.102 0.24 0.304 0.315 0.86 0.255 0.27515785764623 0.566861689666801 0.9643 0.909 3081306 TimTec1_000730 O=C(CSC#N)c1cccs1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 B05 compound treatment 1.2 1.22 2.62 1.583 1.59 3.43 1.1 1.12015785764623 2.20217387514633 4.7653 0.9833 1225786 TimTec1_000731 COc1cccc2c1N(C3CC(C)CCC3C2(C)C)C(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 B06 compound treatment -0.083 -0.0613 -0.14 0.15 0.161 0.44 -0.037 -0.0168421423537703 -0.0346970475563951 0.1513 0.3252 1605606 TimTec1_000732 c1ccc(nc1)c2ccc3ccccc3n2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 B07 compound treatment 0.44 0.462 1.09 0.292 0.303 0.83 0.333 0.35315785764623 0.727552037281216 1.527 0.9857 1478193 TimTec1_000733 CCC(=O)Nc1ncc2C(=O)CC(C)(C)Cc2n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 B08 compound treatment 0.478 0.5 1.18 0.125 0.136 0.37 0.486 0.50615785764623 1.04275233452488 1.4957 0.9262 3081309 TimTec1_000734 COc1ccc(cc1)/C(=N/O)/C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 B09 compound treatment 0.32 0.342 0.8 -0.167 -0.156 -0.43 0.171 0.19115785764623 0.393810546082046 0.4432 0.4464 3211040 TimTec1_000735 CCOC(=O)Cc1n[nH]c(CC(=O)OCC)n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 B10 compound treatment -0.435 -0.413 -0.97 -0.261 -0.25 -0.69 -0.095 -0.0748421423537703 -0.154184741936345 -1.0477 -0.8722 3081311 TimTec1_000736 Nc1ccc2nn(nc2c1)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 B11 compound treatment 0.261 0.283 0.66 0.286 0.297 0.81 0.135 0.15515785764623 0.319645770260008 1.0389 0.9451 1090166 TimTec1_000737 CN(C)c1c(C)n(C)n(c2ccccc2)c1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 B12 compound treatment 0.276 0.298 0.7 0.458 0.469 1.29 0.378 0.39815785764623 0.820258007058764 1.6212 0.9653 3081313 TimTec1_000738 CCOc1ccc(cc1)C(=O)N2CCCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 B13 compound treatment 0.686 0.708 1.66 0.348 0.359 0.99 0.31 0.33015785764623 0.680168986061581 1.9226 0.9376 3211041 TimTec1_000739 COc1cccc(/C=N/n2cnnc2)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 B14 compound treatment -0.269 -0.247 -0.58 -0.217 -0.206 -0.57 -0.296 -0.27584214235377 -0.568271406942723 -0.9916 -0.9999 3211042 TimTec1_000740 C[N+]1(C/C=C\2/COCO2)CCCCC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 B15 compound treatment 0.13 0.152 0.36 0.524 0.535 1.47 0.296 0.31615785764623 0.651327128797455 1.43 0.8689 1498488 TimTec1_000741 COc1ccc(CC(=O)NC2CCCCC2)cc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 B16 compound treatment 0.462 0.484 1.14 0.5 0.511 1.4 0.4 0.42015785764623 0.865580925616676 1.9666 0.9818 3211043 TimTec1_000742 OC(=O)c1cc(/C=N/n2cnnc2)c3OCOCc3c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 B17 compound treatment -0.346 -0.324 -0.76 -0.364 -0.353 -0.97 -0.63 -0.60984214235377 -1.2563557159583 -1.7266 -0.98 3211044 TimTec1_000743 Cc1nc(cs1)C2C(Oc3c(O)c(O)ccc3C2=O)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 B18 compound treatment 0.25 0.272 0.64 -0.056 -0.0455 -0.12 0.107 0.12715785764623 0.261962055731756 0.4481 0.6384 3081317 TimTec1_000744 OC(CN1CC2CC(C1)c3cccc(=O)n3C2)/C=N/n4cnnc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 B19 compound treatment 0.364 0.386 0.91 0.35 0.361 0.99 0.346 0.36615785764623 0.754333761883619 1.5313 0.9939 3081354 TimTec1_000745 C(/C=C\c1ccccc1)N2CCN(Cn3nnc4ccccc34)CC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 B20 compound treatment -0.625 -0.603 -1.42 -0.348 -0.337 -0.93 -0.655 -0.63484214235377 -1.30785903250138 -2.1099 -0.9854 3081321 TimTec1_000746 CC(CN1CC2CC(C1)c3cccc(=O)n3C2)SC(=N)N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 B21 compound treatment 0.08 0.102 0.24 0.0 0.0105 0.03 -0.034 -0.0138421423537703 -0.0285166495712253 0.1383 0.5703 1281576 TimTec1_000747 CN(C1CCCCC1)S(=O)(=O)c2ccc(NC(=O)C)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 B22 compound treatment 0.522 0.544 1.28 0.571 0.582 1.6 0.419 0.43915785764623 0.904723446189418 2.1833 0.9757 1293326 TimTec1_000748 CC1(C)CC(=O)C2=C(C1)Nc3ccc4ccccc4c3C2c5cccnc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 B23 mock treatment -0.074 -0.0523 -0.12 -0.136 -0.125 -0.34 -0.039 -0.0188421423537703 -0.0388173128798417 -0.2925 -0.7947 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 B24 mock treatment -0.083 -0.0613 -0.14 0.0 0.0105 0.03 0.211 0.23115785764623 0.476215852550977 0.2084 0.418 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 C01 compound treatment 0.314 0.336 0.79 0.462 0.473 1.3 -0.069 -0.0488421423537703 -0.10062129273154 1.1474 0.7534 3081323 TimTec1_000749 CC1CCN(CC1)C(=O)c2cc(Cl)ccc2Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 C02 compound treatment 0.167 0.189 0.44 0.48 0.491 1.35 0.143 0.16315785764623 0.336126831553794 1.2285 0.8424 1165155 TimTec1_000750 CCN(CC)C(=O)c1cnn(c1NC(=O)c2ccco2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 C03 compound treatment 0.042 0.0637 0.15 0.458 0.469 1.29 -0.073 -0.0528421423537703 -0.108861823378433 0.7669 0.5896 3081325 TimTec1_000751 CCN(CC)c1ccc(/C=N/O)c(O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 C04 compound treatment 0.235 0.257 0.6 0.5 0.511 1.4 0.025 0.0451578576462297 0.0930311774704479 1.2122 0.7923 1058529 TimTec1_000752 OC(=O)c1ccccc1N2C(=O)c3ccccc3C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 C05 compound treatment 0.217 0.239 0.56 0.318 0.329 0.9 0.258 0.27815785764623 0.573042087651971 1.1762 0.9739 1643767 TimTec1_000753 CSc1nc2ccccc2n1CC(=O)Nc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 C06 compound treatment 0.074 0.0957 0.23 0.091 0.102 0.28 0.273 0.29315785764623 0.60394407757782 0.6397 0.9108 1016928 TimTec1_000754 CC(C)CNC(=O)c1ccccc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 C07 compound treatment 0.457 0.479 1.13 0.0 0.0105 0.03 6.888 6.90815785764623 3.85876459268088 2.8947 0.7201 3211045 TimTec1_000755 Cc1ccc(C)n1c2ccc(cc2)C(=O)OCC(=O)c3ccc(Cl)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 C08 compound treatment 0.5 0.522 1.23 0.375 0.386 1.06 0.281 0.30115785764623 0.620425138871606 1.6783 0.9669 1586419 TimTec1_000756 CC1CC2OC(C)(C)OC2C(OC(=O)c3ccccc3)O1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 C09 compound treatment 0.385 0.407 0.96 0.167 0.178 0.49 -0.112 -0.0918421423537703 -0.189206997185641 0.7247 0.6647 1233022 TimTec1_000757 CC(C)CCOc1ccccc1C(=O)N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 C10 compound treatment 0.182 0.204 0.48 -0.037 -0.0265 -0.07 0.17 0.19015785764623 0.391750413420323 0.4608 0.7395 3081330 TimTec1_000758 Cc1ccc(/N=C/c2cc3ccccc3nc2Cl)cc1Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 C11 compound treatment 0.679 0.701 1.65 0.333 0.344 0.94 0.784 0.80415785764623 1.65667186771841 2.4531 0.9733 3211046 TimTec1_000759 FC(F)(F)c1cc(no1)c2ccc3ccccc3c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 C12 compound treatment 0.212 0.234 0.55 0.444 0.455 1.25 0.114 0.13415785764623 0.276382984363819 1.198 0.8605 3081332 TimTec1_000760 Cc1cccc(c1)C(=O)N(CC#N)CC#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 C13 compound treatment 0.415 0.437 1.03 0.082 0.0925 0.25 0.273 0.29315785764623 0.60394407757782 1.0886 0.8934 3211047 TimTec1_000761 O=C(NN1C(=O)c2ccccc2C1=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 C14 compound treatment 0.154 0.176 0.41 0.083 0.0935 0.26 0.541 0.56115785764623 1.15605963091966 1.0544 0.8406 1022870 TimTec1_000762 O=C(NCc1ccccc1)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 C15 compound treatment 0.222 0.244 0.57 0.208 0.219 0.6 0.069 0.0891578576462297 0.183677014586272 0.7837 0.9217 3211048 TimTec1_000763 C(=N/c1cccnc1)\c2c[nH]c3ccccc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 C16 compound treatment 0.192 0.214 0.5 -0.208 -0.197 -0.54 0.038 0.0581578576462297 0.11981290207285 0.0461 0.0615 1045873 TimTec1_000764 O=S(=O)(NCCc1ccccc1)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 C17 compound treatment 0.154 0.176 0.41 0.042 0.0525 0.14 0.194 0.21415785764623 0.441193597301681 0.5767 0.9279 3211049 TimTec1_000765 Cc1c(/N=C/c2cccc(C)c2)c(=O)n(c3ccccc3)n1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 C18 compound treatment 0.154 0.176 0.41 0.04 0.0505 0.14 0.033 0.0531578576462297 0.109512238764234 0.382 0.8498 1634239 TimTec1_000766 O=C(CCCC(=O)Nc1cccc2ccccc12)Nc3cccc4ccccc34 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 C19 compound treatment 0.538 0.56 1.32 0.217 0.228 0.63 0.316 0.33615785764623 0.692529782031921 1.5209 0.9425 3081336 TimTec1_000767 O=C(CSc1ccccc1)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 C20 compound treatment 0.292 0.314 0.74 0.348 0.359 0.99 0.044 0.0641578576462297 0.13217369804319 1.0711 0.8652 1173423 TimTec1_000768 CCOC(=O)C1=C(C(=O)c2ccccc2)C3(C(=O)Nc4ccccc43)C(=C(N)O1)C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 C21 compound treatment 0.25 0.272 0.64 0.667 0.678 1.86 0.382 0.40215785764623 0.828498537705657 1.9222 0.9001 1130405 TimTec1_000769 CC1(C)CC(=O)C2=C(C1)OC(=C(C#N)C32CCN(Cc4ccccc4)CC3)N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 C22 compound treatment 0.261 0.283 0.66 -0.034 -0.0235 -0.06 0.0 0.0201578576462297 0.0415278609273661 0.3707 0.5538 3211050 TimTec1_000770 Cc1cc(c2c(n1)sc3c(=O)[nH]c(C)nc32)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 C23 mock treatment 0.13 0.152 0.36 0.083 0.0935 0.26 0.323 0.34315785764623 0.706950710663984 0.7625 0.9159 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 C24 mock treatment 0.0 0.0217 0.05 -0.083 -0.0725 -0.2 -0.137 -0.11684214235377 -0.240710313728723 -0.2245 -0.7093 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 D01 compound treatment 0.667 0.689 1.62 0.767 0.778 2.14 0.408 0.42815785764623 0.882061986910462 2.6781 0.9488 1332544 TimTec1_000771 CCCN1CCC2(CC1)C(C#N)C(=O)NC(=C2C#N)S 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 D02 compound treatment 0.219 0.241 0.57 0.8 0.811 2.23 0.25 0.27015785764623 0.556561026358185 1.934 0.818 1267101 TimTec1_000772 CCOC(=O)Nc1ccc2Sc3ccccc3N(C(=O)CCN4CCOCC4)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 D03 compound treatment 0.0 0.0217 0.05 -0.296 -0.285 -0.78 -0.316 -0.29584214235377 -0.609474060177189 -0.7753 -0.7795 3211051 TimTec1_000773 C(/N=C/C1=CSC=CN1c2ccccc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 D04 compound treatment 0.08 0.102 0.24 0.379 0.39 1.07 0.032 0.0521578576462297 0.107452106102511 0.8181 0.7424 1527522 TimTec1_000774 S=c1n(CN2CCCCC2)nc(c3ccccc3)n1c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 D05 compound treatment 0.12 0.142 0.33 0.417 0.428 1.17 0.067 0.0871578576462297 0.179556749262825 0.9743 0.7894 1323715 TimTec1_000775 CC1C=C(C)C2C(C)C1COC2c3ccc(OC(=O)NC4CCCCC4)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 D06 compound treatment 0.318 0.34 0.8 0.13 0.141 0.39 0.0 0.0201578576462297 0.0415278609273661 0.7083 0.7972 1445377 TimTec1_000776 CC12CCC(C(=O)CO)C2(C)CCC3(C)C4(C)CCC(=O)C=C4CCC13C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 D07 compound treatment -0.185 -0.163 -0.38 -0.24 -0.229 -0.63 -0.571 -0.55084214235377 -1.13480788891662 -1.241 -0.9167 3209076 TimTec1_000777 FC(F)(F)c1cc(nc2cc(nn12)C(=O)N(Cc3ccccc3)Cc4ccccc4)c5ccco5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 D08 compound treatment -0.519 -0.497 -1.17 0.32 0.331 0.91 0.281 0.30115785764623 0.620425138871606 0.2071 0.129 1519326 TimTec1_000778 CCOC(=O)C1=C(CC2=C1CCCC2)NC(=S)Nc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 D09 compound treatment 0.586 0.608 1.43 0.037 0.0475 0.13 0.094 0.11415785764623 0.235180331129354 1.0365 0.7126 1679838 TimTec1_000779 CC(=O)Nc1ccc(cc1)S(=O)(=O)N2CCc3ccccc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 D10 compound treatment 0.414 0.436 1.02 0.129 0.14 0.38 0.308 0.32815785764623 0.676048720738135 1.2034 0.9356 1574797 TimTec1_000780 CCCC(=O)Nc1ccc(N)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 D11 compound treatment 0.0 0.0217 0.05 -0.237 -0.226 -0.62 -0.114 -0.0938421423537703 -0.193327262509087 -0.4415 -0.6755 3209077 TimTec1_000781 CCOC(=O)c1c(NC(=O)OC)sc2CCCCc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 D12 compound treatment 0.657 0.679 1.6 0.244 0.255 0.7 0.488 0.50815785764623 1.04687259984832 1.93 0.9492 1560316 TimTec1_000782 CCOC(=O)c1ccc(NC(=O)c2ccc(cc2)C(C)(C)C)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 D13 compound treatment 0.394 0.416 0.98 0.296 0.307 0.84 0.036 0.0561578576462297 0.115692636749404 1.1176 0.8625 3081341 TimTec1_000783 Nc1nc(nc(n1)C(F)(F)F)N(Cc2ccccc2)Cc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 D14 compound treatment -0.222 -0.2 -0.47 -0.37 -0.359 -0.99 -0.375 -0.35484214235377 -0.731021887218862 -1.2644 -0.9607 3209078 TimTec1_000784 Cc1ccoc1CC[N+](C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 D15 compound treatment 0.0 0.0217 0.05 0.292 0.303 0.83 -0.156 -0.13584214235377 -0.279852834301465 0.3478 0.3958 1672714 TimTec1_000785 COc1ccccc1CC(=O)N(CC=C)CC=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 D16 compound treatment 0.042 0.0637 0.15 0.24 0.251 0.69 0.323 0.34315785764623 0.706950710663984 0.8921 0.8938 3209079 TimTec1_000786 C1COc2cccc(/C=N\n3cnnc3)c2OC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 D17 compound treatment 0.087 0.109 0.26 0.08 0.0905 0.25 0.182 0.20215785764623 0.416472005361002 0.5317 0.9696 3209080 TimTec1_000787 CCC(O)c1ccc2c(=O)c(coc2c1)c3ccccc3F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 D18 compound treatment 0.538 0.56 1.32 0.217 0.228 0.63 0.106 0.12615785764623 0.259901923070033 1.2712 0.8586 3209081 TimTec1_000788 Cc1c(/N=C/C(O)CN2CC3CC(C2)c4cccc(=O)n4C3)c(=O)n(c5ccccc5)n1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 D19 compound treatment -0.067 -0.0453 -0.11 0.148 0.159 0.44 0.032 0.0521578576462297 0.107452106102511 0.252 0.5463 3081342 TimTec1_000789 CC(C)Cc1ccc(/C=C/C(=O)N2CCCC2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 D20 compound treatment -1.077 -1.06 -2.48 -0.958 -0.947 -2.6 -0.144 -0.12384214235377 -0.255131242360785 -3.0837 -0.8551 3081343 TimTec1_000790 CC(=O)N1CCCCC1c2cccnc2.[O-][N+](=O)O[Ag] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 D21 compound treatment 0.033 0.0547 0.13 0.077 0.0875 0.24 0.226 0.24615785764623 0.507117842476826 0.5059 0.8786 1588159 TimTec1_000791 CS(=O)(=O)Nc1ccc2CCc3cccc1c32 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 D22 compound treatment 0.129 0.151 0.35 -0.071 -0.0605 -0.17 0.303 0.32315785764623 0.665748057429518 0.4931 0.6385 1287290 TimTec1_000792 COC(=O)c1c(C)nc(C)c2c(=O)oc3ccccc3c12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 D23 mock treatment 0.25 0.272 0.64 -0.32 -0.309 -0.85 0.314 0.33415785764623 0.688409516708474 0.2755 0.2174 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 D24 mock treatment -0.059 -0.0373 -0.09 -0.148 -0.137 -0.38 -0.31 -0.28984214235377 -0.597113264206849 -0.6135 -0.8617 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 E01 compound treatment 0.528 0.55 1.29 -0.038 -0.0275 -0.08 -0.026 -0.0058421423537703 -0.0120355882774391 0.696 0.5374 1535367 TimTec1_000793 CCC(C)c1ccc(NC(=O)c2ccc(cc2)N(CC)CC)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 E02 compound treatment -0.162 -0.14 -0.33 0.0 0.0105 0.03 -0.139 -0.11884214235377 -0.244830579052169 -0.3152 -0.7651 1215550 TimTec1_000794 CC(C)(C)C(=O)Nc1ccccc1C(=O)N2CCN(Cc3ccccc3)CC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 E03 compound treatment 0.12 0.142 0.33 -0.375 -0.364 -1.0 0.129 0.14915785764623 0.307284974289669 -0.2084 -0.1896 1689344 TimTec1_000795 Clc1ccc(cc1)C(=O)COC(=O)c2cccc(NC(=O)Cc3ccccc3)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 E04 compound treatment -0.538 -0.516 -1.21 -0.636 -0.625 -1.72 -0.093 -0.0728421423537703 -0.150064476612898 -1.7802 -0.8437 3209082 TimTec1_000796 O(c1ccccc1)c2ccc(/C=N/c3ccccc3)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 E05 compound treatment -0.292 -0.27 -0.64 -0.364 -0.353 -0.97 -0.25 -0.22984214235377 -0.473505304503453 -1.2013 -0.9581 3081345 TimTec1_000797 NC(CSCc1oc(cc1C(=O)O)c2ccccc2)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 E06 compound treatment 0.19 0.212 0.5 0.211 0.222 0.61 -0.125 -0.10484214235377 -0.215988721788043 0.5142 0.6305 1921518 TimTec1_000798 COc1ccc(NC(=O)/C=C/c2ccccc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 E07 compound treatment 0.182 0.204 0.48 0.619 0.63 1.73 0.115 0.13515785764623 0.278443117025543 1.4361 0.7906 1601233 TimTec1_000799 OC(=O)C1C(C2CCC1C2)C(=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 E08 compound treatment 0.304 0.326 0.77 0.318 0.329 0.9 0.2 0.22015785764623 0.453554393272021 1.2254 0.9665 3081347 TimTec1_000800 CCOC1(C)OC2CCC(CC)OC2O1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 E09 compound treatment 0.571 0.593 1.39 0.318 0.329 0.9 0.344 0.36415785764623 0.750213496560172 1.7593 0.9653 3082473 TimTec1_000801 CCc1ccc(cc1)C(=O)CSc2nnc(c3cccc(OC)c3)n2CC=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 E10 compound treatment 0.087 0.109 0.26 0.35 0.361 0.99 0.308 0.32815785764623 0.676048720738135 1.1099 0.905 3082474 TimTec1_000802 COc1cc(/N=C/c2cc3cccc(C)c3nc2Cl)c(OC)cc1Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 E11 compound treatment -0.24 -0.218 -0.51 0.087 0.0975 0.27 -0.167 -0.14684214235377 -0.302514293580421 -0.3165 -0.4842 3209083 TimTec1_000803 CCCC[n+]1cc(nc(n1)N2CCCCC2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 E12 compound treatment -0.095 -0.0733 -0.17 0.045 0.0555 0.15 0.294 0.31415785764623 0.647206863474009 0.3622 0.5272 3209084 TimTec1_000804 O=C(Cc1ccccc1)NC2CCCCCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 E13 compound treatment 0.889 0.911 2.14 0.12 0.131 0.36 -0.104 -0.0838421423537703 -0.172725935891855 1.3442 0.6169 1914322 TimTec1_000805 Clc1ccc(/N=C/c2c[nH]c3ccccc23)cc1Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 E14 compound treatment 0.115 0.137 0.32 0.381 0.392 1.08 0.182 0.20215785764623 0.416472005361002 1.0472 0.8744 1916639 TimTec1_000806 O=C(c1ccccc1)n2cnc3ccccc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 E15 compound treatment 0.08 0.102 0.24 0.087 0.0975 0.27 -0.027 -0.0068421423537703 -0.0140957209391624 0.2847 0.7919 1607222 TimTec1_000807 COc1ccc(cc1)C2(Cc3nc4ccccc4[nH]3)C(=O)c5ccccc5C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 E16 compound treatment 0.231 0.253 0.59 0.429 0.44 1.21 -0.051 -0.0308421423537703 -0.0635389048205209 1.0038 0.7449 1418431 TimTec1_000808 O=S(=O)(NC(c1ccccc1)c2ccccc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 E17 compound treatment -0.038 -0.0163 -0.04 0.045 0.0555 0.15 -0.065 -0.0448421423537703 -0.0923807620846468 0.0126 0.0689 3082475 TimTec1_000809 Fc1ccc(/C=N/c2ccc(I)cc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 E18 compound treatment 0.5 0.522 1.23 0.526 0.537 1.47 0.258 0.27815785764623 0.573042087651971 1.8905 0.9443 1450437 TimTec1_000810 COC(=O)c1cc(NS(=O)(=O)c2ccccc2)cc(c1)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 E19 compound treatment 0.13 0.152 0.36 0.045 0.0555 0.15 -0.02 1.57857646229699E-4 3.25207692900561E-4 0.2943 0.7584 1573675 TimTec1_000811 O=C(C1c2ccccc2Oc3ccccc13)N4CCCc5ccccc45 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 E20 compound treatment 0.545 0.567 1.33 -0.045 -0.0345 -0.09 0.355 0.37515785764623 0.772874955839128 1.1612 0.7522 1156098 TimTec1_000812 NC1=C(C(=O)OCc2ccccc2)C3(C(=O)Nc4ccc(Br)cc43)C5=C(O1)C(=O)CCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 E21 compound treatment 0.19 0.212 0.5 0.095 0.106 0.29 -0.138 -0.11784214235377 -0.242770446390446 0.3147 0.5034 1774639 TimTec1_000813 [O-][n+]1onc2c3cc([nH]c3ccc12)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 E22 compound treatment -0.083 -0.0613 -0.14 0.444 0.455 1.25 0.6 0.62015785764623 1.27760745796133 1.3754 0.7673 1601319 TimTec1_000814 CCOc1ccc(cc1)C2(C)CC(C)(C)Nc3ccccc32 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 E23 mock treatment -0.069 -0.0473 -0.11 0.227 0.238 0.65 0.065 0.0851578576462297 0.175436483939379 0.4138 0.6041 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 E24 mock treatment -0.091 -0.0693 -0.16 -0.208 -0.197 -0.54 -0.077 -0.0568421423537703 -0.117102354025326 -0.475 -0.8211 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 F01 compound treatment 0.286 0.308 0.72 -0.182 -0.171 -0.47 -0.038 -0.0178421423537703 -0.0367571802181184 0.1246 0.1442 3209085 TimTec1_000815 Oc1n[nH]c(c1C(C(C#N)C#N)c2ccsc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 F02 compound treatment 0.185 0.207 0.49 0.13 0.141 0.39 0.0 0.0201578576462297 0.0415278609273661 0.5276 0.8479 1492048 TimTec1_000816 C(C1NCC=N1)c2cccc3ccccc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 F03 compound treatment 0.417 0.439 1.03 0.619 0.63 1.73 0.8 0.82015785764623 1.68963399030599 2.57 0.9775 3209086 TimTec1_000817 O=c/1[nH]c2ccccc2[nH]\c1=N/C(=S)Nc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 F04 compound treatment 0.1 0.122 0.29 0.182 0.193 0.53 0.071 0.0911578576462297 0.187797279909719 0.5791 0.919 1173360 TimTec1_000818 COc1ccc(cc1OC)C(=O)NC(CO)(CO)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 F05 compound treatment 0.28 0.302 0.71 0.286 0.297 0.81 -0.125 -0.10484214235377 -0.215988721788043 0.7554 0.6856 1399424 TimTec1_000819 C1C2C(Oc3ccccc3C2Oc4ccccc14)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 F06 compound treatment 0.542 0.564 1.33 0.609 0.62 1.7 0.923 0.94315785764623 1.94303030769795 2.8702 0.9885 1110045 TimTec1_000820 CN(C1CCCCC1)S(=O)(=O)c2ccc(N)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 F07 compound treatment 0.261 0.283 0.66 0.091 0.102 0.28 0.276 0.29615785764623 0.61012447556299 0.8972 0.9499 3209087 TimTec1_000821 CC(C)C1=C2CCCCC2NC(=O)N1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 F08 compound treatment 0.417 0.439 1.03 0.409 0.42 1.15 0.345 0.36515785764623 0.752273629221896 1.6957 0.9856 1005088 TimTec1_000822 COC(=O)c1cc(C(=O)OC)c(cc1C(=O)OC)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 F09 compound treatment 0.042 0.0637 0.15 0.409 0.42 1.15 0.156 0.17615785764623 0.362908556156197 0.9615 0.7896 1428753 TimTec1_000823 CC(=O)Nc1ccc(cc1)S(=O)(=O)n2cnc3ccccc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 F10 compound treatment 0.571 0.593 1.39 0.81 0.821 2.25 0.333 0.35315785764623 0.727552037281216 2.5267 0.9192 1121309 TimTec1_000824 CCCC(=O)Nc1cccc(N)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 F11 compound treatment 0.522 0.544 1.28 0.318 0.329 0.9 0.353 0.37315785764623 0.768754690515682 1.7034 0.9767 1703558 TimTec1_000825 NC1=C(C#N)C2=CCCCC2C3(C(=O)N(Cc4ccccc4)c5ccccc53)C1(C#N)C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 F12 compound treatment 0.429 0.451 1.06 -0.043 -0.0325 -0.09 0.262 0.28215785764623 0.581282618298864 0.8962 0.7392 1304433 TimTec1_000826 CN(C)CC#CC1(O)CCCCC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 F13 compound treatment -1.526 -1.5 -3.54 -0.5 -0.489 -1.34 -0.808 -0.78784214235377 -1.62305932974504 -3.7567 -0.912 3209088 TimTec1_000827 CN(C)c1ccc(/C=C/2\CSC(=S)NC2=O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 F14 compound treatment -0.917 -0.895 -2.11 -0.478 -0.467 -1.28 -0.724 -0.70384214235377 -1.45000818616028 -2.7948 -0.9767 3082476 TimTec1_000828 CC/1(OCO\C1=C/C[N+](C)(C)C)C=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 F15 compound treatment 0.417 0.439 1.03 0.148 0.159 0.44 0.44 0.46015785764623 0.947986232085607 1.3946 0.9504 3209089 TimTec1_000829 COc1ccccc1CC(=O)N2CCCC(C)C2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 F16 compound treatment -0.172 -0.15 -0.35 -0.182 -0.171 -0.47 -0.194 -0.17384214235377 -0.358137875446949 -0.683 -0.9906 3082477 TimTec1_000830 C(=N/n1cnnc1)\c2ccco2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 F17 compound treatment 0.577 0.599 1.41 0.619 0.63 1.73 0.828 0.84815785764623 1.74731770483424 2.8206 0.9955 1177709 TimTec1_000831 CCc1cc(c2n[nH]cc2c3nc(C)cs3)c(O)cc1OC(C)C(=O)NN 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 F18 compound treatment -0.043 -0.0213 -0.05 0.0 0.0105 0.03 -0.036 -0.0158421423537703 -0.0326369148946718 -0.0311 -0.4675 3082478 TimTec1_000832 Cc1c(/N=C\C2CCCN3CCCCC23)c(=O)n(c4ccccc4)n1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 F19 compound treatment -0.143 -0.121 -0.29 -0.263 -0.252 -0.69 -0.323 -0.30284214235377 -0.623894988809252 -0.9255 -0.9486 3209090 TimTec1_000833 COc1cc(Br)cc(CNc2cc(C)on2)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 F20 compound treatment 0.0 0.0217 0.05 -0.13 -0.119 -0.33 0.0 0.0201578576462297 0.0415278609273661 -0.1361 -0.4066 3209091 TimTec1_000834 O=C(/C=C/c1ccccc1)N2CCCCC2c3cccnc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 F21 compound treatment 0.16 0.182 0.43 -0.033 -0.0225 -0.06 -0.469 -0.44884214235377 -0.92467435742085 -0.3228 -0.3163 3082479 TimTec1_000835 COc1ccc(NC(=S)SC)cc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 F22 compound treatment 0.864 0.886 2.08 0.591 0.602 1.65 0.758 0.77815785764623 1.60310841851361 3.0827 0.9927 1375719 TimTec1_000836 CCCC1=C(C(NC(=O)N1)c2cc(Br)c(O)c(OC)c2)C(=O)OCC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 F23 mock treatment 0.045 0.0667 0.16 0.15 0.161 0.44 0.171 0.19115785764623 0.393810546082046 0.5726 0.9359 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 F24 mock treatment -0.185 -0.163 -0.38 0.0 0.0105 0.03 -0.023 -0.0028421423537703 -0.00585519029226926 -0.2085 -0.541 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 G01 compound treatment -0.683 -0.661 -1.56 -0.167 -0.156 -0.43 -0.281 -0.26084214235377 -0.537369417016874 -1.4567 -0.8563 1641121 TimTec1_000837 CCC(C)NC(=O)c1ccc(cc1)N(CC)CC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 G02 compound treatment -0.111 -0.0893 -0.21 -0.385 -0.374 -1.03 0.083 0.10315785764623 0.212518871850398 -0.5927 -0.5532 1504788 TimTec1_000838 Clc1cccc(c1)c2nc3n(ncc3c(=O)o2)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 G03 compound treatment 1.269 1.29 2.69 1.346 1.36 3.2 1.743 1.76315785764623 2.68595563895391 4.9513 0.9965 1392995 TimTec1_000839 CCN(CC)S(=O)(=O)c1cccc(c1)C(=O)NN 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 G04 compound treatment -0.32 -0.298 -0.7 0.045 0.0555 0.15 -0.237 -0.21684214235377 -0.44672357990105 -0.575 -0.6798 1261047 TimTec1_000840 O=C1NC(C(N1)c2ccccc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 G05 compound treatment 0.154 0.176 0.41 0.217 0.228 0.63 0.067 0.0871578576462297 0.179556749262825 0.7032 0.9125 3082481 TimTec1_000841 Sc1nccn1CCc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 G06 compound treatment 0.185 0.207 0.49 0.136 0.147 0.4 -0.138 -0.11784214235377 -0.242770446390446 0.373 0.5515 1044409 TimTec1_000842 O=C(Nc1ccccc1)C(c2ccccc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 G07 compound treatment 0.037 0.0587 0.14 0.091 0.102 0.28 -0.026 -0.0058421423537703 -0.0120355882774391 0.2338 0.7506 1679314 TimTec1_000843 NC(=O)C1C(C2CCC1C2)C(=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 G08 compound treatment 0.182 0.204 0.48 0.429 0.44 1.21 -0.056 -0.0358421423537703 -0.0738395681291373 0.9313 0.7156 3082485 TimTec1_000844 Clc1ccc(/N=C/c2ccc(Br)o2)cc1Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 G09 compound treatment 0.158 0.18 0.42 0.25 0.261 0.72 0.419 0.43915785764623 0.904723446189418 1.1797 0.9601 1181154 TimTec1_000845 O=c1n(c(SCc2ccc3OCOc3c2)nc4ccccc14)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 G10 compound treatment 0.083 0.105 0.25 0.087 0.0975 0.27 0.0 0.0201578576462297 0.0415278609273661 0.3209 0.876 3082487 TimTec1_000846 Cc1ccc(/N=C/c2cc3ccccc3nc2Cl)c(C)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 G11 compound treatment 0.08 0.102 0.24 0.348 0.359 0.99 0.529 0.54915785764623 1.13133803897898 1.36 0.8953 1384410 TimTec1_000847 CCCc1c(C(=O)OCC)c(C(=O)OCC)c2c(nc(nn12)N3CCOCC3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 G12 compound treatment 0.5 0.522 1.23 0.292 0.303 0.83 0.326 0.34615785764623 0.713131108649154 1.6002 0.9728 1271027 TimTec1_000848 COc1ccc(CC(=O)NCC(C)C)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 G13 compound treatment 0.256 0.278 0.65 0.478 0.489 1.34 0.333 0.35315785764623 0.727552037281216 1.5722 0.9467 3209212 TimTec1_000849 Cc1ccc(/N=C/c2c[nH]c3ccccc23)nc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 G14 compound treatment 0.893 0.915 2.15 0.68 0.691 1.9 1.278 1.29815785764623 2.36093728230698 3.7009 0.9961 1290233 TimTec1_000850 Brc1ccc(cc1)S(=O)(=O)N2CCCCCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 G15 compound treatment 0.16 0.182 0.43 0.115 0.126 0.34 0.0 0.0201578576462297 0.0415278609273661 0.4699 0.8531 3209213 TimTec1_000851 CCCNc1nc(Cl)nc(NCCC)n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 G16 compound treatment 0.115 0.137 0.32 0.375 0.386 1.06 0.156 0.17615785764623 0.362908556156197 1.0068 0.8641 1275135 TimTec1_000852 O=S(=O)(N(c1ccccc1)c2ccccc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 G17 compound treatment 0.556 0.578 1.36 0.333 0.344 0.94 1.172 1.19215785764623 2.26926216720678 2.6397 0.9399 3209214 TimTec1_000853 NS(=O)(=O)c1ccc(/N=C/c2c(O)ccc3ccccc23)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 G18 compound treatment 0.32 0.342 0.8 0.304 0.315 0.86 0.161 0.18115785764623 0.373209219464813 1.1785 0.9521 3082492 TimTec1_000854 COc1ccc(OC)c(NS(=O)(=O)c2ccccc2)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 G19 compound treatment -0.385 -0.363 -0.85 -0.174 -0.163 -0.45 -0.159 -0.13884214235377 -0.286033232286635 -0.9179 -0.9115 3209215 TimTec1_000855 Cc1cc(nn1CC(=O)Nc2sc(C)c(C)c2C(=O)N)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 G20 compound treatment 0.44 0.462 1.09 0.364 0.375 1.03 0.211 0.23115785764623 0.476215852550977 1.4961 0.9529 1545537 TimTec1_000856 Cc1cc(C)c2oc(nc2c1)c3ccc(NC(=O)COc4ccc(Br)cc4)cc3O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 G21 compound treatment -0.14 -0.118 -0.28 0.25 0.261 0.72 0.121 0.14115785764623 0.290803912995882 0.4205 0.512 1150900 TimTec1_000857 On1c(nc-2c1CCc3nonc32)c4ccccc4Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 G22 compound treatment -0.2 -0.178 -0.42 -0.136 -0.125 -0.34 -0.062 -0.0418421423537703 -0.086200364099477 -0.491 -0.8931 3082530 TimTec1_000858 Cc1cc(C)c(C#N)c(SCc2cc(O)[nH]n2)n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 G23 mock treatment -0.167 -0.145 -0.34 0.182 0.193 0.53 0.0 0.0201578576462297 0.0415278609273661 0.132 0.2091 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 G24 mock treatment -0.107 -0.0853 -0.2 0.0 0.0105 0.03 -0.085 -0.0648421423537703 -0.133583415319112 -0.1763 -0.7259 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 H01 compound treatment -0.065 -0.0433 -0.1 -0.138 -0.127 -0.35 0.0 0.0201578576462297 0.0415278609273661 -0.2371 -0.6458 1198410 TimTec1_000859 Cc1[nH]nc(O)c1C2(C(C#N)C#N)C3CC4CC(C3)CC2C4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 H02 compound treatment 0.321 0.343 0.81 0.16 0.171 0.47 0.243 0.26315785764623 0.542140097726122 1.0489 0.9726 3209216 TimTec1_000860 Cc1ccc(OCc2nnc(S)n2c3ccccc3)cc1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 H03 compound treatment -0.125 -0.103 -0.24 -0.241 -0.23 -0.63 -0.088 -0.0678421423537703 -0.139763813304282 -0.5867 -0.8471 1739416 TimTec1_000861 CCN(CC)c1[nH]nnc1c2cccc(Cl)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 H04 compound treatment 0.042 0.0637 0.15 -0.125 -0.114 -0.31 0.241 0.26115785764623 0.538019832402675 0.2155 0.3362 3082533 TimTec1_000862 CCOC(=O)c1ccc(SC)cc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 H05 compound treatment -0.2 -0.178 -0.42 -0.222 -0.211 -0.58 -0.091 -0.0708421423537703 -0.145944211289452 -0.6619 -0.9051 1302286 TimTec1_000863 O=C(C1CC2CCC1C2)N3CCN(CC3)c4ccc5OCOc5c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 H06 compound treatment 0.083 0.105 0.25 0.182 0.193 0.53 -0.026 -0.0058421423537703 -0.0120355882774391 0.4406 0.755 1696584 TimTec1_000864 COc1ccc(cc1)C2OC(=O)c3ccccc3S2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 H07 compound treatment 0.586 0.608 1.43 -0.1 -0.0895 -0.25 0.231 0.25115785764623 0.517418505785442 0.9821 0.6378 1246999 TimTec1_000865 CC1C=C(C)C2C(C)C1(COC(=O)NC3CCCCC3)COC42CCCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 H08 compound treatment 0.04 0.0617 0.15 0.095 0.106 0.29 -0.077 -0.0568421423537703 -0.117102354025326 0.1836 0.5325 3209217 TimTec1_000866 Sc1nnc(COc2ccccc2)n1CC=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 H09 compound treatment 0.154 0.176 0.41 0.125 0.136 0.37 0.094 0.11415785764623 0.235180331129354 0.5894 0.9759 1579810 TimTec1_000867 Clc1ccc(cc1)C(=O)N2CCCc3ccccc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 H10 compound treatment 0.235 0.257 0.6 0.259 0.27 0.74 0.158 0.17815785764623 0.367028821479643 0.9881 0.9653 1114790 TimTec1_000868 Cc1ccc(OCC(=O)O)c(C)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 H11 compound treatment 0.571 0.593 1.39 0.417 0.428 1.17 0.561 0.58115785764623 1.19726228415412 2.1744 0.9969 1201078 TimTec1_000869 COC(=O)Nc1nc2ccc(cc2[nH]1)C(=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 H12 compound treatment 0.526 0.548 1.29 0.279 0.29 0.8 0.188 0.20815785764623 0.428832801331342 1.4507 0.9218 1549339 TimTec1_000870 CC(O)(C#CCN1CCOCC1)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 H13 compound treatment 0.097 0.119 0.28 -0.028 -0.0175 -0.05 0.031 0.0511578576462297 0.105391973440788 0.1943 0.643 3209218 TimTec1_000871 Clc1ccccc1/C=C/2\SC3NC(=NN3C2=O)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 H14 compound treatment -0.417 -0.395 -0.93 -0.407 -0.396 -1.09 -0.333 -0.31284214235377 -0.644496315426484 -1.538 -0.9792 3082538 TimTec1_000872 CC/1(C)OC(=O)N(\C1=C/C[N+](C)(C)C)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 H15 compound treatment 0.16 0.182 0.43 0.125 0.136 0.37 0.0 0.0201578576462297 0.0415278609273661 0.4857 0.8546 1740713 TimTec1_000873 COc1ccccc1CC(=O)Nc2cccc(NC(=O)C)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 H16 compound treatment -0.16 -0.138 -0.33 0.038 0.0485 0.13 0.111 0.13115785764623 0.27020258637865 0.0451 0.1017 1298167 TimTec1_000874 CC(=C1C(=O)NC(=O)NC1=O)c2ccc(N)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 H17 compound treatment 0.115 0.137 0.32 0.12 0.131 0.36 0.286 0.30615785764623 0.630725802180222 0.7568 0.9537 3209219 TimTec1_000875 Fc1ccc(cc1)S(=O)(=O)N(C2CCS(=O)(=O)C2)S(=O)(=O)c3ccc(Cl)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 H18 compound treatment 0.115 0.137 0.32 0.0 0.0105 0.03 0.216 0.23615785764623 0.486516515859593 0.4832 0.8276 1208196 TimTec1_000876 O=C(N1CC2CC(C1)c3cccc(=O)n3C2)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 H19 compound treatment 0.143 0.165 0.39 -0.417 -0.406 -1.12 0.29 0.31015785764623 0.638966332827116 -0.0523 -0.0389 3082542 TimTec1_000877 CC(=O)NCCOc1c(C)cccc1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 H20 compound treatment 0.185 0.207 0.49 0.5 0.511 1.4 -0.045 -0.0248421423537703 -0.0511781088501813 1.0611 0.7142 3082544 TimTec1_000878 COc1ccc(OCCSc2nc3ccccc3n2C)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 H21 compound treatment 0.56 0.582 1.37 0.269 0.28 0.77 0.281 0.30115785764623 0.620425138871606 1.5917 0.9433 1488809 TimTec1_000879 CC1CCCCN1S(=O)(=O)c2ccc(NC(=O)C)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 H22 compound treatment -0.1 -0.0783 -0.18 -0.038 -0.0275 -0.08 -0.109 -0.0888421423537703 -0.183026599200471 -0.2556 -0.9451 1442845 TimTec1_000880 C(Sc1nc(c(o1)c2ccccc2)c3ccccc3)C4COc5ccccc5O4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 H23 mock treatment -0.158 -0.136 -0.32 0.115 0.126 0.34 -0.05 -0.0298421423537703 -0.0614787721587977 -0.0215 -0.0453 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 H24 mock treatment -0.083 -0.0613 -0.14 -0.023 -0.0125 -0.03 0.22 0.24015785764623 0.494757046506486 0.1826 0.3535 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 I01 compound treatment 0.897 0.919 2.16 0.192 0.203 0.56 0.615 0.63515785764623 1.30850944788718 2.3245 0.8985 1191196 TimTec1_000881 Cc1ccc(NC(=O)CC(c2ccccc2)c3ccccc3)cc1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 I02 compound treatment -0.077 -0.0553 -0.13 -0.043 -0.0325 -0.09 0.189 0.20915785764623 0.430892933993065 0.1221 0.2661 3082580 TimTec1_000882 O=c1oc(nc2sc3CCCCCc3c12)c4cccnc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 I03 compound treatment -0.077 -0.0553 -0.13 -0.125 -0.114 -0.31 -0.026 -0.0058421423537703 -0.0120355882774391 -0.2637 -0.7742 1319708 TimTec1_000883 Cc1cc(NC(=O)c2cccc(c2)S(=O)(=O)N3CCOCC3)no1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 I04 compound treatment 0.148 0.17 0.4 0.045 0.0555 0.15 -0.064 -0.0438421423537703 -0.0903206294229235 0.2664 0.61 1427613 TimTec1_000884 Nc1ccc(cc1)C(C2NC(=O)c3ccccc23)c4ccc(N)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 I05 compound treatment -0.125 -0.103 -0.24 0.25 0.261 0.72 -0.067 -0.0468421423537703 -0.0965010274080934 0.2173 0.285 1467312 TimTec1_000885 Cc1ccccc1NC(=O)CCC(=O)OC2CCC(CC2)C(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 I06 compound treatment 0.905 0.927 2.18 0.684 0.695 1.91 0.273 0.29315785764623 0.60394407757782 2.7091 0.9154 1018245 TimTec1_000886 CCN(CC)C(=O)C(c1ccccc1)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 I07 compound treatment 0.048 0.0697 0.16 0.095 0.106 0.29 -0.108 -0.0878421423537703 -0.180966466538748 0.1576 0.4156 1540337 TimTec1_000887 O=C(C1C(C#N)C2CCC1C2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 I08 compound treatment 0.095 0.117 0.27 -0.333 -0.322 -0.89 -0.29 -0.26984214235377 -0.555910610972384 -0.6741 -0.6233 3082583 TimTec1_000888 OC(=O)c1ccccc1/N=C/c2ccco2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 I09 compound treatment 0.545 0.567 1.33 0.476 0.487 1.34 0.552 0.57215785764623 1.17872109019861 2.222 0.9984 3209220 TimTec1_000889 Cn1c(SCc2ccc3OCOc3c2)nnc1c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 I10 compound treatment 0.727 0.749 1.76 0.45 0.461 1.27 0.484 0.50415785764623 1.03863206920143 2.3471 0.9761 3082586 TimTec1_000890 COC(=O)Nc1ccc(/N=C/c2cccs2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 I11 compound treatment -0.125 -0.103 -0.24 -0.318 -0.307 -0.84 -0.314 -0.29384214235377 -0.605353794853742 -0.9776 -0.9159 3209221 TimTec1_000891 COc1nncc(n1)c2cnnc(SC)n2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 I12 compound treatment 0.273 0.295 0.69 0.208 0.219 0.6 0.722 0.74215785764623 1.52894364269157 1.6296 0.914 1639601 TimTec1_000892 COc1ccc(CC(=O)NN2CCN(CC2)c3ccccc3)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 I13 compound treatment 0.703 0.725 1.7 0.538 0.549 1.51 0.259 0.27915785764623 0.575102220313694 2.1865 0.9316 3209222 TimTec1_000893 C1CCC(=Nn2cnnc2)CC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 I14 compound treatment 0.4 0.422 0.99 0.273 0.284 0.78 0.032 0.0521578576462297 0.107452106102511 1.0845 0.8567 1554764 TimTec1_000894 CN1CCN(CC1)S(=O)(=O)c2ccc(Br)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 I15 compound treatment 0.24 0.262 0.62 0.042 0.0525 0.14 0.054 0.0741578576462297 0.152775024660423 0.5269 0.8101 3209223 TimTec1_000895 CCOc1ccc2nc(/N=C/c3ccccc3O)sc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 I16 compound treatment 0.179 0.201 0.47 -0.038 -0.0275 -0.08 -0.068 -0.0478421423537703 -0.0985611600698166 0.1721 0.3525 1340130 TimTec1_000896 CC(=O)Nc1cccc(NS(=O)(=O)c2ccc(C)cc2)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 I17 compound treatment -0.07 -0.0483 -0.11 0.3 0.311 0.85 -0.303 -0.28284214235377 -0.582692335574786 0.0906 0.0871 1912630 TimTec1_000897 CCOC(=O)c1ccc(/N=C/c2ccccc2O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 I18 compound treatment 0.25 0.272 0.64 0.105 0.116 0.32 -0.069 -0.0488421423537703 -0.10062129273154 0.4942 0.6857 1423694 TimTec1_000898 COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccccc2)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 I19 compound treatment 0.286 0.308 0.72 0.0 0.0105 0.03 -0.235 -0.21484214235377 -0.442603314577603 0.179 0.2109 3082591 TimTec1_000899 Nc1c(C#N)sc2nc(ccc12)c3ccncc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 I20 compound treatment 0.13 0.152 0.36 0.091 0.102 0.28 0.286 0.30615785764623 0.630725802180222 0.7312 0.9417 3209224 TimTec1_000900 CSc1ccc(/N=C/N2C(=O)c3ccccc3C2=O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 I21 compound treatment 0.0 0.0217 0.05 -0.097 -0.0865 -0.24 0.1 0.12015785764623 0.247541127099694 0.0352 0.1014 3082593 TimTec1_000901 Oc1[nH]c(=S)[nH]c(=O)c1CN2CCOCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 I22 compound treatment 0.086 0.108 0.25 0.2 0.211 0.58 0.3 0.32015785764623 0.659567659444348 0.861 0.9429 3209346 TimTec1_000902 O=C([C@H]1[C@H](c2cccs2)C(C#N)(C#N)[C@H]3N1C=Cc4ccccc34)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 I23 mock treatment -0.24 -0.218 -0.51 0.0 0.0105 0.03 -0.03 -0.0098421423537703 -0.0202761189243322 -0.2915 -0.5662 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 I24 mock treatment -0.1 -0.0783 -0.18 0.0 0.0105 0.03 -0.27 -0.24984214235377 -0.514707957737918 -0.3868 -0.7066 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 J01 compound treatment 0.333 0.355 0.83 0.087 0.0975 0.27 0.385 0.40515785764623 0.834678935690827 1.1183 0.9241 1633418 TimTec1_000903 Oc1cc(O)c2sc3nc(ccc3c2n1)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 J02 compound treatment -0.037 -0.0153 -0.04 -0.217 -0.206 -0.57 -0.156 -0.13584214235377 -0.279852834301465 -0.5099 -0.8048 1297117 TimTec1_000904 Nc1ccc(cc1)c2cc3ccccc3o2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 J03 compound treatment 0.652 0.674 1.58 0.423 0.434 1.19 0.481 0.50115785764623 1.03245167121626 2.1988 0.9837 3082596 TimTec1_000905 Sc1n[nH]nc1c2cccc(Cl)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 J04 compound treatment 0.068 0.0897 0.21 0.348 0.359 0.99 0.433 0.45315785764623 0.933565303453544 1.2296 0.8952 3209347 TimTec1_000906 CCOC(=O)c1ccc(cc1)S(=O)(=O)N(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 J05 compound treatment -0.042 -0.0203 -0.05 0.143 0.154 0.42 -0.241 -0.22084214235377 -0.454964110547943 -0.0467 -0.0751 1207815 TimTec1_000907 CC1C=C(C)C2C(C)C1COC2c3ccccc3OCc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 J06 compound treatment 0.76 0.782 1.84 0.909 0.92 2.53 0.929 0.94915785764623 1.95539110366829 3.6494 0.99 1614670 TimTec1_000908 CC1CCCCN1S(=O)(=O)c2ccc(N)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 J07 compound treatment 0.0 0.0217 0.05 0.421 0.432 1.19 0.1 0.12015785764623 0.247541127099694 0.8569 0.7068 1620705 TimTec1_000909 CC1CC2=C(CC1(CO)CO)C(C)(C)CCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 J08 compound treatment 0.261 0.283 0.66 0.478 0.489 1.34 0.156 0.17615785764623 0.362908556156197 1.3685 0.8878 1432678 TimTec1_000910 Nc1cccc(c1)c2nc3ccccc3o2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 J09 compound treatment 0.192 0.214 0.5 -0.033 -0.0225 -0.06 0.094 0.11415785764623 0.235180331129354 0.3903 0.6991 1679574 TimTec1_000911 Brc1ccc(cc1)C(=O)N2CCC(Cc3ccccc3)CC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 J10 compound treatment 0.273 0.295 0.69 0.227 0.238 0.65 0.531 0.55115785764623 1.13545830430242 1.4326 0.9668 1513995 TimTec1_000912 CCCc1ccc(O)c(N)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 J11 compound treatment 0.261 0.283 0.66 0.25 0.261 0.72 0.265 0.28515785764623 0.587463016284034 1.1364 0.9968 1491173 TimTec1_000913 CC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4=O)C3CC=C2C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 J12 compound treatment 0.286 0.308 0.72 0.13 0.141 0.39 0.106 0.12615785764623 0.259901923070033 0.7909 0.9191 3082639 TimTec1_000914 OC1(CCCCC1)/C=C/CN2CCCCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 J13 compound treatment 0.135 0.157 0.37 -0.217 -0.206 -0.57 -0.115 -0.0948421423537703 -0.195387395170811 -0.2276 -0.3232 3179906 TimTec1_000915 CC[C@]1(CCCN2CC[C@]3([C@H]4CC1)c5cccc(OC)c5N4C(=O)C)[C@@H]23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 J14 compound treatment 1.926 1.95 3.19 1.419 1.43 3.27 1.857 1.87715785764623 2.75089682959282 5.3181 0.9972 3082641 TimTec1_000916 CC1=[N+](CCC#N)c2ccccc2C1(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 J15 compound treatment 0.32 0.342 0.8 0.333 0.344 0.94 0.31 0.33015785764623 0.680168986061581 1.4017 0.9912 1205123 TimTec1_000917 Cc1cccc(SCC(=O)Nc2ccc3OCCOc3c2)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 J16 compound treatment 0.031 0.0527 0.12 0.435 0.446 1.22 0.393 0.41315785764623 0.851159996984613 1.2697 0.8487 3082643 TimTec1_000918 SC(=S)N1CCCCC1c2cccnc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 J17 compound treatment 0.269 0.291 0.68 -0.045 -0.0345 -0.09 0.357 0.37715785764623 0.776995221162575 0.7887 0.7589 3209348 TimTec1_000919 CCOc1ccc(cc1)C(=O)CC(N)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 J18 compound treatment 0.087 0.109 0.26 0.136 0.147 0.4 -0.185 -0.16484214235377 -0.33959668149144 0.184 0.3142 1146682 TimTec1_000920 O=C1N(CCN2CC3CC(C2)c4cccc(=O)n4C3)C(=O)c5ccccc15 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 J19 compound treatment 0.364 0.386 0.91 0.286 0.297 0.81 0.452 0.47215785764623 0.972707824026286 1.5558 0.9974 1708504 TimTec1_000921 NCCOc1ccc(Cl)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 J20 compound treatment -0.087 -0.0653 -0.15 -0.261 -0.25 -0.69 -0.143 -0.12284214235377 -0.253071109699062 -0.6322 -0.8438 1179648 TimTec1_000922 CN(C)c1ccc(cc1)C2NC(=S)NC(=C2C(=O)OCCc3ccccc3)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 J21 compound treatment 0.292 0.314 0.74 0.261 0.272 0.75 0.323 0.34315785764623 0.706950710663984 1.2649 0.9997 3082646 TimTec1_000923 NC(=N)SCc1csc(N)n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 J22 compound treatment 0.471 0.493 1.16 0.105 0.116 0.32 0.1 0.12015785764623 0.247541127099694 0.9953 0.8113 3082648 TimTec1_000924 C(Sc1cccc2cccnc12)c3nnc(o3)c4cccs4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 J23 mock treatment 0.087 0.109 0.26 0.0 0.0105 0.03 0.314 0.33415785764623 0.688409516708474 0.5618 0.7644 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 J24 mock treatment -0.185 -0.163 -0.38 -0.043 -0.0325 -0.09 0.021 0.0411578576462297 0.0847906468235548 -0.2244 -0.5561 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 K01 compound treatment 0.744 0.766 1.8 0.043 0.0535 0.15 0.3 0.32015785764623 0.659567659444348 1.5057 0.7827 1262368 TimTec1_000925 CC(C)(C)NC(=O)CC(c1ccccc1)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 K02 compound treatment 0.444 0.466 1.1 0.333 0.344 0.94 0.474 0.49415785764623 1.0180307425842 1.7652 0.9982 1207448 TimTec1_000926 CCc1nc2n(ncc2c(=O)n1CCc3ccccc3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 K03 compound treatment 0.154 0.176 0.41 0.08 0.0905 0.25 -0.167 -0.14684214235377 -0.302514293580421 0.2076 0.3645 1458877 TimTec1_000927 COc1ccc(cc1S(=O)(=O)Nc2ccc(Cl)cc2)C(=O)Nc3ccc(Cl)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 K04 compound treatment 0.087 0.109 0.26 0.0 0.0105 0.03 0.533 0.55315785764623 1.13957856962587 0.8222 0.7038 3082651 TimTec1_000928 COc1ccc(cc1N)S(=O)(=O)C=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 K05 compound treatment 0.04 0.0617 0.15 0.227 0.238 0.65 -0.143 -0.12284214235377 -0.253071109699062 0.3145 0.4399 3209349 TimTec1_000929 O=C1CCCC(Cn2cncn2)C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 K06 compound treatment 0.2 0.222 0.52 0.143 0.154 0.42 0.083 0.10315785764623 0.212518871850398 0.6673 0.9484 1111413 TimTec1_000930 O=C(N(c1ccccc1)c2ccccc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 K07 compound treatment 0.143 0.165 0.39 0.19 0.201 0.55 0.088 0.10815785764623 0.222819535159014 0.6704 0.945 3082653 TimTec1_000931 CCC1=CC(NC(=S)N1)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 K08 compound treatment 0.188 0.21 0.49 0.381 0.392 1.08 0.023 0.0431578576462297 0.0889109121470014 0.9572 0.8065 3209350 TimTec1_000932 Oc1ccccc1/C=N/c2cccc3ccccc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 K09 compound treatment 0.565 0.587 1.38 0.435 0.446 1.22 0.457 0.47715785764623 0.983008487334903 2.0711 0.9908 3082655 TimTec1_000933 CCc1ccc(OCCNC(=O)c2ccco2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 K10 compound treatment -0.24 -0.218 -0.51 -0.115 -0.104 -0.29 -0.205 -0.18484214235377 -0.380799334725905 -0.6821 -0.9732 1604140 TimTec1_000934 Clc1ccc(cc1)S(=O)(=O)N2CCc3ccccc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 K11 compound treatment 0.455 0.477 1.12 0.13 0.141 0.39 0.385 0.40515785764623 0.834678935690827 1.3523 0.9324 1651876 TimTec1_000935 CNC(=O)CSc1c([nH]c2ccccc12)c3cccs3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 K12 compound treatment 0.885 0.907 2.13 0.37 0.381 1.05 0.85 0.87015785764623 1.79264062339215 2.8701 0.9644 3082657 TimTec1_000936 Cc1onc(c1C(=O)NC2=NCCS2)c3ccccc3Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 K13 compound treatment 0.889 0.911 2.14 0.405 0.416 1.14 0.667 0.68715785764623 1.41563634629679 2.7134 0.9656 3209351 TimTec1_000937 Clc1ccc(/C=N\n2cnnc2)c(Cl)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 K14 compound treatment 0.379 0.401 0.94 0.0 0.0105 0.03 0.65 0.67015785764623 1.38061409104749 1.358 0.8122 1479829 TimTec1_000938 Brc1ccc(cc1)S(=O)(=O)NCC2CCCO2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 K15 compound treatment 0.04 0.0617 0.15 0.12 0.131 0.36 -0.116 -0.0958421423537703 -0.197447527832534 0.1768 0.4071 3209352 TimTec1_000939 COc1ccc(/C=N/c2ccc(Br)cc2)cc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 K16 compound treatment 0.125 0.147 0.34 0.565 0.576 1.58 0.222 0.24215785764623 0.498877311829933 1.4003 0.8267 1308008 TimTec1_000940 CCN(c1ccccc1)S(=O)(=O)c2ccc(C)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 K17 compound treatment 0.333 0.355 0.83 0.087 0.0975 0.27 0.097 0.11715785764623 0.241360729114524 0.7758 0.8535 1918619 TimTec1_000941 CCOC(=O)c1ccc(/N=C/c2ccc(Cl)cc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 K18 compound treatment 0.308 0.33 0.78 0.227 0.238 0.65 0.077 0.0971578576462297 0.200158075880058 0.9401 0.9099 1453153 TimTec1_000942 COC(=O)c1cc(NC(=O)c2ccco2)cc(c1)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 K19 compound treatment 0.862 0.884 2.08 0.174 0.185 0.51 0.0 0.0201578576462297 0.0415278609273661 1.5169 0.7088 3209353 TimTec1_000943 Nc1nc2c3cc4CCCc4nc3sc2c(c1C#N)c5ccc(Br)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 K20 compound treatment 0.391 0.413 0.97 0.25 0.261 0.72 0.036 0.0561578576462297 0.115692636749404 1.0406 0.8588 1246610 TimTec1_000944 Cc1cccc(N2C(=O)c3ccc(cc3C2=O)C(=O)Nc4c[nH]c(=O)[nH]c4=O)c1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 K21 compound treatment 0.962 0.984 2.31 1.286 1.3 3.13 0.806 0.82615785764623 1.70199478627633 4.1283 0.971 1512817 TimTec1_000945 Cc1ccc(cc1)n2c(C)nc3sc4CCCc4c3c2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 K22 compound treatment 0.04 0.0617 0.15 -0.077 -0.0665 -0.18 -0.088 -0.0678421423537703 -0.139763813304282 -0.1024 -0.3766 3209354 TimTec1_000946 NC(=O)C(C(C(C#N)C#N)c1ccccc1Cl)[n+]2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 K23 mock treatment 0.043 0.0647 0.15 0.087 0.0975 0.27 0.088 0.10815785764623 0.222819535159014 0.3712 0.9761 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 K24 mock treatment -0.074 -0.0523 -0.12 0.154 0.165 0.45 0.39 0.41015785764623 0.844979598999443 0.6778 0.7015 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 L01 compound treatment -0.176 -0.154 -0.36 -0.133 -0.122 -0.34 0.088 0.10815785764623 0.222819535159014 -0.2753 -0.507 1381598 TimTec1_000947 NC(=O)c1c(c(C#N)c(N)[nH]c1=S)c2cccc(Br)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 L02 compound treatment 0.8 0.822 1.93 0.72 0.731 2.01 0.6 0.62015785764623 1.27760745796133 3.0125 0.9827 1609999 TimTec1_000948 COC(=O)C1CCCN1S(=O)(=O)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 L03 compound treatment 0.087 0.109 0.26 0.083 0.0935 0.26 0.139 0.15915785764623 0.327886300906901 0.4853 0.9928 1730347 TimTec1_000949 Cc1cccc(c1)C(=O)Nc2ccc3[nH]c(O)nc3c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 L04 compound treatment 0.292 0.314 0.74 0.455 0.466 1.28 0.154 0.17415785764623 0.35878829083275 1.3717 0.9026 1111506 TimTec1_000950 OC(=O)CCc1ccc(F)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 L05 compound treatment 0.182 0.204 0.48 0.12 0.131 0.36 0.206 0.22615785764623 0.465915189242361 0.7527 0.9924 3209355 TimTec1_000951 FC(F)(F)c1cc(nc2c(Cl)c(nn12)C(=O)N3CCCc4ccccc34)c5cccs5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 L06 compound treatment 0.308 0.33 0.78 -0.04 -0.0295 -0.08 0.105 0.12515785764623 0.25784179040831 0.5499 0.6696 1321261 TimTec1_000952 CC(CO)(CO)NS(=O)(=O)c1ccccc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 L07 compound treatment -0.933 -0.911 -2.14 -0.217 -0.206 -0.57 -0.083 -0.0628421423537703 -0.129463149995666 -1.6401 -0.7383 3209356 TimTec1_000953 CCOC(=O)C1=C(N)n2c(=O)/c(=C\c3ccco3)/sc2=C(C1c4ccco4)C(=O)OCC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 L08 compound treatment 0.5 0.522 1.23 0.462 0.473 1.3 0.405 0.42515785764623 0.875881588925292 1.9638 0.987 1024363 TimTec1_000954 Nc1ccc(cc1)c2nc3ccccc3s2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 L09 compound treatment 0.321 0.343 0.81 0.231 0.242 0.66 0.471 0.49115785764623 1.01185034459903 1.4328 0.9854 1663099 TimTec1_000955 CCN(C(=O)c1cccc(c1)C(=O)N(CC)c2ccccc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 L10 compound treatment 1.111 1.13 2.53 1.75 1.76 3.57 1.286 1.30615785764623 2.36754026294274 4.8879 0.9827 1061459 TimTec1_000956 CN(c1ccccc1)S(=O)(=O)c2ccc(Cl)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 L11 compound treatment -0.259 -0.237 -0.56 0.222 0.233 0.64 -0.189 -0.16884214235377 -0.347837212138333 -0.1543 -0.1682 1730887 TimTec1_000957 CCOC(=O)c1csc(N)n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 L12 compound treatment 0.432 0.454 1.07 0.29 0.301 0.83 0.126 0.14615785764623 0.301104576304499 1.2668 0.9162 1709522 TimTec1_000958 O=C(OC1(CCCCC1)C#CCN2CCCCC2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 L13 compound treatment -0.029 -0.00735 -0.02 0.097 0.108 0.3 -0.167 -0.14684214235377 -0.302514293580421 -0.014 -0.0331 1685514 TimTec1_000959 CCC1(CCCN2CCC3(C4CC1)c5ccc(OC)c(O)c5N4C(=O)C)C23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 L14 compound treatment 0.24 0.262 0.62 -0.125 -0.114 -0.31 0.111 0.13115785764623 0.27020258637865 0.3298 0.4444 1920479 TimTec1_000960 Oc1ccc(/C=N/c2nccs2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 L15 compound treatment 0.208 0.23 0.54 -0.043 -0.0325 -0.09 -0.037 -0.0168421423537703 -0.0346970475563951 0.2404 0.4381 3082723 TimTec1_000961 CC(C)Cn1c(SCC(=O)c2ccc(Cl)cc2)nc3ccccc3c1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 L16 compound treatment 0.167 0.189 0.44 0.565 0.576 1.58 0.607 0.62715785764623 1.29202838659339 1.9152 0.9165 3209357 TimTec1_000962 Oc1ccc(/C=N/CC2CCCN3CCCCC23)c(O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 L17 compound treatment 0.167 0.189 0.44 0.36 0.371 1.02 0.323 0.34315785764623 0.706950710663984 1.2522 0.9511 3082725 TimTec1_000963 OC(=O)C(CC(=O)c1ccc(Cl)cc1)NC2CC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 L18 compound treatment 0.16 0.182 0.43 0.304 0.315 0.86 -0.222 -0.20184214235377 -0.415821589975201 0.5056 0.4816 1466736 TimTec1_000964 O=C1N(CCN2CCCCC2)C(=O)c3ccccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 L19 compound treatment 0.033 0.0547 0.13 0.455 0.466 1.28 0.071 0.0911578576462297 0.187797279909719 0.9212 0.709 3082726 TimTec1_000965 CC(=O)NCCOc1ccccc1Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 L20 compound treatment 0.571 0.593 1.39 0.615 0.626 1.72 0.129 0.14915785764623 0.307284974289669 1.9747 0.8838 3209478 TimTec1_000966 COC(=O)C1=C(C)N(C)C(=O)NC1c2ccc(OC)c(Br)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 L21 compound treatment 0.065 0.0867 0.2 0.179 0.19 0.52 -0.059 -0.0388421423537703 -0.0800199661143071 0.3722 0.6588 3082728 TimTec1_000967 COc1cccc(c1)c2csc3[nH]cnc(=O)c23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 L22 compound treatment 1.0 1.02 2.4 1.0 1.01 2.78 0.806 0.82615785764623 1.70199478627633 3.9734 0.9817 1136019 TimTec1_000968 CN(C)c1ccc(cc1)C2NCC(CSc3nc4ccccc4s3)O2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 L23 mock treatment 0.0 0.0217 0.05 0.2 0.211 0.58 -0.086 -0.0658421423537703 -0.135643547980836 0.2851 0.4781 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 L24 mock treatment -0.086 -0.0643 -0.15 -0.038 -0.0275 -0.08 0.039 0.0591578576462297 0.121873034734574 -0.0606 -0.2906 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 M01 compound treatment 0.421 0.443 1.04 0.077 0.0875 0.24 0.226 0.24615785764623 0.507117842476826 1.0329 0.8731 1453808 TimTec1_000969 O=C(CC(c1ccccc1)c2ccccc2)NC3CCCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 M02 compound treatment 0.833 0.855 2.01 0.727 0.738 2.03 1.417 1.43715785764623 2.46997449229071 3.7569 0.9952 1706729 TimTec1_000970 Cc1csc(NC(=O)CSc2nc(ccc2C#N)C3(CC4CC5CC(C4)C3)C5)n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 M03 compound treatment 0.308 0.33 0.78 0.167 0.178 0.49 0.429 0.44915785764623 0.925324772806651 1.2636 0.9704 1282202 TimTec1_000971 CC1CN(CC(C)O1)S(=O)(=O)c2cccc(c2)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 M04 compound treatment 0.346 0.368 0.86 0.333 0.344 0.94 -0.345 -0.32484214235377 -0.669217907367164 0.658 0.4555 3082794 TimTec1_000972 Nc1ccc(Cc2ccc(N)c(C#N)c2)cc1C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 M05 compound treatment 0.0 0.0217 0.05 0.105 0.116 0.32 0.25 0.27015785764623 0.556561026358185 0.534 0.8308 3209479 TimTec1_000973 FC(F)(F)c1cc(nc2c(cnn12)C(=O)NCC=C)c3cccs3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 M06 compound treatment 0.316 0.338 0.79 0.19 0.201 0.55 -0.019 0.0011578576462297 0.00238534035462384 0.7781 0.8049 1356106 TimTec1_000974 CN(C)c1cc(O)c(C(=S)Nc2ccccc2)c(c1)N(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 M07 compound treatment 0.318 0.34 0.8 0.143 0.154 0.42 -0.4 -0.37984214235377 -0.782525203761944 0.2531 0.2118 1632278 TimTec1_000975 CC(Sc1ncnc2[nH]cnc12)c3ccccc3Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 M08 compound treatment 0.182 0.204 0.48 0.0 0.0105 0.03 -0.036 -0.0158421423537703 -0.0326369148946718 0.2745 0.5706 3082797 TimTec1_000976 COc1ccc(/C=N/c2ccccc2C(=O)O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 M09 compound treatment -0.087 -0.0653 -0.15 -0.182 -0.171 -0.47 -0.129 -0.10884214235377 -0.224229252434936 -0.4902 -0.9012 3209480 TimTec1_000977 Cc1ccccc1OCCNC(=O)c2ccco2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 M10 compound treatment 0.464 0.486 1.14 0.391 0.402 1.1 0.548 0.56815785764623 1.17048055955172 1.9724 0.9997 1332157 TimTec1_000978 COc1ccc(NC(=O)c2cccc(C)c2)c(OC)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 M11 compound treatment 2.542 2.56 3.5 1.565 1.58 3.41 4.344 4.36415785764623 3.52845627954959 6.0266 0.9999 3209481 TimTec1_000979 NNC(=O)CCCSc1nc2ccccc2s1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 M12 compound treatment 0.0 0.0217 0.05 -0.048 -0.0375 -0.1 0.225 0.24515785764623 0.505057709815103 0.2616 0.505 3082799 TimTec1_000980 Cc1ccccc1C(=O)NC#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 M13 compound treatment 1.029 1.05 2.44 0.143 0.154 0.42 0.643 0.66315785764623 1.36619316241543 2.4398 0.8633 1494508 TimTec1_000981 Cc1ccc(NC(=O)n2ccnc2)cc1NC(=O)n3ccnc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 M14 compound treatment 0.2 0.222 0.52 0.318 0.329 0.9 0.111 0.13115785764623 0.27020258637865 0.9783 0.9083 1306757 TimTec1_000982 CN(C1CCCCC1)S(=O)(=O)c2cc(Cl)ccc2Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 M15 compound treatment 0.333 0.355 0.83 -0.292 -0.281 -0.77 0.25 0.27015785764623 0.556561026358185 0.3565 0.2815 3082802 TimTec1_000983 COc1ccc(/C=N/c2ccc(Br)cc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 M16 compound treatment -0.148 -0.126 -0.3 -0.19 -0.179 -0.49 -0.103 -0.0828421423537703 -0.170665803230131 -0.5548 -0.9239 1154044 TimTec1_000984 COc1ccc(cc1)S(=O)(=O)N2CCc3ccccc3C2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 M17 compound treatment -0.069 -0.0473 -0.11 -0.2 -0.189 -0.52 -0.04 -0.0198421423537703 -0.0408774455415649 -0.3885 -0.7276 3082804 TimTec1_000985 Fc1ccc(/C=N/c2ccc3ccccc3c2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 M18 compound treatment 0.476 0.498 1.17 0.429 0.44 1.21 0.006 0.0261578576462297 0.0538886568977057 1.4043 0.8345 1441763 TimTec1_000986 CCOC(=O)c1ccc(NC(=O)c2ccco2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 M19 compound treatment -0.123 -0.101 -0.24 -0.381 -0.37 -1.02 -0.37 -0.34984214235377 -0.720721223910246 -1.1414 -0.8989 1358509 TimTec1_000987 CN1CCc2nc3sc(C(=O)C(C)(C)C)c(N)c3cc2C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 M20 compound treatment 0.083 0.105 0.25 0.19 0.201 0.55 -0.156 -0.13584214235377 -0.279852834301465 0.2987 0.449 1432076 TimTec1_000988 Clc1ccc(NC(=O)CCN2CCCCC2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 M21 compound treatment 0.036 0.0577 0.14 -0.167 -0.156 -0.43 0.065 0.0851578576462297 0.175436483939379 -0.0686 -0.1418 1556893 TimTec1_000989 CCOC(=O)c1cnn(c1NC(=O)C(C)(C)C)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 M22 compound treatment 0.04 0.0617 0.15 0.333 0.344 0.94 0.333 0.35315785764623 0.727552037281216 1.0488 0.8736 3209482 TimTec1_000990 C[C@]1(O)NC(=C(C#N)C(C1[n+]2ccccc2)c3ccc(Cl)cc3)S 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 M23 mock treatment 0.208 0.23 0.54 0.095 0.106 0.29 0.067 0.0871578576462297 0.179556749262825 0.583 0.9125 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 M24 mock treatment -0.045 -0.0233 -0.05 -0.045 -0.0345 -0.09 0.167 0.18715785764623 0.385570015435153 0.1362 0.3399 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 N01 compound treatment 0.917 0.939 2.21 0.609 0.62 1.7 0.333 0.35315785764623 0.727552037281216 2.6778 0.9293 1633893 TimTec1_000991 Oc1cccc(c1)C2=NC(=O)c3ccccc3Nc4ccccc24 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 N02 compound treatment 0.75 0.772 1.82 -0.222 -0.211 -0.58 0.054 0.0741578576462297 0.152775024660423 0.8008 0.4188 1083978 TimTec1_000992 CCOC(=O)Nc1ccc(Cl)c(Cl)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 N03 compound treatment 0.067 0.0887 0.21 0.476 0.487 1.34 0.286 0.30615785764623 0.630725802180222 1.2564 0.8416 1379055 TimTec1_000993 CC(=O)OC1C2CCC1C(CC2)N3CCCCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 N04 compound treatment 0.419 0.441 1.04 0.4 0.411 1.13 0.033 0.0531578576462297 0.109512238764234 1.313 0.8549 1041245 TimTec1_000994 NNC(=O)CCc1ccccc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 N05 compound treatment -0.346 -0.324 -0.76 -0.28 -0.269 -0.74 0.25 0.27015785764623 0.556561026358185 -0.5467 -0.4555 1709635 TimTec1_000995 O=C(Nc1ccccc1)OC2C3CCCC2C(CC3)N4CCCCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 N06 compound treatment 0.136 0.158 0.37 0.136 0.147 0.4 0.111 0.13115785764623 0.27020258637865 0.6026 0.9871 1189065 TimTec1_000996 Cc1ccc(C)c(NS(=O)(=O)c2ccccc2)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 N07 compound treatment 0.273 0.295 0.69 0.3 0.311 0.85 -0.088 -0.0678421423537703 -0.139763813304282 0.8122 0.7329 1163480 TimTec1_000997 CC(=O)NC1C(=O)N(Cc2ccccc2)c3ccccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 N08 compound treatment 0.773 0.795 1.87 0.591 0.602 1.65 0.828 0.84815785764623 1.74731770483424 3.0424 0.9987 1111758 TimTec1_000998 Nc1ccc(cc1)c2nc3ccccc3[nH]2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 N09 compound treatment -0.043 -0.0213 -0.05 0.217 0.228 0.63 0.086 0.10615785764623 0.218699269835568 0.4583 0.6898 1140426 TimTec1_000999 CN(Cc1ccccc1)C(=O)c2cccc(c2)C(=O)N(C)Cc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 N10 compound treatment 1.421 1.44 2.83 0.789 0.8 2.2 0.811 0.83115785764623 1.71229544958494 3.889 0.98 1327404 TimTec1_001000 COc1ccc(cc1)C(=O)NC(c2ccccc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 N11 compound treatment 0.522 0.544 1.28 0.571 0.582 1.6 0.4 0.42015785764623 0.865580925616676 2.1607 0.9723 3209483 TimTec1_001001 COCC(=O)Nc1cc(Sc2ccccc2)ccc1N=C(NC(=O)C)NC(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 N12 compound treatment 0.321 0.343 0.81 0.682 0.693 1.9 0.609 0.62915785764623 1.29614865191684 2.3124 0.9479 1566798 TimTec1_001002 CCC(CC)(CN(C)C)OC(=O)c1ccccc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 N13 compound treatment 0.485 0.507 1.19 0.273 0.284 0.78 0.4 0.42015785764623 0.865580925616676 1.6377 0.9828 3209484 TimTec1_001003 CCCN1CC2(COC)CC[C@H](OC)[C@]3(CC[C@H](COC)[C@@H](O)C[C@@](C)(O)C4(O)[C@@H](OC)[C@@H]32)[C@@H]14 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 N14 compound treatment 0.28 0.302 0.71 0.435 0.446 1.22 0.375 0.39515785764623 0.814077609073594 1.5865 0.9718 3082877 TimTec1_001004 Clc1ccc(/C=N/c2ccccn2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 N15 compound treatment -0.034 -0.0123 -0.03 0.636 0.647 1.78 -0.172 -0.15184214235377 -0.312814956889037 0.8283 0.4591 3082878 TimTec1_001005 OC(=O)C(CC(=O)c1ccc(cc1)C2CCCCC2)N3CCN(CC3)c4cccc(Cl)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 N16 compound treatment -0.533 -0.511 -1.2 -0.48 -0.469 -1.29 0.121 0.14115785764623 0.290803912995882 -1.2714 -0.7112 1649522 TimTec1_001006 O=C1NC(=O)C(CC2CCCN3CCCCC23)C(=O)N1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 N17 compound treatment -0.047 -0.0253 -0.06 0.0 0.0105 0.03 -0.167 -0.14684214235377 -0.302514293580421 -0.1924 -0.6211 3209485 TimTec1_001007 CN(C)/C=N/c1n[nH]c(Nc2ccc(C)c(C)c2)n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 N18 compound treatment -0.286 -0.264 -0.62 -0.048 -0.0375 -0.1 -0.296 -0.27584214235377 -0.568271406942723 -0.7465 -0.8797 1153859 TimTec1_001008 C[N+]12CCCCC2C(CN3C(=O)c4ccccc4C3=O)CCC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 N19 compound treatment 0.318 0.34 0.8 0.348 0.359 0.99 0.036 0.0561578576462297 0.115692636749404 1.0969 0.8612 3082882 TimTec1_001009 CC(=O)NCCOc1ccc(cc1)C2CCCCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 N20 compound treatment 0.091 0.113 0.27 -0.042 -0.0315 -0.09 0.033 0.0531578576462297 0.109512238764234 0.1663 0.5554 1577050 TimTec1_001010 CCc1ccc(cc1)C2C(=C(C)NC3=C2C(=O)CC(C)(C)C3)C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 N21 compound treatment 0.038 0.0597 0.14 -0.28 -0.269 -0.74 0.114 0.13415785764623 0.276382984363819 -0.1869 -0.2328 3082884 TimTec1_001011 COC(=O)c1ccccc1N(C)S(=O)(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 N22 compound treatment 1.1 1.12 2.52 0.8 0.811 2.23 1.0 1.02015785764623 2.10166052265064 3.953 0.9971 3209486 TimTec1_001012 CN(C)c1ccc(cc1)C2NCC(CSc3nc(cc(c3C#N)C(F)(F)F)c4cccs4)O2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 N23 mock treatment -0.16 -0.138 -0.33 0.091 0.102 0.28 0.07 0.0901578576462297 0.185737147247995 0.0804 0.1721 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 N24 mock treatment 0.2 0.222 0.52 -0.095 -0.0845 -0.23 0.184 0.20415785764623 0.420592270684449 0.4099 0.5782 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 O01 compound treatment 0.44 0.462 1.09 0.346 0.357 0.98 0.25 0.27015785764623 0.556561026358185 1.514 0.9674 1716121 TimTec1_001013 Clc1ccc(NC(=O)CC(c2ccccc2)c3ccccc3)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 O02 compound treatment 0.517 0.539 1.27 0.286 0.297 0.81 0.864 0.88415785764623 1.82148248065628 2.2537 0.9534 3209487 TimTec1_001014 CCOC(=O)C(C)Sc1nc(ccc1C#N)c2cccs2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 O03 compound treatment 0.12 0.142 0.33 -0.12 -0.109 -0.3 0.0 0.0201578576462297 0.0415278609273661 0.0427 0.0948 1595818 TimTec1_001015 O=S(=O)(NC1CCCCC1)c2cccc(c2)c3nnc(o3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 O04 compound treatment -0.167 -0.145 -0.34 -0.16 -0.149 -0.41 -0.176 -0.15584214235377 -0.32105548753593 -0.6199 -0.9943 1004440 TimTec1_001016 COC(=O)c1ccc(cc1)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 O05 compound treatment 0.24 0.262 0.62 0.6 0.611 1.68 0.125 0.14515785764623 0.299044443642775 1.4966 0.826 1455776 TimTec1_001017 OC(=O)CCC(=O)Nc1ccc(Cc2ccncc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 O06 compound treatment 0.032 0.0537 0.13 0.0 0.0105 0.03 0.138 0.15815785764623 0.325826168245178 0.2777 0.7921 3082886 TimTec1_001018 COC1OC(C)C(OCc2ccccc2)C(O)C1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 O07 compound treatment 0.065 0.0867 0.2 0.087 0.0975 0.27 0.121 0.14115785764623 0.290803912995882 0.4403 0.9897 1682147 TimTec1_001019 CN(C)C(=O)CSc1nnc(N)s1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 O08 compound treatment 0.28 0.302 0.71 0.083 0.0935 0.26 0.03 0.0501578576462297 0.103331840779064 0.6178 0.8109 3082888 TimTec1_001020 OC(=O)c1ccccc1/N=C/c2ccccc2Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 O09 compound treatment 0.5 0.522 1.23 0.44 0.451 1.24 0.5 0.52015785764623 1.071594191789 2.0419 0.9979 1398146 TimTec1_001021 O=C(CC1c2ccccc2Oc3ccccc13)Nc4ccccn4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 O10 compound treatment 0.52 0.542 1.27 0.2 0.211 0.58 0.306 0.32615785764623 0.671928455414688 1.4576 0.939 3082890 TimTec1_001022 CCN(c1cccc(C)c1)c2ccccc2C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 O11 compound treatment 0.0 0.0217 0.05 -0.261 -0.25 -0.69 -0.167 -0.14684214235377 -0.302514293580421 -0.5426 -0.7201 3209488 TimTec1_001023 NC1=NN(C(=O)C1)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 O12 compound treatment 0.343 0.365 0.86 0.04 0.0505 0.14 0.075 0.0951578576462297 0.196037810556612 0.6886 0.773 1608079 TimTec1_001024 COc1ccc(cc1)C(=O)N(CC#N)CC#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 O13 compound treatment 0.17 0.192 0.45 0.12 0.131 0.36 0.179 0.19915785764623 0.410291607375832 0.7043 0.9957 1340354 TimTec1_001025 CC(=O)Nc1ccc(cc1)S(=O)(=O)CCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 O14 compound treatment 0.259 0.281 0.66 0.375 0.386 1.06 0.302 0.32215785764623 0.663687924767795 1.376 0.9733 1049845 TimTec1_001026 O=S(=O)(N1CCN(CC1)c2ccccc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 O15 compound treatment 0.417 0.439 1.03 0.769 0.78 2.14 0.1 0.12015785764623 0.247541127099694 1.9754 0.8264 3209489 TimTec1_001027 CC(=O)Nc1ccc(/N=C/c2cccc3ccccc23)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 O16 compound treatment 0.043 0.0647 0.15 0.04 0.0505 0.14 0.063 0.0831578576462297 0.171316218615932 0.2669 0.9963 1685172 TimTec1_001028 CCc1ccc(NS(=O)(=O)c2ccc(OC)cc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 O17 compound treatment 0.2 0.222 0.52 0.381 0.392 1.08 0.152 0.17215785764623 0.354668025509304 1.127 0.9037 1709515 TimTec1_001029 CC(NC(=O)c1sc2nc(C)cc(C)c2c1N)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 O18 compound treatment -0.033 -0.0113 -0.03 0.13 0.141 0.39 0.133 0.15315785764623 0.315525504936562 0.3897 0.7804 3209490 TimTec1_001030 NC1=C(C#N)C(c2cccc(F)c2)n3c(=O)/c(=C\c4cccc(F)c4)/sc3=C1C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 O19 compound treatment -1.359 -1.34 -3.15 -0.565 -0.554 -1.52 -0.2 -0.17984214235377 -0.370498671417289 -2.9099 -0.8278 1220431 TimTec1_001031 Cc1ccc(o1)C2C(=C(N)Oc3c2c(=O)oc4ccccc34)C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 O20 compound treatment 0.014 0.0357 0.08 -0.091 -0.0805 -0.22 0.5 0.52015785764623 1.071594191789 0.5395 0.4916 3209602 TimTec1_001032 CC1(C)NCCC21C(=O)N(Cc3ccccc3)c4ccccc42 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 O21 compound treatment -0.038 -0.0163 -0.04 -0.037 -0.0265 -0.07 -0.474 -0.45384214235377 -0.934975020729466 -0.604 -0.6435 1707435 TimTec1_001033 CCN(CC)C(=O)c1c(NC(=O)c2cccs2)sc3CCCCc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 O22 compound treatment -0.731 -0.709 -1.67 -0.333 -0.322 -0.89 -0.647 -0.62684214235377 -1.29137797120759 -2.2206 -0.9703 1398816 TimTec1_001034 NC1=C(C#N)C(c2ccoc2)c3c([nH]nc3O1)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 O23 mock treatment 0.12 0.142 0.33 0.0 0.0105 0.03 -0.059 -0.0388421423537703 -0.0800199661143071 0.1629 0.4737 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 O24 mock treatment -0.034 -0.0123 -0.03 -0.24 -0.229 -0.63 -0.156 -0.13584214235377 -0.279852834301465 -0.5424 -0.7855 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 P01 compound treatment -0.121 -0.0993 -0.23 0.355 0.366 1.0 0.03 0.0501578576462297 0.103331840779064 0.5046 0.4869 1265807 TimTec1_001035 O=c1cc(c2ccccc2)n(cn1)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 P02 compound treatment -0.24 -0.218 -0.51 -0.08 -0.0695 -0.19 -0.052 -0.0318421423537703 -0.0655990374822442 -0.4446 -0.8056 3209603 TimTec1_001036 CN1C2C(N=C1OCC=C)N(C)C(=O)N(C)C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 P03 compound treatment 0.167 0.189 0.44 0.28 0.291 0.8 -0.05 -0.0298421423537703 -0.0614787721587977 0.6817 0.7446 1404718 TimTec1_001037 COc1cc(ccc1O)C2OCC3C(C)C=C(C)C2C3C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 P04 compound treatment -0.2 -0.178 -0.42 -0.045 -0.0345 -0.09 -0.09 -0.0698421423537703 -0.143884078627729 -0.38 -0.8378 3082971 TimTec1_001038 CN1CN(C(=C1)c2ccccc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 P05 compound treatment 0.24 0.262 0.62 0.28 0.291 0.8 0.086 0.10615785764623 0.218699269835568 0.9426 0.9138 1591413 TimTec1_001039 CC1C=C(C)C2C(C)C1(COC(=O)Nc3ccccc3)COC2c4cccnc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 P06 compound treatment -0.167 -0.145 -0.34 -0.273 -0.262 -0.72 0.806 0.82615785764623 1.70199478627633 0.3689 0.1962 1353881 TimTec1_001040 C=CCC1(C2CCCC2)C(=O)NC(=O)NC1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 P07 compound treatment -0.254 -0.232 -0.55 -0.652 -0.641 -1.76 -0.133 -0.11284214235377 -0.232469783081829 -1.4674 -0.7889 3082974 TimTec1_001041 N(=c/1\[nH]n(c[n+]1c2ccccc2)c3ccccc3)\c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 P08 compound treatment 0.2 0.222 0.52 0.37 0.381 1.05 0.536 0.55615785764623 1.14575896761104 1.5663 0.9571 1117800 TimTec1_001042 Nc1ccc2oc(nc2c1)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 P09 compound treatment -0.5 -0.478 -1.13 -0.033 -0.0225 -0.06 0.0 0.0201578576462297 0.0415278609273661 -0.6613 -0.5864 3209604 TimTec1_001043 CC1C2C(O)C3C(N(C)C)C(=C(C(=O)N)C(=O)C3(O)C(=C2Cc4c(O)cccc14)O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 P10 compound treatment 0.6 0.622 1.46 0.042 0.0525 0.14 -0.171 -0.15084214235377 -0.310754824227314 0.7483 0.4982 1446940 TimTec1_001044 CCOc1ccc(cc1)C(=O)NC2CCCCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 P11 compound treatment -0.178 -0.156 -0.37 0.083 0.0935 0.26 0.378 0.39815785764623 0.820258007058764 0.4096 0.4381 3082976 TimTec1_001045 FC(F)(F)c1cccc(/N=C/c2ccccc2)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 P12 compound treatment -1.694 -1.67 -3.93 -0.926 -0.915 -2.52 -0.5 -0.47984214235377 -0.988538469934271 -4.2944 -0.8997 3209605 TimTec1_001046 CC[N+](C)(CC)C/C=C\1/COCO1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 P13 compound treatment 0.182 0.204 0.48 0.548 0.559 1.53 0.086 0.10615785764623 0.218699269835568 1.2889 0.7944 1357190 TimTec1_001047 COc1ccc(CC(=O)N(CC#N)CC#N)cc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 P14 compound treatment 0.444 0.466 1.1 0.556 0.567 1.56 0.088 0.10815785764623 0.222819535159014 1.6599 0.8661 3082979 TimTec1_001048 C1OCc2cccc(/C=N/c3nccs3)c2O1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 P15 compound treatment 0.125 0.147 0.34 0.56 0.571 1.57 0.057 0.0771578576462297 0.158955422645593 1.1961 0.7415 3209606 TimTec1_001049 Cc1cc(C)nc(SCc2nc3ccccc3c(=O)n2c4ccc(cc4)C(F)(F)F)n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 P16 compound treatment 0.478 0.5 1.18 0.652 0.663 1.82 -0.086 -0.0658421423537703 -0.135643547980836 1.6514 0.7606 2110705 TimTec1_001050 CN(C)c1ccc(/C=N/CC2CCCN3CCCCC23)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 P17 compound treatment 0.091 0.113 0.27 0.304 0.315 0.86 0.0 0.0201578576462297 0.0415278609273661 0.676 0.747 3082982 TimTec1_001051 OC(=O)C(CC(=O)c1ccc(Br)cc1)NCCc2ccc(Cl)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 P18 compound treatment 6.957 6.98 4.41 7.762 7.77 5.24 3.944 3.96415785764623 3.45069785737623 7.5665 0.9863 3209607 TimTec1_001052 OC(=O)c1cc(/C=N/c2ccc(cc2)S(=O)(=O)NC3NC=CS3)c4OCOCc4c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 P19 compound treatment -0.19 -0.168 -0.4 0.652 0.663 1.82 0.241 0.26115785764623 0.538019832402675 1.133 0.5843 1482831 TimTec1_001053 CN(c1cccc2cccnc12)S(=O)(=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 P20 compound treatment 0.333 0.355 0.83 0.36 0.371 1.02 0.341 0.36115785764623 0.744033098575003 1.4991 0.9914 1207395 TimTec1_001054 CC(C)COC(=O)C1=C(C)N(C)C(=O)NC1c2ccc(Cl)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 P21 compound treatment -0.114 -0.0923 -0.22 0.033 0.0435 0.12 0.032 0.0521578576462297 0.107452106102511 0.0057 0.0211 3082984 TimTec1_001055 Cn1c(S)nc2sc3CC(CCc3c2c1=O)C(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 P22 compound treatment 0.581 0.603 1.42 0.654 0.665 1.83 0.844 0.86415785764623 1.78027982742181 2.9006 0.9941 3209608 TimTec1_001056 CCN(CC)C(=S)C(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 P23 mock treatment -0.029 -0.00735 -0.02 0.071 0.0815 0.22 0.125 0.14515785764623 0.299044443642775 0.292 0.7807 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2065 P24 mock treatment 0.158 0.18 0.42 -0.071 -0.0605 -0.17 -0.044 -0.0238421423537703 -0.049117976188458 0.1197 0.2622 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 A01 compound treatment 0.457 0.479 1.13 1.407 1.42 3.26 0.533 0.55315785764623 1.13957856962587 3.1915 0.8781 3209609 TimTec1_001057 FC(F)(F)c1cc(NC(=O)C(=S)N2CCCCC2)cc(c1)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 A02 compound treatment -0.25 -0.228 -0.54 -0.37 -0.359 -0.99 0.156 0.17615785764623 0.362908556156197 -0.6709 -0.5678 3082986 TimTec1_001058 CCN1C(=C(C#N)C2(CCNCC2)c3nc(C)oc13)N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 A03 compound treatment 0.04 0.0617 0.15 0.091 0.102 0.28 0.0 0.0201578576462297 0.0415278609273661 0.2688 0.8474 3082988 TimTec1_001059 Oc1cccc(/C=C\2/NC(=S)SC2=O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 A04 compound treatment -0.241 -0.219 -0.52 -0.261 -0.25 -0.69 -0.3 -0.27984214235377 -0.576511937589616 -1.0281 -0.9929 3209610 TimTec1_001060 CCCc1nc2C(C(=C(N)Nc2o1)C#N)c3cnn(c3C)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 A05 compound treatment 0.333 0.355 0.83 0.105 0.116 0.32 0.008 0.0281578576462297 0.0580089222211522 0.6985 0.7808 1135930 TimTec1_001061 O=C(NCCN1CCCCC1)Nc2cccc3ccccc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 A06 compound treatment 0.2 0.222 0.52 0.0 0.0105 0.03 0.111 0.13115785764623 0.27020258637865 0.4738 0.8058 1680573 TimTec1_001062 COc1cc(OC)cc(c1)C(C(C#N)C#N)c2nc(C)[nH]c2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 A07 compound treatment -0.068 -0.0463 -0.11 -0.043 -0.0325 -0.09 -0.036 -0.0158421423537703 -0.0326369148946718 -0.1333 -0.9218 3209611 TimTec1_001063 CCOC(=O)C(N)Cc1ccccc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 A08 compound treatment -0.44 -0.418 -0.98 -0.364 -0.353 -0.97 -0.452 -0.43184214235377 -0.889652102171554 -1.6426 -0.999 1656439 TimTec1_001064 CCN(CC)C(=S)CSc1nc(cc(c2ccco2)c1C#N)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 A09 compound treatment 0.08 0.102 0.24 0.045 0.0555 0.15 0.29 0.31015785764623 0.638966332827116 0.5951 0.8512 1709298 TimTec1_001065 COc1ccc2CCC(CC3(O)C(=O)N(C)c4ccccc43)C(=O)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 A10 compound treatment 0.286 0.308 0.72 0.0 0.0105 0.03 0.033 0.0531578576462297 0.109512238764234 0.4978 0.6796 1586331 TimTec1_001066 CC1=CC(c2ccoc2)c3c(S1)oc(N)c(C#N)c3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 A11 compound treatment 0.7 0.722 1.7 0.333 0.344 0.94 1.214 1.23415785764623 2.30654655083608 2.8568 0.9474 3083064 TimTec1_001067 Fc1ccc(CSC(=C(C#N)C#N)Nc2ccc(Br)cc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 A12 compound treatment -0.174 -0.152 -0.36 -0.125 -0.114 -0.31 0.026 0.0461578576462297 0.0950913101321712 -0.3336 -0.6861 3209612 TimTec1_001068 CCCN1CC=C2C(C#N)(C#N)C(=C(C)[C@H](c3ccc(cc3)C(=O)OC)[C@@]2(C)C1)N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 A13 compound treatment 0.545 0.567 1.33 0.13 0.141 0.39 0.088 0.10815785764623 0.222819535159014 1.1212 0.7977 1679027 TimTec1_001069 CC(C)Oc1ccc(cc1)C2C(=C(N)N(c3oc(C)nc23)c4ccccc4)C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 A14 compound treatment -0.25 -0.228 -0.54 -0.217 -0.206 -0.57 -0.185 -0.16484214235377 -0.33959668149144 -0.8337 -0.9787 3209613 TimTec1_001070 CC(C)(C)C1CC=C2[C@H](C1)[C@H](C(=C(N)C2(C#N)C#N)C#N)c3ccsc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 A15 compound treatment 0.16 0.182 0.43 0.217 0.228 0.63 -0.179 -0.15884214235377 -0.3272358855211 0.4188 0.5076 3209614 TimTec1_001071 CN1C2CCC1[C@@H]3[C@H](C(=C(N)C(C#N)(C#N)C3=C2)C#N)c4ccc(Cl)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 A16 compound treatment 0.31 0.332 0.78 0.381 0.392 1.08 0.034 0.0541578576462297 0.111572371425957 1.136 0.8518 1128630 TimTec1_001072 COc1cc(OC)cc(c1)C2SC(=C(C#N)C(=C2C#N)N)N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 A17 compound treatment 0.16 0.182 0.43 0.2 0.211 0.58 -0.021 -8.42142353770302E-4 -0.00173492496882272 0.5797 0.806 3083068 TimTec1_001073 COC(=O)C1=C(N)OC2=C(CCCC2=O)C1c3cccnc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 A18 compound treatment -0.087 -0.0653 -0.15 0.474 0.485 1.33 0.185 0.20515785764623 0.422652403346172 0.924 0.6575 3209615 TimTec1_001074 Clc1cccc(c1)C(=O)N2CCCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 A19 compound treatment -0.154 -0.132 -0.31 -0.182 -0.171 -0.47 0.071 0.0911578576462297 0.187797279909719 -0.3433 -0.5769 1165075 TimTec1_001075 CCOC(=O)C1=C(S)N(C#N)C(=O)C(C#N)C21CCNCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 A20 compound treatment -0.033 -0.0113 -0.03 -0.087 -0.0765 -0.21 -0.032 -0.0118421423537703 -0.0243963842477787 -0.1508 -0.7074 3083071 TimTec1_001076 CC(NC(=O)c1ccc(cc1)C(C)(C)C)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 A21 compound treatment 0.25 0.272 0.64 0.182 0.193 0.53 0.125 0.14515785764623 0.299044443642775 0.8471 0.9605 1594569 TimTec1_001077 CCOC(=O)C1=C(N)OC(=C(C#N)C1c2ccccc2)c3cccc(OC)c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 A22 compound treatment 0.043 0.0647 0.15 0.05 0.0605 0.17 0.0 0.0201578576462297 0.0415278609273661 0.2078 0.9068 1190176 TimTec1_001078 CCOC(=O)C1CCCn2c1nc3sc4CCCCc4c3c2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 A23 mock treatment -0.6 -0.578 -1.36 -0.19 -0.179 -0.49 -0.034 -0.0138421423537703 -0.0285166495712253 -1.0867 -0.7508 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 A24 mock treatment -0.12 -0.0983 -0.23 -0.231 -0.22 -0.61 -0.028 -0.0078421423537703 -0.0161558536008856 -0.4926 -0.7595 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 B01 compound treatment 0.641 0.663 1.56 0.13 0.141 0.39 0.556 0.57615785764623 1.18696162084551 1.8083 0.9055 3209616 TimTec1_001079 O=c1oc(nc2scc(c3ccccc3)c12)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 B02 compound treatment 0.08 0.102 0.24 2.083 2.09 3.81 -0.214 -0.19384214235377 -0.399340528681415 2.105 0.549 1252791 TimTec1_001080 CC1(C)CC(=O)C2=C(C1)Nc3ccccc3N(C2c4ccco4)C(=S)Nc5cccc(Cl)c5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 B03 compound treatment 0.333 0.355 0.83 0.318 0.329 0.9 0.214 0.23415785764623 0.482396250536147 1.2814 0.9704 3083074 TimTec1_001081 CCC(C)NC(=O)CSc1ccc(Cl)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 B04 compound treatment 0.034 0.0557 0.13 0.16 0.171 0.47 0.033 0.0531578576462297 0.109512238764234 0.4094 0.8208 3083076 TimTec1_001082 O=C(CCCCn1cnc2ccccc12)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 B05 compound treatment -0.01 0.0117 0.03 0.304 0.315 0.86 0.0 0.0201578576462297 0.0415278609273661 0.5388 0.6224 1133090 TimTec1_001083 C1CC2=C(Nc3ncnn3C2c4ccccc4)c5ccccc5C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 B06 compound treatment 0.182 0.204 0.48 0.579 0.59 1.62 0.111 0.13115785764623 0.27020258637865 1.3679 0.7996 1354657 TimTec1_001084 CC1CN(C)C(C(C)C21NC(=O)NC2=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 B07 compound treatment -0.409 -0.387 -0.91 -0.25 -0.239 -0.66 -0.208 -0.18784214235377 -0.386979732711075 -1.1294 -0.9501 3083078 TimTec1_001085 Clc1cnn(Cc2ccccc2)c(=S)c1Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 B08 compound treatment 0.227 0.249 0.58 0.125 0.136 0.37 -0.028 -0.0078421423537703 -0.0161558536008856 0.5434 0.7834 3209617 TimTec1_001086 OC(=O)[C@H]1NC(=O)C1Cc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 B09 compound treatment -0.12 -0.0983 -0.23 0.08 0.0905 0.25 -0.229 -0.20884214235377 -0.430242518607264 -0.2383 -0.4347 1612069 TimTec1_001087 Nc1sc2CCCc2c1C(=O)Nc3ccc(Cl)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 B10 compound treatment 0.476 0.498 1.17 0.55 0.561 1.54 0.19 0.21015785764623 0.432953066654788 1.8151 0.9156 3083081 TimTec1_001088 CC/1=NN(C(=O)\C1=C\2/C(=O)Nc3ccccc23)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 B11 compound treatment 0.957 0.979 2.3 0.773 0.784 2.15 0.093 0.11315785764623 0.233120198467631 2.7068 0.8564 1674088 TimTec1_001089 Nn1c(nc2ccccc2c1=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 B12 compound treatment 0.652 0.674 1.58 0.6 0.611 1.68 0.721 0.74115785764623 1.52688351002985 2.7651 0.9992 1517968 TimTec1_001090 O=C(N1CCc2ccccc12)c3cccc4ccccc34 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 B13 compound treatment 0.489 0.511 1.2 0.304 0.315 0.86 0.286 0.30615785764623 0.630725802180222 1.5567 0.9677 1537974 TimTec1_001091 Nc1sc2CCCCCc2c1C(=O)Nc3cccc(Cl)c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 B14 compound treatment -0.28 -0.258 -0.61 0.12 0.131 0.36 0.143 0.16315785764623 0.336126831553794 0.0503 0.0643 3083084 TimTec1_001092 CCCNC(=O)Cn1nc(cc1C)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 B15 compound treatment 0.08 0.102 0.24 0.25 0.261 0.72 0.071 0.0911578576462297 0.187797279909719 0.6598 0.8483 3209740 TimTec1_001093 Cc1cc(Br)c(NC(=O)C2C(C)(C)C2(C)C)c(Br)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 B16 compound treatment 0.103 0.125 0.29 -0.038 -0.0275 -0.08 -0.161 -0.14084214235377 -0.290153497610081 -0.0418 -0.0996 1410434 TimTec1_001094 CC(C)(C)c1nc2ccccc2c(=O)n1c3ccc(F)cc3F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 B17 compound treatment -0.04 -0.0183 -0.04 0.083 0.0935 0.26 0.654 0.67415785764623 1.38885462169439 0.9253 0.6548 3083156 TimTec1_001095 CCOC(=O)c1ccc(/N=C/c2ccc(CC)cc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 B18 compound treatment 0.238 0.26 0.61 0.318 0.329 0.9 0.138 0.15815785764623 0.325826168245178 1.062 0.9335 1578203 TimTec1_001096 Fc1ccc(NC(=O)CCC(=O)N(Cc2ccccc2)Cc3ccccc3)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 B19 compound treatment 0.091 0.113 0.27 -0.045 -0.0345 -0.09 0.517 0.53715785764623 1.1066164470383 0.7373 0.6457 3083160 TimTec1_001097 CC(=O)Nc1nonc1/N=C\c2ccc(F)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 B20 compound treatment 0.333 0.355 0.83 0.273 0.284 0.78 0.054 0.0741578576462297 0.152775024660423 1.0197 0.8854 1344731 TimTec1_001098 Fc1ccc(CNC(=O)c2ccccc2C(=O)Cc3ccccc3)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 B21 compound treatment 0.083 0.105 0.25 0.52 0.531 1.46 0.135 0.15515785764623 0.319645770260008 1.1683 0.7724 1376655 TimTec1_001099 COc1cc(SC)ccc1C(=O)NC2CC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 B22 compound treatment 0.5 0.522 1.23 0.227 0.238 0.65 0.242 0.26215785764623 0.540079965064398 1.3972 0.9369 3209741 TimTec1_001100 Oc1ccc(cc1)C(=O)N2Cc3ccccc3N=C2S 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 B23 mock treatment 0.444 0.466 1.1 0.259 0.27 0.74 0.25 0.27015785764623 0.556561026358185 1.3814 0.9629 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 B24 mock treatment -0.182 -0.16 -0.38 0.0 0.0105 0.03 -0.421 -0.40084214235377 -0.825787989658132 -0.6778 -0.7462 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 C01 compound treatment 0.4 0.422 0.99 0.071 0.0815 0.22 0.357 0.37715785764623 0.776995221162575 1.1506 0.8991 3209742 TimTec1_001101 Cc1cccc(NC(=O)CSc2nsc(SCC(=O)Nc3cccc(C)c3)c2C#N)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 C02 compound treatment 0.333 0.355 0.83 0.167 0.178 0.49 1.05 1.07015785764623 2.15304487823726 2.0064 0.8502 3083163 TimTec1_001102 CCN(CC)c1cc(nc(SCC(=O)c2cccs2)c1C#N)c3cccs3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 C03 compound treatment 0.241 0.263 0.62 0.08 0.0905 0.25 -0.345 -0.32484214235377 -0.669217907367164 0.114 0.1207 3083164 TimTec1_001103 N=c1sc2ccccc2n1C(=O)OCc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 C04 compound treatment -0.087 -0.0653 -0.15 0.333 0.344 0.94 0.286 0.30615785764623 0.630725802180222 0.8204 0.7161 3209743 TimTec1_001104 COc1cccc(c1)[C@@H]2[C@H](N3C=Cc4ccccc4[C@@H]3C2(C#N)C#N)c5ccc(OC)c(F)c5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 C05 compound treatment 0.032 0.0537 0.13 0.174 0.185 0.51 0.182 0.20215785764623 0.416472005361002 0.6061 0.907 1213390 TimTec1_001105 O=C(CSC1OC2C=CC=CC2=N1)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 C06 compound treatment 0.071 0.0927 0.22 -0.304 -0.293 -0.81 -0.103 -0.0828421423537703 -0.170665803230131 -0.4382 -0.514 3209744 TimTec1_001106 CC1CC(=O)C2=C(O1)OC(=C(C#N)C2c3ccccc3C(F)(F)F)N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 C07 compound treatment -0.024 -0.00235 -0.01 -0.167 -0.156 -0.43 0.188 0.20815785764623 0.428832801331342 -0.0038 -0.0063 1713226 TimTec1_001107 COc1cc2ccc(=O)oc2c(OC3OC(CO)C(O)C(O)C3O)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 C08 compound treatment -0.213 -0.191 -0.45 0.231 0.242 0.66 0.114 0.13415785764623 0.276382984363819 0.2829 0.3335 3083167 TimTec1_001108 Cc1ccc(CSc2nc(ccc2C#N)C(=O)O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 C09 compound treatment 0.385 0.407 0.96 0.25 0.261 0.72 0.088 0.10815785764623 0.222819535159014 1.0943 0.9003 3209745 TimTec1_001109 COc1cc(cc(OC)c1OC)c2c(C#N)c(SCC#N)nc(N)c2C(=O)OC(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 C10 compound treatment -0.04 -0.0183 -0.04 -0.125 -0.114 -0.31 0.114 0.13415785764623 0.276382984363819 -0.0469 -0.1115 3083169 TimTec1_001110 CCc1ccc(cc1)[C@@H]2[C@H]3CN(CC=C3C(C#N)(C#N)C(=C2C#N)N)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 C11 compound treatment 0.346 0.368 0.86 0.04 0.0505 0.14 0.382 0.40215785764623 0.828498537705657 1.0579 0.8774 3209746 TimTec1_001111 Fc1cccc(CSC(=C(C#N)C#N)Nc2ccccc2Cl)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 C12 compound treatment 0.75 0.772 1.82 0.519 0.53 1.46 0.442 0.46215785764623 0.952106497409053 2.4378 0.9698 3209747 TimTec1_001112 COC(=O)C1=C(N)OC2=C(C1c3ccc(cc3)C(=O)OC)C(=O)CC(C)(C)C2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 C13 compound treatment 0.419 0.441 1.04 0.04 0.0505 0.14 0.222 0.24215785764623 0.498877311829933 0.9667 0.8343 1123898 TimTec1_001113 COC(=O)[C@@]1(C#N)C([C@@H](C#N)N2[C@@H]1C=Cc3ccccc23)c4cc(OC)cc(OC)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 C14 compound treatment 0.231 0.253 0.59 0.5 0.511 1.4 0.854 0.87415785764623 1.80088115403904 2.1928 0.9296 1317642 TimTec1_001114 COc1ccc(cc1)c2cc(SCCN3CCOCC3)c(C#N)c(n2)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 C15 compound treatment 0.04 0.0617 0.15 -0.16 -0.149 -0.41 0.189 0.20915785764623 0.430892933993065 0.0954 0.1557 3083174 TimTec1_001115 CCOC(=O)C1=C(N)SC(=C(C#N)C1c2ccco2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 C16 compound treatment -0.208 -0.186 -0.44 -0.296 -0.285 -0.78 -0.514 -0.49384214235377 -1.0173803271984 -1.2933 -0.9528 1197248 TimTec1_001116 Cc1cc2CC(=C(C#N)C(c3cccc(COc4ccccc4Cl)c3)c2c(=O)o1)N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 C17 compound treatment 0.522 0.544 1.28 0.5 0.511 1.4 0.286 0.30615785764623 0.630725802180222 1.9125 0.9561 3209748 TimTec1_001117 CCOC(=O)C1=C(OC(=C(C#N)C1c2ccc(cc2)c3ccccc3)N)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 C18 compound treatment 0.0 0.0217 0.05 0.0 0.0105 0.03 0.607 0.62715785764623 1.29202838659339 0.7921 0.6124 3083176 TimTec1_001118 CC1CCN(CC1)C(=O)c2ccc(cc2)C(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 C19 compound treatment 0.711 0.733 1.72 0.542 0.553 1.52 0.414 0.43415785764623 0.894422782880802 2.388 0.9688 3209749 TimTec1_001119 CC1=C(C#N)C(C2=C(CC(CC2=O)c3ccc(Br)cc3)O1)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 C20 compound treatment 0.038 0.0597 0.14 0.185 0.196 0.54 0.258 0.27815785764623 0.573042087651971 0.7221 0.9049 3083178 TimTec1_001120 CC(=O)NC(c1ccccc1)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 C21 compound treatment 0.31 0.332 0.78 0.143 0.154 0.42 0.263 0.28315785764623 0.583342750960587 1.0308 0.971 3209750 TimTec1_001121 COc1ccc(cc1OC)C(=O)COC2=C(C#N)C3(CCCC3)C(C#N)C(=S)N2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 C22 compound treatment 0.12 0.142 0.33 -0.038 -0.0275 -0.08 -0.194 -0.17384214235377 -0.358137875446949 -0.0579 -0.117 3083180 TimTec1_001122 C1CCc2c(C1)sc3ncnc(Sc4ccccc4)c23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 C23 mock treatment -0.113 -0.0913 -0.21 -0.065 -0.0545 -0.15 -0.057 -0.0368421423537703 -0.0758997007908606 -0.2543 -0.9327 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 C24 mock treatment -0.103 -0.0813 -0.19 0.0 0.0105 0.03 -0.114 -0.0938421423537703 -0.193327262509087 -0.2054 -0.7507 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 D01 compound treatment 0.531 0.553 1.3 0.586 0.597 1.64 0.375 0.39515785764623 0.814077609073594 2.167 0.9653 1699716 TimTec1_001123 CCc1nc2sc(C)c(C)c2c(=O)n1N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 D02 compound treatment -0.321 -0.299 -0.7 0.5 0.511 1.4 0.25 0.27015785764623 0.556561026358185 0.7247 0.4351 3209751 TimTec1_001124 CC1(C)C(C(=O)NN2C(=O)c3ccccc3C2=O)C1(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 D03 compound treatment 0.107 0.129 0.3 0.0 0.0105 0.03 -0.078 -0.0578421423537703 -0.119162486687049 0.1227 0.3756 3082090 TimTec1_001125 CC(C)(C)NC(=O)CSc1ccc(Cl)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 D04 compound treatment 0.292 0.314 0.74 0.286 0.297 0.81 0.52 0.54015785764623 1.11279684502347 1.5389 0.9838 1162107 TimTec1_001126 CC(C)N1CCC2(CC1)C(=C(O)NC3=C2C(=O)CC(C)(C)C3)C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 D05 compound treatment 0.318 0.34 0.8 0.261 0.272 0.75 -0.1 -0.0798421423537703 -0.164485405244961 0.7971 0.721 3209752 TimTec1_001127 COc1ccc(cc1)N2Cc3ccccc3C4(CCOCC4)C2=N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 D06 compound treatment 0.522 0.544 1.28 1.238 1.25 3.08 0.4 0.42015785764623 0.865580925616676 3.0166 0.8754 3209753 TimTec1_001128 COc1ccc(/N=C(\C)/c2c([nH]n(c3nc4ccccc4s3)c2=O)C(F)(F)F)cc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 D07 compound treatment 0.143 0.165 0.39 0.583 0.594 1.63 0.0 0.0201578576462297 0.0415278609273661 1.1892 0.7092 1727579 TimTec1_001129 Clc1c(NCC2CCCO2)cnn(Cc3ccccc3)c1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 D08 compound treatment 0.098 0.12 0.28 0.0 0.0105 0.03 0.273 0.29315785764623 0.60394407757782 0.5279 0.7916 3082095 TimTec1_001130 Cc1ccc(cc1)C2=NNC(=S)C3=CNc4ccccc4N23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 D09 compound treatment 0.345 0.367 0.86 0.414 0.425 1.17 -0.295 -0.27484214235377 -0.566211274281 0.8446 0.5423 1199669 TimTec1_001131 CCOc1ccc(NC(=O)c2c(N)sc3CCCc23)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 D10 compound treatment -0.382 -0.36 -0.85 -0.061 -0.0505 -0.14 -0.096 -0.0758421423537703 -0.156244874598068 -0.6597 -0.7556 1714748 TimTec1_001132 NC(=O)CSc1nc2CC3=C(CCC3)c2c(=O)n1c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 D11 compound treatment 1.531 1.55 2.92 1.1 1.11 2.91 0.833 0.85315785764623 1.75761836814285 4.3796 0.9775 1348333 TimTec1_001133 O=c1oc(nc2ccccc12)c3ccccn3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 D12 compound treatment 0.286 0.308 0.72 0.276 0.287 0.79 -0.019 0.0011578576462297 0.00238534035462384 0.8738 0.8171 1118692 TimTec1_001134 O=C(N1CCCc2ccccc12)c3cccc4ccccc34 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 D13 compound treatment -0.172 -0.15 -0.35 -0.179 -0.168 -0.46 -0.471 -0.45084214235377 -0.928794622744296 -1.0077 -0.9191 1352264 TimTec1_001135 CN(C)C(=O)c1c(NC(=O)c2ccc(C)cc2)sc3CCCCCc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 D14 compound treatment 0.185 0.207 0.49 0.321 0.332 0.91 0.098 0.11815785764623 0.243420861776247 0.9472 0.8928 3209754 TimTec1_001136 CCc1c(C)sc(NC(=O)/C=C/c2ccc(F)cc2)c1C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 D15 compound treatment 0.069 0.0907 0.21 0.28 0.291 0.8 0.552 0.57215785764623 1.17872109019861 1.2646 0.8785 3082099 TimTec1_001137 C=CC[n+]1ccc2ccccc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 D16 compound treatment 0.0 0.0217 0.05 0.16 0.171 0.47 0.043 0.0631578576462297 0.130113565381467 0.3751 0.767 3209755 TimTec1_001138 FC(F)(F)c1cccc(c1)C(=O)Oc2ccc(cc2)C3SCCS3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 D17 compound treatment 0.087 0.109 0.26 0.159 0.17 0.47 0.121 0.14115785764623 0.290803912995882 0.5844 0.9648 3082101 TimTec1_001139 CCOc1ccc2ccccc2c1/C=N/c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 D18 compound treatment 0.261 0.283 0.66 0.273 0.284 0.78 0.065 0.0851578576462297 0.175436483939379 0.935 0.8997 1260565 TimTec1_001140 Clc1ccc(NC(=O)CN2CCCc3ccccc23)cc1Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 D19 compound treatment 1.452 1.47 2.85 2.0 2.01 3.75 1.553 1.57315785764623 2.56615110367102 5.2944 0.9866 1408681 TimTec1_001141 NNC(=O)c1cccc(Cn2cccn2)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 D20 compound treatment 0.393 0.415 0.98 -0.038 -0.0275 -0.08 0.107 0.12715785764623 0.261962055731756 0.6709 0.6624 3209756 TimTec1_001142 CC(C)Cn1c(=O)c2ccccc2[nH]c1=S 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 D21 compound treatment 0.367 0.389 0.91 0.31 0.321 0.88 0.118 0.13815785764623 0.284623515010712 1.2007 0.9229 1521586 TimTec1_001143 Cc1ccccc1OCc2nnc(SCC(=O)N)n2C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 D22 compound treatment 0.655 0.677 1.59 0.607 0.618 1.7 0.732 0.75215785764623 1.5495449693088 2.7933 0.9993 3209757 TimTec1_001144 COc1ccc(/C=N/C2=NNC(=O)C(CC(=O)O)S2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 D23 mock treatment 0.0 0.0217 0.05 -0.138 -0.127 -0.35 0.256 0.27615785764623 0.568921822328524 0.1557 0.2324 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 D24 mock treatment 0.065 0.0867 0.2 -0.229 -0.218 -0.6 -0.09 -0.0698421423537703 -0.143884078627729 -0.3119 -0.4799 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 E01 compound treatment 0.152 0.174 0.41 0.435 0.446 1.22 -0.091 -0.0708421423537703 -0.145944211289452 0.8584 0.6609 1632993 TimTec1_001145 NC(=O)c1cnn2c(N)c(C#N)cnc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 E02 compound treatment 0.458 0.48 1.13 0.409 0.42 1.15 0.0 0.0201578576462297 0.0415278609273661 1.341 0.831 1454243 TimTec1_001146 CC(C)OC(=O)C1=C(C)SC(=C(C#N)C1c2ccc(cc2)C(C)C)N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 E03 compound treatment 0.083 0.105 0.25 0.261 0.272 0.75 0.333 0.35315785764623 0.727552037281216 0.993 0.9273 3082105 TimTec1_001147 COc1cc(/C=N\C2=NN(CC2)c3ccccc3)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 E04 compound treatment 0.321 0.343 0.81 0.095 0.106 0.29 0.0 0.0201578576462297 0.0415278609273661 0.6568 0.7658 3209876 TimTec1_001148 C[C@@H]1[C@H](N2C=Cc3ccccc3[C@@H]2C1(C#N)C#N)c4ccc(F)c(Br)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 E05 compound treatment 0.037 0.0587 0.14 0.2 0.211 0.58 0.0 0.0201578576462297 0.0415278609273661 0.4376 0.7341 1448274 TimTec1_001149 Cc1ccc2cccc(SC(=O)NCC3CCCO3)c2n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 E06 compound treatment -0.182 -0.16 -0.38 -0.1 -0.0895 -0.25 -0.037 -0.0168421423537703 -0.0346970475563951 -0.3797 -0.8409 3082108 TimTec1_001150 NC1=C(C#N)C(C2=C(O1)C(=O)CCC2)c3ccccc3C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 E07 compound treatment 2.0 2.02 3.23 -0.13 -0.119 -0.33 -0.143 -0.12284214235377 -0.253071109699062 1.5289 0.4696 1046360 TimTec1_001151 CC(=O)OCC1OC(C(OC(=O)C)C1OC(=O)C)n2ccc(=O)[nH]c2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 E08 compound treatment -0.25 -0.228 -0.54 -0.227 -0.216 -0.59 -0.074 -0.0538421423537703 -0.110921956040156 -0.7176 -0.8869 1129068 TimTec1_001152 CN1CCc2c(nc(OCc3ccccc3Br)c(C#N)c2C1)c4cccs4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 E09 compound treatment 0.167 0.189 0.44 0.318 0.329 0.9 0.429 0.44915785764623 0.925324772806651 1.3117 0.9597 3082110 TimTec1_001153 CSc1nc(SCC(=O)c2ccc3OCOc3c2)nc(N)c1C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 E10 compound treatment -0.2 -0.178 -0.42 -0.273 -0.262 -0.72 -0.353 -0.33284214235377 -0.68569896866095 -1.0545 -0.9764 1730487 TimTec1_001154 Cc1nc(C(=O)N)c(NCC=C)s1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 E11 compound treatment 0.923 0.945 2.22 0.65 0.661 1.82 0.844 0.86415785764623 1.78027982742181 3.3588 0.9947 1334043 TimTec1_001155 COc1cc2CCN(Cc2cc1OC)C(=O)Cn3c(C)cc(C)c(C#N)c3=S 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 E12 compound treatment 0.52 0.542 1.27 0.565 0.576 1.58 0.806 0.82615785764623 1.70199478627633 2.6314 0.993 1513685 TimTec1_001156 O=C(c1ccccc1)[C@@]2(C[C@@H](C#N)N3[C@@H]2C=Cc4ccccc34)C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 E13 compound treatment 0.571 0.593 1.39 0.08 0.0905 0.25 0.182 0.20215785764623 0.416472005361002 1.189 0.8055 1696559 TimTec1_001157 CCN(CC)c1c(C#N)c(SCC(=O)c2cccs2)cc3CCCCc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 E14 compound treatment 0.16 0.182 0.43 0.087 0.0975 0.27 0.259 0.27915785764623 0.575102220313694 0.7335 0.9589 3209877 TimTec1_001158 CCOC(=O)N1CC=C2C(C1)C(C(=C(N)C2(C#N)C#N)C#N)c3cccc(c3)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 E15 compound treatment 0.375 0.397 0.93 0.5 0.511 1.4 0.172 0.19215785764623 0.395870678743769 1.5772 0.9113 1628055 TimTec1_001159 OC(=O)c1ccc(cc1)c2cc(c3cccs3)c(C#N)c(SCc4cccs4)n2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 E16 compound treatment 0.16 0.182 0.43 0.286 0.297 0.81 0.13 0.15015785764623 0.309345106951392 0.8958 0.9228 1516512 TimTec1_001160 CC1=C(C(C(=C(S)S1)C#N)c2ccc[nH]2)C(=O)OCc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 E17 compound treatment -0.04 -0.0183 -0.04 0.2 0.211 0.58 0.344 0.36415785764623 0.750213496560172 0.7422 0.7827 1382001 TimTec1_001161 COc1cc(OC)cc(c1)C2C(=C(N)Nc3oc(C)nc23)C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 E18 compound treatment 0.545 0.567 1.33 0.286 0.297 0.81 0.088 0.10815785764623 0.222819535159014 1.3687 0.8673 3082493 TimTec1_001162 CC(C)(C)c1ccc(cc1)C(=O)N2CCCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 E19 compound treatment 0.792 0.814 1.91 -0.097 -0.0865 -0.24 -0.241 -0.22084214235377 -0.454964110547943 0.7053 0.3559 3082494 TimTec1_001163 FC(F)(F)c1cc(c2cccs2)c(C#N)c(S)n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 E20 compound treatment -0.167 -0.145 -0.34 -0.13 -0.119 -0.33 -0.156 -0.13584214235377 -0.279852834301465 -0.5485 -0.9965 3209878 TimTec1_001164 CC1(C)C(C(=O)Nc2ccccc2C(F)(F)F)C1(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 E21 compound treatment 0.182 0.204 0.48 0.0 0.0105 0.03 0.111 0.13115785764623 0.27020258637865 0.4493 0.8158 3209879 TimTec1_001165 CC(C)N1C/C(=C\c2ccccc2)/C(=O)\C(=C/c3ccccc3)\C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 E22 compound treatment 0.125 0.147 0.34 0.19 0.201 0.55 0.258 0.27815785764623 0.573042087651971 0.8482 0.9787 1473801 TimTec1_001166 CCOC(=O)c1c(N)sc2c(OCC)c(Br)ccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 E23 mock treatment 0.04 0.0617 0.15 0.227 0.238 0.65 0.233 0.25315785764623 0.521538771108889 0.7617 0.8982 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 E24 mock treatment -0.125 -0.103 -0.24 -0.167 -0.156 -0.43 -0.081 -0.0608421423537703 -0.125342884672219 -0.4609 -0.9046 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 F01 compound treatment 0.977 0.999 2.35 0.5 0.511 1.4 0.536 0.55615785764623 1.14575896761104 2.8278 0.9533 1148234 TimTec1_001167 Cc1sc(NC(=O)c2ccccc2)c(C(=O)N3CCCCC3)c1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 F02 compound treatment 0.292 0.314 0.74 0.042 0.0525 0.14 0.393 0.41315785764623 0.851159996984613 1.0008 0.8812 3082495 TimTec1_001168 NCc1c[nH]nc1c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 F03 compound treatment 0.269 0.291 0.68 0.143 0.154 0.42 0.414 0.43415785764623 0.894422782880802 1.1547 0.9605 3082496 TimTec1_001169 CCCCC(=O)c1ccc(C)[nH]c1=S 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 F04 compound treatment -0.037 -0.0153 -0.04 0.0 0.0105 0.03 -0.094 -0.0738421423537703 -0.152124609274622 -0.0919 -0.5782 3209880 TimTec1_001170 FC(F)(F)c1cc([nH]c(=S)c1C#N)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 F05 compound treatment 0.304 0.326 0.77 0.174 0.185 0.51 -0.033 -0.0128421423537703 -0.026456516909502 0.7198 0.7832 1552345 TimTec1_001171 OC1CS(=O)(=O)CC1NCc2ccco2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 F06 compound treatment 0.094 0.116 0.27 0.111 0.122 0.33 0.125 0.14515785764623 0.299044443642775 0.5226 0.9965 3209881 TimTec1_001172 Cn1ncc(Br)c1c2nc3ccccc3[nH]2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 F07 compound treatment 0.429 0.451 1.06 0.227 0.238 0.65 0.114 0.13415785764623 0.276382984363819 1.1485 0.9006 1231705 TimTec1_001173 Clc1c(NCCc2ccccc2)cnn(c3ccccc3)c1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 F08 compound treatment 0.0 0.0217 0.05 0.136 0.147 0.4 0.103 0.12315785764623 0.253721525084863 0.4084 0.8532 3082497 TimTec1_001174 COc1ccc(cc1)C2=NNC(=S)C3=CNc4ccccc4N23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 F09 compound treatment -0.087 -0.0653 -0.15 -0.091 -0.0805 -0.22 -0.022 -0.0018421423537703 -0.00379505763054598 -0.2186 -0.8117 1268647 TimTec1_001175 O=C(Nc1ccccc1)c2c(NC(=O)c3ccccc3)sc4CCCCc24 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 F10 compound treatment 0.435 0.457 1.07 0.095 0.106 0.29 0.095 0.11515785764623 0.237240463791077 0.9246 0.8127 1547144 TimTec1_001176 CC(NC(=O)CSc1nc2CC3=C(CCCC3)c2c(=O)n1C)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 F11 compound treatment 0.692 0.714 1.68 0.818 0.829 2.28 0.024 0.0441578576462297 0.0909710448087246 2.3362 0.8255 1204419 TimTec1_001177 CC1CCc2c(C(=O)Nc3ccc(Cl)cc3)c(N)sc2C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 F12 compound treatment -0.542 -0.52 -1.22 -0.4 -0.389 -1.07 -0.7 -0.67984214235377 -1.40056500227893 -2.1332 -0.994 1256297 TimTec1_001178 C(Cc1ccco1)C2NCCn3cccc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 F13 compound treatment -0.542 -0.52 -1.22 0.0 0.0105 0.03 0.364 0.38415785764623 0.791416149794638 -0.2331 -0.1599 1201070 TimTec1_001179 CCOC(=O)c1c(NC(=O)C)sc2CCCCCc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 F14 compound treatment 0.348 0.37 0.87 0.44 0.451 1.24 0.367 0.38715785764623 0.797596547779808 1.6773 0.9807 1590373 TimTec1_001180 CC(NC(=O)CC(c1ccccc1)c2ccccc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 F15 compound treatment 0.44 0.462 1.09 0.141 0.152 0.42 0.516 0.53615785764623 1.10455631437658 1.5051 0.9384 1021946 TimTec1_001181 OC(=O)C1CCCN1C(=O)OCc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 F16 compound treatment 0.08 0.102 0.24 -0.087 -0.0765 -0.21 0.321 0.34115785764623 0.702830445340537 0.4226 0.5477 3209882 TimTec1_001182 CCOc1ccc(cc1)N2C(=O)CCC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 F17 compound treatment -0.227 -0.205 -0.48 -0.238 -0.227 -0.62 -0.154 -0.13384214235377 -0.275732568978018 -0.7989 -0.9549 3209883 TimTec1_001183 CCn1c2C(=O)CCCc2c3cc(Br)ccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 F18 compound treatment 0.273 0.295 0.69 0.292 0.303 0.83 0.269 0.28915785764623 0.595703546930927 1.2241 0.9908 1674582 TimTec1_001184 OCCN(CC(=O)Nc1ccc(F)cc1)C(=O)c2ccc(Cl)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 F19 compound treatment 0.333 0.355 0.83 0.0 0.0105 0.03 0.048 0.0681578576462297 0.140414228690083 0.5795 0.6845 1384058 TimTec1_001185 Cc1ccc2oc3nc(N)c(cc3c(=O)c2c1)c4ccc(Cl)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 F20 compound treatment 0.476 0.498 1.17 0.273 0.284 0.78 0.051 0.0711578576462297 0.146594626675253 1.2104 0.8561 1143739 TimTec1_001186 CC(C)Cn1c(SCC(=O)Nc2ccc(F)cc2F)nc3ccccc3c1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 F21 compound treatment 0.0 0.0217 0.05 0.042 0.0525 0.14 -0.087 -0.0668421423537703 -0.137703680642559 0.0333 0.1615 1602491 TimTec1_001187 COC(=O)c1ccc(NC(=O)CSC(=S)N2CCOCC2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 F22 compound treatment 0.174 0.196 0.46 0.261 0.272 0.75 -0.031 -0.0108421423537703 -0.0223362515860555 0.6836 0.7795 3082498 TimTec1_001188 Brc1ccc(cc1)C(=O)CN2CCCC2=N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 F23 mock treatment 0.0 0.0217 0.05 -0.045 -0.0345 -0.09 0.027 0.0471578576462297 0.0971514427938945 0.0308 0.2128 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 F24 mock treatment 0.045 0.0667 0.16 -0.238 -0.227 -0.62 -0.222 -0.20184214235377 -0.415821589975201 -0.5104 -0.6655 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 G01 compound treatment 0.902 0.924 2.17 0.36 0.371 1.02 0.429 0.44915785764623 0.925324772806651 2.3766 0.9241 1278450 TimTec1_001189 CCOC(=O)c1cnn2c(N)c(C#N)cnc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 G02 compound treatment 0.24 0.262 0.62 0.125 0.136 0.37 0.024 0.0441578576462297 0.0909710448087246 0.6229 0.859 1287956 TimTec1_001190 NC1=C(C#N)C(c2ccccc2Cl)c3c(S1)oc(cc3=O)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 G03 compound treatment 0.208 0.23 0.54 0.192 0.203 0.56 0.389 0.40915785764623 0.84291946633772 1.1199 0.9777 1053983 TimTec1_001191 COC(=O)C1CNc2ccccc2C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 G04 compound treatment 0.348 0.37 0.87 0.333 0.344 0.94 0.088 0.10815785764623 0.222819535159014 1.1757 0.9025 3082499 TimTec1_001192 COC(=O)C1=C(N)OC(=C(C#N)C1c2ccncc2)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 G05 compound treatment 0.0 0.0217 0.05 0.091 0.102 0.28 -0.057 -0.0368421423537703 -0.0758997007908606 0.1467 0.4996 3209884 TimTec1_001193 CC1=CC(C)(C)CC(=S)N1c2cccc(F)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 G06 compound treatment 0.429 0.451 1.06 -0.037 -0.0265 -0.07 0.107 0.12715785764623 0.261962055731756 0.7214 0.6591 3082500 TimTec1_001194 NC1=C(C#N)C(=C(C#N)C(S1)c2cccs2)N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 G07 compound treatment 0.333 0.355 0.83 0.25 0.261 0.72 0.37 0.39015785764623 0.803776945764978 1.3591 0.998 3209885 TimTec1_001195 O=C1CNC(=S)N1c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 G08 compound treatment -0.207 -0.185 -0.44 -0.115 -0.104 -0.29 -0.194 -0.17384214235377 -0.358137875446949 -0.6242 -0.986 1277858 TimTec1_001196 Cc1c2cc(sc2nc3c(O)cc(=O)[nH]c13)c4cccs4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 G09 compound treatment 0.323 0.345 0.81 1.097 1.11 2.91 -0.077 -0.0568421423537703 -0.117102354025326 2.0795 0.6883 1296353 TimTec1_001197 CCOC(=O)c1nc2C(C(=C(N)Oc2[nH]1)C#N)c3ccncc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 G10 compound treatment -0.077 -0.0553 -0.13 -0.042 -0.0315 -0.09 0.188 0.20815785764623 0.428832801331342 0.1225 0.2684 3209886 TimTec1_001198 OC(=O)c1c(SC(C#N)c2ccc(Cl)cc2)nc(cc1c3ccccc3)c4cccs4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 G11 compound treatment 0.264 0.286 0.67 0.3 0.311 0.85 0.382 0.40215785764623 0.828498537705657 1.359 0.9948 1298662 TimTec1_001199 COC(=O)C1=C(C)NC(=C(C#N)C1c2ccc3OCCOc3c2)SCC(=O)c4cccs4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 G12 compound treatment -0.211 -0.189 -0.45 -0.28 -0.269 -0.74 -0.211 -0.19084214235377 -0.393160130696245 -0.9116 -0.9603 1652210 TimTec1_001200 COC(=O)C1=C(N)OC(=C(C1c2ccc(OC)c(OC)c2)C(=O)OC)CC#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 G13 compound treatment 0.537 0.559 1.31 0.36 0.371 1.02 0.069 0.0891578576462297 0.183677014586272 1.4526 0.8685 1672888 TimTec1_001201 Oc1cc(=O)c2sc3nc(c4cccnc4)c5CCCCc5c3c2[nH]1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 G14 compound treatment -0.192 -0.17 -0.4 -0.167 -0.156 -0.43 -0.511 -0.49084214235377 -1.01119992921323 -1.0634 -0.9092 1564023 TimTec1_001202 CC(C)c1ccc(cc1)C2C3CN(C)CC=C3C(C#N)(C#N)C(=C2C#N)N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 G15 compound treatment 0.13 0.152 0.36 0.08 0.0905 0.25 0.108 0.12815785764623 0.26402218839348 0.502 0.9867 3210009 TimTec1_001203 COC(=O)C1=CN2[C@@H](C#N)[C@H](c3cccnc3)C(C2C=C1)(C(=O)OC)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 G16 compound treatment 0.0 0.0217 0.05 0.071 0.0815 0.22 0.031 0.0511578576462297 0.105391973440788 0.2196 0.8688 1397215 TimTec1_001204 CCNC(=O)c1sc(C)nc1N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 G17 compound treatment -0.125 -0.103 -0.24 0.13 0.141 0.39 0.118 0.13815785764623 0.284623515010712 0.2469 0.4591 3082503 TimTec1_001205 CSc1nc(SCC(=O)C(C)C)nc(N)c1C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 G18 compound treatment 0.429 0.451 1.06 0.217 0.228 0.63 0.125 0.14515785764623 0.299044443642775 1.1457 0.9046 1115621 TimTec1_001206 CC(=O)Nc1nc2ccccc2s1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 G19 compound treatment 0.274 0.296 0.7 0.217 0.228 0.63 0.25 0.27015785764623 0.556561026358185 1.0839 0.9959 3210010 TimTec1_001207 NC1=C(C#N)C(c2ccc(Br)cc2)c3c(N1)c4ccccc4oc3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 G20 compound treatment -0.107 -0.0853 -0.2 -0.071 -0.0605 -0.17 0.0 0.0201578576462297 0.0415278609273661 -0.1878 -0.7119 1129886 TimTec1_001208 CC1(C)C(C(=O)Nc2ccccc2C#N)C1(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 G21 compound treatment 0.069 0.0907 0.21 -0.2 -0.189 -0.52 -0.085 -0.0648421423537703 -0.133583415319112 -0.2546 -0.4402 1646804 TimTec1_001209 CC1=CC(=C(C#N)C(=S)C1CC(=O)c2cccs2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 G22 compound treatment -0.276 -0.254 -0.6 -0.25 -0.239 -0.66 -0.649 -0.62884214235377 -1.29549823653104 -1.4733 -0.9376 1362352 TimTec1_001210 Cc1ccc(cc1)S(=O)(=O)N(CCO)c2cc3CCCCc3s2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 G23 mock treatment -0.097 -0.0753 -0.18 -0.083 -0.0725 -0.2 0.167 0.18715785764623 0.385570015435153 0.0053 0.0114 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 G24 mock treatment 0.053 0.0747 0.18 -0.138 -0.127 -0.35 -0.195 -0.17484214235377 -0.360198008108672 -0.3088 -0.5802 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 H01 compound treatment -0.31 -0.288 -0.68 -0.172 -0.161 -0.44 -0.25 -0.22984214235377 -0.473505304503453 -0.9211 -0.9813 1120313 TimTec1_001211 Cn1c2C(=O)CCCCc2c3cc(ccc13)C4CCCCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 H02 compound treatment 0.407 0.429 1.01 0.074 0.0845 0.23 0.209 0.22915785764623 0.47209558722753 0.9889 0.8694 3082508 TimTec1_001212 CC/1=NN(C(=O)\C1=C/c2c[nH]nc2c3ccccc3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 H03 compound treatment 0.077 0.0987 0.23 0.32 0.331 0.91 0.185 0.20515785764623 0.422652403346172 0.9024 0.8775 1013623 TimTec1_001213 NC(=O)c1nnn(Cc2ccccc2)c1N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 H04 compound treatment 0.348 0.37 0.87 0.051 0.0615 0.17 -0.125 -0.10484214235377 -0.215988721788043 0.475 0.5209 3210011 TimTec1_001214 FC(F)(F)c1cc(oc(=S)c1C#N)c2cccs2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 H05 compound treatment 0.16 0.182 0.43 0.067 0.0775 0.21 0.207 0.22715785764623 0.467975321904084 0.6399 0.9571 1733044 TimTec1_001215 NC(=O)c1ccc(nc1)N2CCN(CC2)C(c3ccccc3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 H06 compound treatment 0.292 0.314 0.74 0.455 0.466 1.28 0.621 0.64115785764623 1.32087024385752 1.9272 0.9727 1733896 TimTec1_001216 O=C(NCCC(c1ccccc1)c2ccccc2)c3cc4ccccc4c(=O)o3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 H07 compound treatment 0.267 0.289 0.68 0.682 0.693 1.9 0.5 0.52015785764623 1.071594191789 2.1094 0.9223 1785401 TimTec1_001217 Clc1c(NCC2CCCO2)cn[nH]c1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 H08 compound treatment 0.333 0.355 0.83 0.407 0.418 1.15 0.459 0.47915785764623 0.987128752658349 1.714 0.9918 3210012 TimTec1_001218 Cc1cc(C)c(C(=O)N2Cc3ccccc3N=C2S)c(C)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 H09 compound treatment 0.28 0.302 0.71 0.0 0.0105 0.03 0.645 0.66515785764623 1.37031342773888 1.2176 0.7889 1181388 TimTec1_001219 O=C(Nc1ccccc1)C(=C2CCCC2)C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 H10 compound treatment -0.074 -0.0523 -0.12 0.815 0.826 2.27 0.535 0.55515785764623 1.14369883494932 1.8989 0.7466 1174029 TimTec1_001220 C(N1CCN(Cc2ccccc2)C1c3ccco3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 H11 compound treatment 0.061 0.0827 0.19 0.034 0.0445 0.12 0.324 0.34415785764623 0.709010843325707 0.5923 0.7947 1687568 TimTec1_001221 O=C(Nc1ccccc1C(=O)Nc2ccccc2)c3cccs3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 H12 compound treatment 0.268 0.29 0.68 0.056 0.0665 0.18 0.02 0.0401578576462297 0.0827305141618315 0.5467 0.7697 1393827 TimTec1_001222 CCc1ccc(cc1)C(=O)CC2OC(=O)c3c2ccc(OC)c3OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 H13 compound treatment 0.129 0.151 0.35 0.069 0.0795 0.22 0.486 0.50615785764623 1.04275233452488 0.9328 0.8308 1145002 TimTec1_001223 CCC(=O)Nc1sc2CCCCCc2c1C(=O)N3CCCCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 H14 compound treatment 0.286 0.308 0.72 0.308 0.319 0.88 1.105 1.12515785764623 2.20696873890125 2.1974 0.8853 3210013 TimTec1_001224 Clc1ccc(SC2CC(=O)N(C2=O)c3ccc(Br)cc3)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 H15 compound treatment -0.36 -0.338 -0.8 -0.318 -0.307 -0.84 -0.385 -0.36484214235377 -0.751623213836095 -1.3812 -0.9989 1022241 TimTec1_001225 O=C1CCN(N1)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 H16 compound treatment 0.375 0.397 0.93 0.034 0.0445 0.12 0.24 0.26015785764623 0.535959699740952 0.9188 0.8484 3082550 TimTec1_001226 CC(C)(C)c1ccc(cc1)N2C(=O)CCC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 H17 compound treatment 0.296 0.318 0.75 0.455 0.466 1.28 0.25 0.27015785764623 0.556561026358185 1.4913 0.9423 3210014 TimTec1_001227 N/N=C/1\CCCc2c1[nH]c3ccc(cc23)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 H18 compound treatment 0.292 0.314 0.74 0.455 0.466 1.28 0.138 0.15815785764623 0.325826168245178 1.3527 0.8945 1154220 TimTec1_001228 Cc1n[nH]c2oc(=O)c(Cc3cccc(C)c3)c(C)c12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 H19 compound treatment 0.414 0.436 1.02 0.875 0.886 2.43 0.258 0.27815785764623 0.573042087651971 2.3274 0.8614 1503917 TimTec1_001229 Clc1ccc(cc1)C(=O)c2oc3ccccc3c2c4cnn(c4)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 H20 compound treatment 0.407 0.429 1.01 0.375 0.386 1.06 0.2 0.22015785764623 0.453554393272021 1.4557 0.9506 1445779 TimTec1_001230 Fc1ccc(CSc2nc3ccccc3c(=O)n2c4ccccc4)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 H21 compound treatment 0.654 0.676 1.59 -0.536 -0.525 -1.44 -0.086 -0.0658421423537703 -0.135643547980836 0.0058 0.0027 1530713 TimTec1_001231 O=C(NCCc1ccc(cc1)S(=O)(=O)N2CCCC2)c3cccc4ccccc34 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 H22 compound treatment -0.552 -0.53 -1.25 -0.172 -0.161 -0.44 -0.053 -0.0328421423537703 -0.0676591701439675 -1.0155 -0.7659 3082554 TimTec1_001232 FC(F)(F)C1=Nc2ccccc2N(C1)c3ccc(Cl)c(Cl)c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 H23 mock treatment -0.091 -0.0693 -0.16 0.111 0.122 0.33 -0.212 -0.19184214235377 -0.395220263357968 -0.1295 -0.2388 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 H24 mock treatment -0.119 -0.0973 -0.23 -0.212 -0.201 -0.55 -0.081 -0.0608421423537703 -0.125342884672219 -0.5242 -0.8565 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 I01 compound treatment 0.216 0.238 0.56 0.375 0.386 1.06 0.324 0.34415785764623 0.709010843325707 1.3438 0.9654 1641212 TimTec1_001233 Cc1cc(C)c(C#N)c(SCC(=O)N2CCCCC2)n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 I02 compound treatment 0.4 0.422 0.99 0.261 0.272 0.75 0.385 0.40515785764623 0.834678935690827 1.4854 0.993 1202800 TimTec1_001234 CC1=C(C#N)C(C(=C(N)O1)C(=O)OCc2ccccc2)c3cc(F)ccc3F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 I03 compound treatment 0.292 0.314 0.74 -0.182 -0.171 -0.47 0.154 0.17415785764623 0.35878829083275 0.3612 0.3817 1249954 TimTec1_001235 CC(C)c1ccc(C)cc1OCc2ccc(N)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 I04 compound treatment -0.038 -0.0163 -0.04 0.1 0.111 0.3 0.13 0.15015785764623 0.309345106951392 0.3318 0.7623 3210015 TimTec1_001236 COc1cc(OCCN2CCOCC2)ccc1C3C(=C(N)Oc4[nH]c(nc34)C(F)(F)F)C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 I05 compound treatment 0.44 0.462 1.09 0.0 0.0105 0.03 0.214 0.23415785764623 0.482396250536147 0.9223 0.7759 3082557 TimTec1_001237 CC(C)c1ccc(cc1)N2C(=CC(C)(C)NC2=S)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 I06 compound treatment 0.455 0.477 1.12 0.25 0.261 0.72 0.147 0.16715785764623 0.344367362200687 1.2595 0.9166 1171191 TimTec1_001238 CCCc1n[nH]c2N(C(=C(C#N)C(c3c(C)onc3Cl)c12)N)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 I07 compound treatment 0.565 0.587 1.38 0.091 0.102 0.28 0.357 0.37715785764623 0.776995221162575 1.4065 0.8746 1003607 TimTec1_001239 OC(=O)c1cc(nc2ccccc12)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 I08 compound treatment -0.125 -0.103 -0.24 -0.25 -0.239 -0.66 0.091 0.11115785764623 0.228999933144184 -0.388 -0.5259 1696034 TimTec1_001240 CC(C)OC(=O)c1cc(N)c2c(c(sc2n1)c3cccs3)c4ccc(F)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 I09 compound treatment 0.045 0.0667 0.16 0.19 0.201 0.55 0.033 0.0531578576462297 0.109512238764234 0.4719 0.809 3082561 TimTec1_001241 NC(=O)COc1ccc(cc1)C2C(=C(N)Oc3[nH]c(nc23)c4ccccc4)C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 I10 compound treatment 0.231 0.253 0.59 0.381 0.392 1.08 0.387 0.40715785764623 0.838799201014273 1.4486 0.9735 1275672 TimTec1_001242 CC(C)(C)c1cc(c2cccs2)c(C#N)c(SCC(=O)Oc3ccccc3)n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 I11 compound treatment -0.083 -0.0613 -0.14 -0.136 -0.125 -0.34 0.31 0.33015785764623 0.680168986061581 0.1104 0.1422 1564906 TimTec1_001243 COCc1nc2C(C(=C(N)Oc2[nH]1)C#N)c3ccccc3COc4ccc(Cl)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 I12 compound treatment -0.107 -0.0853 -0.2 -0.16 -0.149 -0.41 0.235 0.25515785764623 0.525659036432335 -0.0495 -0.0711 1280361 TimTec1_001244 CC(C)(C)c1nc2C(C(=C(N)Nc2o1)C(=O)N)c3ccc(OCC#N)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 I13 compound treatment 0.139 0.161 0.38 -0.087 -0.0765 -0.21 0.0 0.0201578576462297 0.0415278609273661 0.1209 0.2783 1705544 TimTec1_001245 CC(C)c1ccc(cc1)C2C(=C(N)Oc3[nH]c(C)nc23)C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 I14 compound treatment 0.917 0.939 2.21 0.545 0.556 1.53 0.667 0.68715785764623 1.41563634629679 2.9735 0.9798 1235982 TimTec1_001246 CC1=C(OC(=C(C#N)C1c2ccc(F)cc2)N)C(=O)OCc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 I15 compound treatment 0.167 0.189 0.44 0.333 0.344 0.94 0.077 0.0971578576462297 0.200158075880058 0.9168 0.8632 1422848 TimTec1_001247 COC(=O)C1=C(C)Oc2oc(C)cc(=O)c2C1c3cccnc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 I16 compound treatment -0.231 -0.209 -0.49 -0.1 -0.0895 -0.25 0.042 0.0621578576462297 0.128053432719744 -0.3523 -0.6234 1729172 TimTec1_001248 Nc1sc(NCC=C)c(C(=O)c2ccc(Br)s2)c1C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 I17 compound treatment -0.391 -0.369 -0.87 -0.25 -0.239 -0.66 -0.32 -0.29984214235377 -0.617714590824082 -1.2382 -0.9883 1693885 TimTec1_001249 CCCc1nc2C(C(=C(N)Oc2o1)C#N)c3cccc(O)c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 I18 compound treatment 0.227 0.249 0.58 0.238 0.249 0.68 0.0 0.0201578576462297 0.0415278609273661 0.756 0.8398 1371394 TimTec1_001250 Clc1ccccc1C(=O)NC(c2ccccc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 I19 compound treatment -0.174 -0.152 -0.36 0.048 0.0585 0.16 -0.241 -0.22084214235377 -0.454964110547943 -0.3767 -0.6267 3210016 TimTec1_001251 CC1=C(C#N)C(C2=C(O1)C(=O)CCC2)c3ccccc3C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 I20 compound treatment -0.043 -0.0213 -0.05 -0.048 -0.0375 -0.1 0.154 0.17415785764623 0.35878829083275 0.1187 0.3153 3082567 TimTec1_001252 CC1(C)C(C(=O)Nc2nccs2)C1(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 I21 compound treatment -0.154 -0.132 -0.31 0.048 0.0585 0.16 -0.107 -0.0868421423537703 -0.178906333877024 -0.1902 -0.4833 3210017 TimTec1_001253 COCCC(=O)C1=CSC2=C(C1c3ccncc3)C(=O)CC(C)(C)C2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 I22 compound treatment 0.04 0.0617 0.15 0.091 0.102 0.28 0.25 0.27015785764623 0.556561026358185 0.5662 0.8857 3082601 TimTec1_001254 O=c1n2CCCc2nc3scc(c4ccccc4)c13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 I23 mock treatment 0.174 0.196 0.46 -0.1 -0.0895 -0.25 -0.033 -0.0128421423537703 -0.026456516909502 0.1085 0.2078 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 I24 mock treatment -0.148 -0.126 -0.3 0.0 0.0105 0.03 -0.117 -0.0968421423537703 -0.199507660494257 -0.2701 -0.752 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 J01 compound treatment 0.41 0.432 1.02 0.042 0.0525 0.14 0.407 0.42715785764623 0.880001854248739 1.1777 0.8714 1686618 TimTec1_001255 COC(=O)C1(CC2(CC3(CC(C1)(C(=O)OC)C2=O)C(=O)OC)C(=O)OC)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 J02 compound treatment 0.458 0.48 1.13 0.435 0.446 1.22 0.31 0.33015785764623 0.680168986061581 1.751 0.9736 3210018 TimTec1_001256 CCOc1cc(/C=C\2/SC(=N)N(C2=O)c3nccs3)ccc1OCCN4CCOCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 J03 compound treatment 0.167 0.189 0.44 0.04 0.0505 0.14 0.621 0.64115785764623 1.32087024385752 1.099 0.7848 1190635 TimTec1_001257 CC1OC(NC(=O)c2ccccc2F)C(NC(=O)c3ccccc3F)OC1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 J04 compound treatment 0.444 0.466 1.1 0.773 0.784 2.15 0.414 0.43415785764623 0.894422782880802 2.3919 0.9286 1013629 TimTec1_001258 OC(=O)c1cc(Cc2ccc(O)c(c2)C(=O)O)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 J05 compound treatment 0.292 0.314 0.74 0.091 0.102 0.28 0.519 0.53915785764623 1.11073671236175 1.2284 0.9017 3082606 TimTec1_001259 Clc1ccc(OCCCC(=O)Nc2ccc3OCCOc3c2)c(Cl)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 J06 compound treatment -0.04 -0.0183 -0.04 -0.087 -0.0765 -0.21 -0.074 -0.0538421423537703 -0.110921956040156 -0.2102 -0.8708 3210135 TimTec1_001260 N/C(=N/C#N)/c1sc2nc3CCCCCc3cc2c1N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 J07 compound treatment -0.381 -0.359 -0.85 0.158 0.169 0.46 0.143 0.16315785764623 0.336126831553794 -0.0266 -0.0261 3082608 TimTec1_001261 CN(C)CCNc1cn[nH]c(=O)c1Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 J08 compound treatment 0.391 0.413 0.97 0.333 0.344 0.94 0.048 0.0681578576462297 0.140414228690083 1.1865 0.8716 3210136 TimTec1_001262 CS(=O)(=O)NCCOc1ccccc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 J09 compound treatment 0.174 0.196 0.46 0.042 0.0525 0.14 0.63 0.65015785764623 1.33941143781303 1.1224 0.7884 1582682 TimTec1_001263 OC(=O)c1ccccc1NC(=O)c2ccco2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 J10 compound treatment 0.783 0.805 1.89 0.333 0.344 0.94 -0.194 -0.17384214235377 -0.358137875446949 1.4311 0.6671 1203455 TimTec1_001264 Nc1ccc(cc1)C(=O)N2CCOCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 J11 compound treatment 0.2 0.222 0.52 0.857 0.868 2.38 0.25 0.27015785764623 0.556561026358185 1.9987 0.7986 1327302 TimTec1_001265 Cc1ccccc1NC(=O)c2ccccc2NC(=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 J12 compound treatment 0.741 0.763 1.79 0.609 0.62 1.7 1.122 1.14215785764623 2.22311602970261 3.3022 0.993 1350742 TimTec1_001266 OC(=O)c1cc(C(=O)O)c2cccc(Cl)c2n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 J13 compound treatment 0.278 0.3 0.7 -0.318 -0.307 -0.84 0.0 0.0201578576462297 0.0415278609273661 -0.0568 -0.0516 1127240 TimTec1_001267 CNC(=O)c1c(N)sc2CCCCCc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 J14 compound treatment 0.125 0.147 0.34 0.2 0.211 0.58 -0.094 -0.0738421423537703 -0.152124609274622 0.4454 0.6449 3210137 TimTec1_001268 CC(C)(C)c1ccc(cc1)C(=O)CC(N2CCCCC2)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 J15 compound treatment 0.08 0.102 0.24 -0.083 -0.0725 -0.2 0.31 0.33015785764623 0.680168986061581 0.4158 0.5559 1913738 TimTec1_001269 Oc1ccc(/C=N/c2ccccc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 J16 compound treatment 0.321 0.343 0.81 0.591 0.602 1.65 0.0 0.0201578576462297 0.0415278609273661 1.4437 0.7848 1404011 TimTec1_001270 O=C(Cc1ccccc1)Oc2ccc(cc2)C3SCCS3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 J17 compound treatment -0.292 -0.27 -0.64 0.136 0.147 0.4 0.036 0.0561578576462297 0.115692636749404 -0.0679 -0.0892 1230646 TimTec1_001271 C1CCC(CC1)c2ccc3c(c2)c4CCCc5nccn3c45 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 J18 compound treatment 0.182 0.204 0.48 0.318 0.329 0.9 0.571 0.59115785764623 1.21786361077136 1.5009 0.9441 3210138 TimTec1_001272 Clc1ccc(CSC2CC(=O)N(C2=O)c3ccc(Br)cc3)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 J19 compound treatment 0.524 0.546 1.28 0.6 0.611 1.68 0.345 0.36515785764623 0.752273629221896 2.144 0.9562 1613380 TimTec1_001273 CN1C(=O)COc2ccc(cc12)C(=O)c3ccccc3C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 J20 compound treatment 0.318 0.34 0.8 0.571 0.582 1.6 0.095 0.11515785764623 0.237240463791077 1.5209 0.8439 1384728 TimTec1_001274 COc1ccc(NCC(C#N)C(=O)NCc2ccc(Cl)cc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 J21 compound treatment -0.136 -0.114 -0.27 0.095 0.106 0.29 -0.064 -0.0438421423537703 -0.0903206294229235 -0.04 -0.0986 3210139 TimTec1_001275 COc1ccc(CCNC(=N)Nc2nc(C)cc(C)n2)cc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 J22 compound treatment 0.913 0.935 2.2 0.8 0.811 2.23 0.333 0.35315785764623 0.727552037281216 2.9753 0.926 3082616 TimTec1_001276 SC1=Nc2ccccc2CN1C(=O)c3ccc(Br)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 J23 mock treatment -0.043 -0.0213 -0.05 0.182 0.193 0.53 0.122 0.14215785764623 0.292864045657606 0.4455 0.7343 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 J24 mock treatment 0.148 0.17 0.4 0.043 0.0535 0.15 -0.171 -0.15084214235377 -0.310754824227314 0.136 0.2581 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 K01 compound treatment 0.025 0.0467 0.11 0.538 0.549 1.51 -0.192 -0.17184214235377 -0.354017610123503 0.7292 0.4698 3210140 TimTec1_001277 N=c1sc(C(=O)c2ccccc2)c3scc(c4ccccc4)n13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 K02 compound treatment 0.577 0.599 1.41 0.417 0.428 1.17 0.441 0.46115785764623 0.95004636474733 2.0399 0.9876 1261528 TimTec1_001278 COc1cc(OC)cc(c1)C2C(=C(N)OC(=C2C#N)N)C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 K03 compound treatment 0.174 0.196 0.46 0.0 0.0105 0.03 0.634 0.65415785764623 1.34765196845992 1.0605 0.7446 1566998 TimTec1_001279 COc1ccc(NC(=O)Nc2ccc(OC)c(OC)c2)cc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 K04 compound treatment 0.042 0.0637 0.15 -0.08 -0.0695 -0.19 0.069 0.0891578576462297 0.183677014586272 0.0823 0.2705 1394262 TimTec1_001280 COC(=O)[C@H]1[C@H](c2ccccc2)[C@@](C#N)([C@@H]3C=CC(=C(C)N13)C(=O)OC)C(=O)N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 K05 compound treatment 0.615 0.637 1.5 0.826 0.837 2.3 0.424 0.44415785764623 0.915024109498034 2.7201 0.9405 1004876 TimTec1_001281 OC(=O)c1cc(=O)cc(o1)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 K06 compound treatment 0.31 0.332 0.78 0.038 0.0485 0.13 0.147 0.16715785764623 0.344367362200687 0.7263 0.8414 3082619 TimTec1_001282 Cc1nc(/C=C(/N)\C#N)cn1c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 K07 compound treatment 0.098 0.12 0.28 0.217 0.228 0.63 0.029 0.0491578576462297 0.101271708117341 0.582 0.8396 1429878 TimTec1_001283 COc1ccc2CCC(CC3(O)C(=O)Nc4ccccc43)C(=O)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 K08 compound treatment -0.296 -0.274 -0.65 -0.346 -0.335 -0.92 -0.333 -0.31284214235377 -0.644496315426484 -1.2769 -0.9847 1203304 TimTec1_001284 Cc1sc2nc(cc(N)c2c1C)C(=O)Oc3ccc(F)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 K09 compound treatment -0.31 -0.288 -0.68 -0.4 -0.389 -1.07 -0.298 -0.27784214235377 -0.57239167226617 -1.3399 -0.9638 3210142 TimTec1_001285 NC(=S)/C(=C\Nc1ccccc1C#N)/C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 K10 compound treatment -0.034 -0.0123 -0.03 0.0 0.0105 0.03 0.0 0.0201578576462297 0.0415278609273661 0.0239 0.41 1195774 TimTec1_001286 CC(C)c1ccc(cc1)C2C(=C(Oc3[nH]c(C)nc23)C#N)C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 K11 compound treatment -0.138 -0.116 -0.27 -0.045 -0.0345 -0.09 0.162 0.18215785764623 0.375269352126537 0.004 0.0084 1673016 TimTec1_001287 COc1nc2C(C(=C(N)Oc2[nH]1)C#N)c3ccc(OC(C)C)c(OC)c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 K12 compound treatment -0.031 -0.00935 -0.02 0.0 0.0105 0.03 0.175 0.19515785764623 0.402051076728939 0.2362 0.585 1572307 TimTec1_001288 CCCN1CC=C2C(C#N)(C#N)C(=C(C#N)C(c3ccc(OCC(=O)N)cc3)C2(C)C1)N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 K13 compound treatment 0.214 0.236 0.55 0.36 0.371 1.02 -0.046 -0.0258421423537703 -0.0532382415119046 0.8772 0.7558 1290293 TimTec1_001289 Cc1nc2c(OC(=C(C#N)C32CCC(CC3)c4ccccc4)N)[nH]1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 K14 compound treatment -0.125 -0.103 -0.24 -0.167 -0.156 -0.43 0.109 0.12915785764623 0.266082321055203 -0.2349 -0.4188 1495492 TimTec1_001290 CC(C)N1CC=C2C(C1)C(C(=C(N)C2(C#N)C#N)C#N)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 K15 compound treatment -0.143 -0.121 -0.29 0.091 0.102 0.28 0.067 0.0871578576462297 0.179556749262825 0.0999 0.2283 1213258 TimTec1_001291 CCOC(=O)C(C#N)C(c1[nH]c(C)nc1O)c2cccnc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 K16 compound treatment -0.217 -0.195 -0.46 0.24 0.251 0.69 0.12 0.14015785764623 0.288743780334159 0.2989 0.3409 1320005 TimTec1_001292 CCCc1cc(ccc1OC(C)C)C2C(=C(N)Nc3oc(OC)nc23)C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 K17 compound treatment -0.08 -0.0583 -0.14 -0.125 -0.114 -0.31 0.156 0.17615785764623 0.362908556156197 -0.0513 -0.1027 1432035 TimTec1_001293 CC1(C)CC(=O)C2=C(C1)N(Cc3ccccc3)C(=C(C#N)C42CCOCC4)N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 K18 compound treatment -0.115 -0.0933 -0.22 0.074 0.0845 0.23 0.156 0.17615785764623 0.362908556156197 0.2169 0.4484 1488829 TimTec1_001294 Clc1cccc(c1)C(=O)N(Cc2ccccc2)Cc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 K19 compound treatment 0.333 0.355 0.83 0.208 0.219 0.6 26.457 26.4771578576462 4.506469453157 3.4302 0.7421 3210143 TimTec1_001295 Fc1ccc(cc1)C(=O)[C@@H]2[C@@H](C#N)[C@@](C#N)([C@@H]3N2C=Cc4ccccc34)C(=O)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 K20 compound treatment 0.308 0.33 0.78 0.16 0.171 0.47 7.344 7.36415785764623 3.89952265752939 2.9697 0.7418 1628961 TimTec1_001296 CC1(C)C(C(=O)Nc2ccc(cc2)S(=O)(=O)c3ccc(NC(=O)C4C(C)(C)C4(C)C)cc3)C1(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 K21 compound treatment 0.143 0.165 0.39 0.0 0.0105 0.03 0.543 0.56315785764623 1.1601798962431 0.9102 0.7439 1142263 TimTec1_001297 COC(=O)C1=C(C)SC(=C(C#N)C1c2ccc(OC(C)C)c(OC)c2)N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 K22 compound treatment -0.186 -0.164 -0.39 -0.444 -0.433 -1.19 -0.658 -0.63784214235377 -1.31403943048655 -1.6695 -0.9198 1427516 TimTec1_001298 O=C(N1CN(Cc2c3CCCCc3sc12)C4CCCCC4)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 K23 mock treatment 0.0 0.0217 0.05 0.043 0.0535 0.15 -0.028 -0.0078421423537703 -0.0161558536008856 0.105 0.671 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 K24 mock treatment 0.031 0.0527 0.12 0.208 0.219 0.6 -0.07 -0.0498421423537703 -0.102681425393263 0.3589 0.5774 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 L01 compound treatment 0.742 0.764 1.8 0.333 0.344 0.94 0.417 0.43715785764623 0.900603180865971 2.1022 0.9468 1725268 TimTec1_001299 CCc1cc2c(=O)c(coc2cc1OC(=O)C)c3ccn(n3)C(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 L02 compound treatment -0.415 -0.393 -0.93 -0.552 -0.541 -1.49 -0.294 -0.27384214235377 -0.564151141619277 -1.7189 -0.9339 3082669 TimTec1_001300 N=C1S/C(=C/c2ccco2)/C(=O)N1c3nccs3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 L03 compound treatment 0.12 0.142 0.33 0.577 0.588 1.61 0.4 0.42015785764623 0.865580925616676 1.6242 0.8724 1704974 TimTec1_001301 COC1C(OC)N(CCN1S(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c3ccc(C)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 L04 compound treatment 0.259 0.281 0.66 0.407 0.418 1.15 0.097 0.11715785764623 0.241360729114524 1.1829 0.8792 1126229 TimTec1_001302 CC(C)(C)c1cc(O)cc(c1CN2CCN(CCN)CC2)C(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 L05 compound treatment 0.0 0.0217 0.05 0.13 0.141 0.39 0.059 0.0791578576462297 0.163075687969039 0.3465 0.8206 3210144 TimTec1_001303 O=C1CN2C(=C1c3nc4ccccc4c(=O)[nH]3)NC(=O)c5ccccc25 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 L06 compound treatment 0.292 0.314 0.74 0.238 0.249 0.68 0.152 0.17215785764623 0.354668025509304 1.0251 0.9615 1508923 TimTec1_001304 CN1CCC2(CC1)C(=C(N)Oc3n[nH]c(C(=O)OC(C)(C)C)c32)C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 L07 compound treatment 0.259 0.281 0.66 0.077 0.0875 0.24 0.067 0.0871578576462297 0.179556749262825 0.6237 0.86 1206601 TimTec1_001305 O=c1[nH]nc(c2ccccc2)c3ccccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 L08 compound treatment -0.034 -0.0123 -0.03 0.167 0.178 0.49 0.0 0.0201578576462297 0.0415278609273661 0.2889 0.589 3210145 TimTec1_001306 COC(=O)c1ccc2ccccc2n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 L09 compound treatment 0.407 0.429 1.01 0.143 0.154 0.42 -0.162 -0.14184214235377 -0.292213630271804 0.6571 0.5807 1306892 TimTec1_001307 OC(=O)c1c(NC(=O)c2ccc(Br)cc2)sc3CCCCc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 L10 compound treatment 0.321 0.343 0.81 0.667 0.678 1.86 1.0 1.02015785764623 2.10166052265064 2.7536 0.9427 1170047 TimTec1_001308 CC(=O)Nc1ccc(cc1)S(=O)(=O)N2CCCC2C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 L11 compound treatment 0.143 0.165 0.39 0.111 0.122 0.33 0.576 0.59615785764623 1.22816427407997 1.1255 0.846 1153508 TimTec1_001309 CCc1nc2ccccc2c(=O)n1c3ccc(OC)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 L12 compound treatment -0.091 -0.0693 -0.16 0.529 0.54 1.48 0.408 0.42815785764623 0.882061986910462 1.271 0.7335 1500311 TimTec1_001310 OC(=O)c1cc(O)nc2c(Cl)cccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 L13 compound treatment 0.034 0.0557 0.13 0.0 0.0105 0.03 0.152 0.17215785764623 0.354668025509304 0.2971 0.7835 1714700 TimTec1_001311 CCOc1ccc(NC(=O)C(=C2CCCCCC2)C#N)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 L14 compound treatment -0.273 -0.251 -0.59 -0.6 -0.589 -1.62 -0.433 -0.41284214235377 -0.850509581598812 -1.7675 -0.9194 3210146 TimTec1_001312 CN1CCN(CC1)C(CC(=O)c2ccc(C)cc2)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 L15 compound treatment 0.519 0.541 1.27 0.296 0.307 0.84 0.29 0.31015785764623 0.638966332827116 1.5895 0.9611 3082677 TimTec1_001313 C/C(=C/c1ccccc1)/C=N/c2c(C)n(C)n(c3ccccc3)c2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 L16 compound treatment -0.034 -0.0123 -0.03 0.276 0.287 0.79 0.097 0.11715785764623 0.241360729114524 0.5772 0.7004 3210147 TimTec1_001314 Clc1ccccc1C(=O)Oc2ccc(cc2)C3SCCS3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 L17 compound treatment -0.125 -0.103 -0.24 0.125 0.136 0.37 0.143 0.16315785764623 0.336126831553794 0.2687 0.482 3082679 TimTec1_001315 Clc1nsnc1N2CCOCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 L18 compound treatment 0.125 0.147 0.34 0.1 0.111 0.3 -0.024 -0.0038421423537703 -0.00791532295399254 0.37 0.8048 1080207 TimTec1_001316 CCn1c(=O)c2ccccc2[nH]c1=S 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 L19 compound treatment -0.16 -0.138 -0.33 -0.087 -0.0765 -0.21 -0.069 -0.0488421423537703 -0.10062129273154 -0.3673 -0.9177 1587528 TimTec1_001317 Clc1nc2ccccc2n3c(nnc13)c4coc5ccccc5c4=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 L20 compound treatment 0.655 0.677 1.59 0.4 0.411 1.13 0.645 0.66515785764623 1.37031342773888 2.3615 0.9905 3082732 TimTec1_001318 OC(=O)C(CC(=O)c1ccc(Cl)cc1)Sc2ccc(Br)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 L21 compound treatment 0.138 0.16 0.38 0.038 0.0485 0.13 -0.152 -0.13184214235377 -0.271612303654572 0.137 0.2841 3210266 TimTec1_001319 N#Cc1c(SC2CCCC2)nsc1SC3CCCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 L22 compound treatment 0.138 0.16 0.38 0.111 0.122 0.33 0.676 0.69615785764623 1.4341775402523 1.2377 0.8144 3210267 TimTec1_001320 Cc1n(C)c(c[n+]1c2c3CCCCCn3n(c4ccccc4)c2=O)c5ccc(C)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 L23 mock treatment -0.062 -0.0403 -0.09 0.038 0.0485 0.13 0.065 0.0851578576462297 0.175436483939379 0.1235 0.5147 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 L24 mock treatment -0.102 -0.0803 -0.19 0.029 0.0395 0.11 -0.041 -0.0208421423537703 -0.0429375782032882 -0.0712 -0.3203 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 M01 compound treatment 0.342 0.364 0.86 0.083 0.0935 0.26 0.172 0.19215785764623 0.395870678743769 0.8709 0.8913 3082736 TimTec1_001321 Cc1ccc(cc1)S(=O)(=O)N2CCC(=C(O)c3ccccc23)C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 M02 compound treatment 0.52 0.542 1.27 0.5 0.511 1.4 0.393 0.41315785764623 0.851159996984613 2.037 0.9805 3210268 TimTec1_001322 Cc1nc2C(C(=C(N)N(c2o1)c3ccccc3)C#N)c4c(C)n(nc4Cl)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 M03 compound treatment 0.083 0.105 0.25 0.0 0.0105 0.03 -0.292 -0.27184214235377 -0.56003087629583 -0.1645 -0.2685 3082738 TimTec1_001323 Nc1cc(ccc1Oc2ccc(cc2)C3CCCCC3)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 M04 compound treatment 0.08 0.102 0.24 0.048 0.0585 0.16 0.48 0.50015785764623 1.03039153855454 0.8258 0.7719 1129265 TimTec1_001324 OC(=O)c1c(SCc2ccc(C#N)cc2)nc(c3cccs3)c4CCCCc14 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 M05 compound treatment -0.125 -0.103 -0.24 0.1 0.111 0.3 -0.1 -0.0798421423537703 -0.164485405244961 -0.06 -0.142 1016658 TimTec1_001325 C[N+](C)(C)CCOC(=O)c1ccccc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 M06 compound treatment 0.125 0.147 0.34 -0.021 -0.0105 -0.03 -0.08 -0.0598421423537703 -0.123282752010496 0.1114 0.3032 1533994 TimTec1_001326 NC1=C(C#N)C(c2c(noc2N1)c3cccc(O)c3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 M07 compound treatment 0.083 0.105 0.25 0.25 0.261 0.72 0.143 0.16315785764623 0.336126831553794 0.7495 0.9049 1273967 TimTec1_001327 CCOc1ccc2nc(SCC(=O)c3cccs3)sc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 M08 compound treatment 0.074 0.0957 0.23 -0.087 -0.0765 -0.21 0.0 0.0201578576462297 0.0415278609273661 0.0326 0.105 1285313 TimTec1_001328 CC(C)(C)C1CCC2(CC1)C(C#N)C2(C#N)C(=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 M09 compound treatment -0.125 -0.103 -0.24 -0.091 -0.0805 -0.22 0.133 0.15315785764623 0.315525504936562 -0.0858 -0.1884 1588817 TimTec1_001329 CNc1sc(C(=O)CC=C)c(N)c1C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 M10 compound treatment 0.091 0.113 0.27 0.095 0.106 0.29 0.067 0.0871578576462297 0.179556749262825 0.4241 0.9819 1441689 TimTec1_001330 CCOC(=O)c1nc2C(C(=C(N)Nc2o1)C#N)c3ccc(Cl)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 M11 compound treatment -0.074 -0.0523 -0.12 0.095 0.106 0.29 0.259 0.27915785764623 0.575102220313694 0.4284 0.6533 1280958 TimTec1_001331 CCOc1ccc(cc1OC)C2C=C(N)Oc3[nH]c(COC)nc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 M12 compound treatment 0.385 0.407 0.96 0.458 0.469 1.29 0.921 0.94115785764623 1.9389100423745 2.415 0.9597 1479215 TimTec1_001332 CCc1ccc(cc1)N2C(=C(C#N)C(c3c(C)noc23)c4cccc(Cl)c4)N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 M13 compound treatment 0.556 0.578 1.36 0.217 0.228 0.63 0.167 0.18715785764623 0.385570015435153 1.3682 0.8857 3082744 TimTec1_001333 N#C/C=C/N(C#N)c1ccccc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 M14 compound treatment 1.13 1.15 2.55 0.619 0.63 1.73 0.962 0.98215785764623 2.02337548150516 3.6394 0.9872 1118063 TimTec1_001334 CCOC(=O)C1C(=C(OC(=C1C#N)N)c2ccc(Cl)cc2)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 M15 compound treatment 0.167 0.189 0.44 0.136 0.147 0.4 0.333 0.35315785764623 0.727552037281216 0.9088 0.9641 3082746 TimTec1_001335 CCOC(=O)N1CCC2(CC1)C(=C(C)Nc3oc(C)nc32)C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 M16 compound treatment 0.0 0.0217 0.05 0.0 0.0105 0.03 0.167 0.18715785764623 0.385570015435153 0.2687 0.6891 3210269 TimTec1_001336 CCCc1nc2c(o1)N(C(=O)OCC)C(=C(C#N)C32CCNCC3)N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 M17 compound treatment -0.08 -0.0583 -0.14 -0.048 -0.0375 -0.1 0.179 0.19915785764623 0.410291607375832 0.0982 0.2209 1631479 TimTec1_001337 CC(C)N1C(=C(C#N)C2(CCNCC2)C(C#N)C1=O)S 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 M18 compound treatment 0.087 0.109 0.26 0.07 0.0805 0.22 0.192 0.21215785764623 0.437073331978235 0.5277 0.955 3210270 TimTec1_001338 CCN(CC)C(=O)c1cccc(Cl)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 M19 compound treatment -0.083 -0.0613 -0.14 0.19 0.201 0.55 0.885 0.90515785764623 1.86474526655246 1.3114 0.6726 1388678 TimTec1_001339 COc1cc(ccc1OCCN2CCOCC2)C3C(=C(C)Nc4oc(C)nc34)C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 M20 compound treatment 0.08 0.102 0.24 -0.083 -0.0725 -0.2 0.167 0.18715785764623 0.385570015435153 0.2457 0.496 3082750 TimTec1_001340 CCOC(=O)c1oc2ccc(/C=N\C(C)(C)C)c(Cl)c2c1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 M21 compound treatment 0.44 0.462 1.09 0.091 0.102 0.28 0.281 0.30115785764623 0.620425138871606 1.1463 0.8945 3210271 TimTec1_001341 COC(=O)C1=C(OC(=C(C#N)C1c2ccccc2c3ccccc3)C)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 M22 compound treatment 0.435 0.457 1.07 0.524 0.535 1.47 0.645 0.66515785764623 1.37031342773888 2.2594 0.9918 1636367 TimTec1_001342 CCCCN1COc2ccc(CCNC(=O)c3ccc(Cl)cc3)cc2C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 M23 mock treatment 0.0 0.0217 0.05 0.0 0.0105 0.03 0.31 0.33015785764623 0.680168986061581 0.4388 0.6428 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 M24 mock treatment 0.16 0.182 0.43 -0.136 -0.125 -0.34 0.079 0.0991578576462297 0.204278341203505 0.1656 0.2828 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 N01 compound treatment 0.59 0.612 1.44 0.304 0.315 0.86 0.357 0.37715785764623 0.776995221162575 1.7783 0.9615 3210272 TimTec1_001343 CCc1cc2c(=O)c3c(cn4ccccc34)oc2cc1OC(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 N02 compound treatment -0.846 -0.824 -1.94 -0.625 -0.614 -1.69 -1.294 -1.27384214235377 -2.62428380334255 -3.6095 -0.9825 3082752 TimTec1_001344 Nc1nonc1N2C(=N)S/C(=C/c3ccccc3)/C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 N03 compound treatment 0.36 0.382 0.9 0.391 0.402 1.1 0.379 0.39915785764623 0.822318139720487 1.6301 0.9921 1211420 TimTec1_001345 COc1ccc(cc1)C(=O)N2c3ccccc3CCc4ccccc24 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 N04 compound treatment -0.04 -0.0183 -0.04 0.136 0.147 0.4 -0.117 -0.0968421423537703 -0.199507660494257 0.0924 0.2046 1688649 TimTec1_001346 CC(=O)Nc1[nH]c2CCCCCc2c1C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 N05 compound treatment -0.25 -0.228 -0.54 -0.333 -0.322 -0.89 0.087 0.10715785764623 0.220759402497291 -0.6942 -0.6553 1368911 TimTec1_001347 Clc1c(NCc2ccco2)cnn(c3ccccc3)c1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 N06 compound treatment 0.182 0.204 0.48 -0.05 -0.0395 -0.11 0.0 0.0201578576462297 0.0415278609273661 0.238 0.4828 1227629 TimTec1_001348 COc1ccc(NC2CS(=O)(=O)CC2OC(=O)c3ccc(F)cc3)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 N07 compound treatment 0.292 0.314 0.74 0.043 0.0535 0.15 0.065 0.0851578576462297 0.175436483939379 0.6122 0.7925 1520272 TimTec1_001349 O=C(Cc1ccccc1)Nc2c(cnn2c3ccccc3)C(=O)N4CCCCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 N08 compound treatment 1.261 1.28 2.68 0.818 0.829 2.28 0.769 0.78915785764623 1.62576987779256 3.802 0.9809 1561090 TimTec1_001350 Cc1cc2nc(SCC(=O)NN)[nH]c2cc1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 N09 compound treatment 0.375 0.397 0.93 0.13 0.141 0.39 0.455 0.47515785764623 0.978888222011456 1.3269 0.9434 1634252 TimTec1_001351 O=C(Nc1ccccc1C(=O)N2CCN(Cc3ccccc3)CC2)c4ccccn4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 N10 compound treatment 0.174 0.196 0.46 0.077 0.0875 0.24 -0.026 -0.0058421423537703 -0.0120355882774391 0.3977 0.7655 1534295 TimTec1_001352 COc1ccc(NC(=O)c2cccs2)cc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 N11 compound treatment 0.0 0.0217 0.05 0.227 0.238 0.65 0.211 0.23115785764623 0.476215852550977 0.6812 0.8414 3082818 TimTec1_001353 FC(F)(F)c1nc2ccccc2c(=O)n1c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 N12 compound treatment 0.0 0.0217 0.05 0.087 0.0975 0.27 0.136 0.15615785764623 0.321705902921731 0.3699 0.8769 3210273 TimTec1_001354 Cc1cc(OCc2ccc(Br)cc2)nc(n1)c3ccccc3O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 N13 compound treatment 0.268 0.29 0.68 -0.154 -0.143 -0.39 0.179 0.19915785764623 0.410291607375832 0.4027 0.4537 1039615 TimTec1_001355 O=c1n(c2ccccc2)c(nc3ccccc13)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 N14 compound treatment -0.346 -0.324 -0.76 -0.292 -0.281 -0.77 -1.0 -0.97984214235377 -2.01860480079591 -2.0525 -0.8953 3210274 TimTec1_001356 FC(F)(F)c1cc(NC(=O)C(=S)NCc2ccco2)ccc1Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 N15 compound treatment 0.44 0.462 1.09 0.391 0.402 1.1 0.607 0.62715785764623 1.29202838659339 2.01 0.9968 3210275 TimTec1_001357 CCOc1nnc(NS(=O)(=O)c2ccc(/N=C/c3ccccc3O)cc2)s1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 N16 compound treatment 0.0 0.0217 0.05 0.136 0.147 0.4 0.508 0.52815785764623 1.08807525308279 0.8901 0.7665 3082822 TimTec1_001358 Cc1sc(Cc2ccc(Cl)cc2)nc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 N17 compound treatment -0.148 -0.126 -0.3 -0.091 -0.0805 -0.22 -0.242 -0.22184214235377 -0.457024243209666 -0.5631 -0.9572 3082824 TimTec1_001359 N=C1SCC(=O)N1c2nccs2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 N18 compound treatment 0.136 0.158 0.37 0.45 0.461 1.27 0.0 0.0201578576462297 0.0415278609273661 0.9687 0.7342 3210276 TimTec1_001360 CCn1c(SCC(=O)Nc2cccc(Cl)c2Cl)nc3ccccc3c1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 N19 compound treatment 0.261 0.283 0.66 0.125 0.136 0.37 0.577 0.59715785764623 1.2302244067417 1.3092 0.9047 1136080 TimTec1_001361 OC(c1oc2ccccc2c1c3cnn(c3)c4ccccc4)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 N20 compound treatment 0.64 0.662 1.56 0.28 0.291 0.8 0.487 0.50715785764623 1.0448124671866 1.9628 0.9633 3210277 TimTec1_001362 FC(F)(F)c1cccc(c1)c2nc3ccccc3c(=O)o2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 N21 compound treatment 0.24 0.262 0.62 -0.125 -0.114 -0.31 0.162 0.18215785764623 0.375269352126537 0.3905 0.4964 3210278 TimTec1_001363 FC(F)(F)c1cc(NC(=O)C(=S)NCCNc2cccc3ccccc23)cc(c1)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 N22 compound treatment 0.333 0.355 0.83 0.182 0.193 0.53 0.658 0.67815785764623 1.39709515234128 1.5938 0.9314 3082828 TimTec1_001364 COc1ccc(cc1)c2cs/c(=N\Cc3ccccc3)/[nH]2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 N23 mock treatment 0.174 0.196 0.46 0.136 0.147 0.4 0.121 0.14115785764623 0.290803912995882 0.6661 0.9837 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 N24 mock treatment 0.226 0.248 0.58 0.0 0.0105 0.03 0.08 0.10015785764623 0.206338473865228 0.4722 0.7632 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 O01 compound treatment 1.063 1.08 2.48 0.367 0.378 1.04 0.029 0.0491578576462297 0.101271708117341 2.0874 0.7768 1081644 TimTec1_001365 COc1cc2CCN=C(CC#N)c2cc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 O02 compound treatment 0.478 0.5 1.18 0.296 0.307 0.84 0.357 0.37715785764623 0.776995221162575 1.6135 0.9829 1714891 TimTec1_001366 COc1cc(OC)cc(c1)[C@@H]2[C@@H](C(C)(C)C)C(C#N)(C#N)[C@@H]3N2C=Cc4ccccc34 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 O03 compound treatment 0.391 0.413 0.97 0.217 0.228 0.63 0.083 0.10315785764623 0.212518871850398 1.0441 0.8893 3082830 TimTec1_001367 CSc1nnc(c2ccccc2)n1c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 O04 compound treatment 0.13 0.152 0.36 0.36 0.371 1.02 -0.184 -0.16384214235377 -0.337536548829716 0.5989 0.5298 3210280 TimTec1_001368 CC(C)(C)OC(=O)N1C(=C(C#N)C2(CCOCC2)c3nc([nH]c13)C(F)(F)F)N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 O05 compound treatment 0.261 0.283 0.66 0.0 0.0105 0.03 0.321 0.34115785764623 0.702830445340537 0.8064 0.8331 1332895 TimTec1_001369 Cc1cc(=O)oc2cc(OC3OC(CO)C(O)C(O)C3O)ccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 O06 compound treatment 0.077 0.0987 0.23 0.348 0.359 0.99 0.138 0.15815785764623 0.325826168245178 0.8909 0.8379 1308936 TimTec1_001370 Fc1ccc(cc1)C(=O)CSC2=C(C#N)C(=O)C(C#N)C3(CCCC3)N2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 O07 compound treatment 0.433 0.455 1.07 0.217 0.228 0.63 0.595 0.61515785764623 1.26730679465271 1.7102 0.965 3210391 TimTec1_001371 O=C(NCCOc1ccccc1c2ccccc2)c3ccco3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 O08 compound treatment 0.615 0.637 1.5 0.704 0.715 1.96 0.278 0.29815785764623 0.614244740886436 2.3529 0.9246 1195667 TimTec1_001372 Cc1ccc(cc1)C(=O)[C@@H]2[C@@H](C(C)(C)C)C(C#N)(C#N)[C@@]3(C)C=Cc4ccccc4N23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 O09 compound treatment 0.259 0.281 0.66 -0.16 -0.149 -0.41 -0.135 -0.11484214235377 -0.236590048405276 0.0075 0.0092 1300208 TimTec1_001373 Nc1sc(Nc2ccccc2)c(C#N)c1C(=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 O10 compound treatment 0.462 0.484 1.14 0.52 0.531 1.46 0.237 0.25715785764623 0.529779301755782 1.8044 0.938 3210392 TimTec1_001374 COC(=O)c1ccc(cc1)[C@@H]2[C@H]3CC(CC=C3C(C#N)(C#N)C(=C2C#N)N)C(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 O11 compound treatment 0.0 0.0217 0.05 0.0 0.0105 0.03 -0.057 -0.0368421423537703 -0.0758997007908606 0.0023 0.0242 1596487 TimTec1_001375 CCCc1nc2C(C(=C(N)Oc2[nH]1)C#N)c3cccc(O)c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 O12 compound treatment 0.135 0.157 0.37 0.154 0.165 0.45 0.1 0.12015785764623 0.247541127099694 0.6167 0.9733 3082899 TimTec1_001376 COc1ccc(cc1)[C@H]2NC(=C(C#N)C(=O)[C@@H]2[n+]3ccccc3)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 O13 compound treatment 0.324 0.346 0.81 0.269 0.28 0.77 0.222 0.24215785764623 0.498877311829933 1.201 0.9806 3210393 TimTec1_001377 NC1=C(C#N)C(c2nc(oc2N1c3ccccc3)c4ccccc4)c5cccc(O)c5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 O14 compound treatment -0.083 -0.0613 -0.14 -0.037 -0.0265 -0.07 0.657 0.67715785764623 1.39503501967956 0.6801 0.4843 1397691 TimTec1_001378 CC1=C(C(C(=C(N)S1)C#N)c2ccoc2)C(=O)OCc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 O15 compound treatment 0.182 0.204 0.48 0.391 0.402 1.1 0.059 0.0791578576462297 0.163075687969039 1.0078 0.8302 1415097 TimTec1_001379 CCCc1nc2C(C(=C(N)Nc2o1)C#N)c3ccc(OC(C)C)c(OC)c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 O16 compound treatment 0.167 0.189 0.44 0.043 0.0535 0.15 0.161 0.18115785764623 0.373209219464813 0.5566 0.9305 3210394 TimTec1_001380 Clc1cccc(c1)C(=O)N2CCOCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 O17 compound treatment -0.125 -0.103 -0.24 0.261 0.272 0.75 0.083 0.10315785764623 0.212518871850398 0.4131 0.5081 3082903 TimTec1_001381 Cc1nc2C(C(=C(N)Nc2o1)C#N)c3c[nH]nc3C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 O18 compound treatment 0.2 0.222 0.52 0.167 0.178 0.49 0.029 0.0491578576462297 0.101271708117341 0.6412 0.889 1268817 TimTec1_001382 COc1ccccc1NC(=O)c2ccc(cc2)C(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 O19 compound treatment 0.375 0.397 0.93 0.04 0.0505 0.14 0.484 0.50415785764623 1.03863206920143 1.2186 0.8685 3210395 TimTec1_001383 COc1cccc(c1)[C@@H]2[C@H]3CC(C)CC=C3C(C#N)(C#N)C(=C2C#N)N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 O20 compound treatment 0.32 0.342 0.8 0.0 0.0105 0.03 -0.303 -0.28284214235377 -0.582692335574786 0.1443 0.1453 1627987 TimTec1_001384 CCOC(=O)c1c(NC(=O)C)sc2C(=O)NCCCc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 O21 compound treatment 0.0 0.0217 0.05 0.5 0.511 1.4 0.417 0.43715785764623 0.900603180865971 1.3593 0.815 1713250 TimTec1_001385 CC(C)NC(=O)CSc1cc(c2cccnc2)c3CCCCc3c1C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 O22 compound treatment -0.056 -0.0343 -0.08 -0.192 -0.181 -0.5 -0.056 -0.0358421423537703 -0.0738395681291373 -0.3771 -0.7388 3210396 TimTec1_001386 CCOC(=O)c1c(N)sc2C(=O)C(CCc12)Sc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 O23 mock treatment -1.222 -1.2 -2.82 0.333 0.344 0.94 0.229 0.24915785764623 0.513298240461996 -0.7889 -0.2611 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 O24 mock treatment -0.047 -0.0253 -0.06 0.25 0.261 0.72 -0.051 -0.0308421423537703 -0.0635389048205209 0.3422 0.4745 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 P01 compound treatment 0.464 0.486 1.14 0.161 0.172 0.47 0.412 0.43215785764623 0.890302517557355 1.4458 0.9492 3082907 TimTec1_001387 COc1ccc2c(=S)c(c3cc4ccccc4o3)c(C)oc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 P02 compound treatment 0.2 0.222 0.52 -0.067 -0.0565 -0.16 -0.054 -0.0338421423537703 -0.0697193028056908 0.1712 0.3122 1033890 TimTec1_001388 C(Cc1nc2ccccc2[nH]1)Cc3nc4ccccc4[nH]3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 P03 compound treatment 0.828 0.85 2.0 0.857 0.868 2.38 0.5 0.52015785764623 1.071594191789 3.149 0.9571 3082909 TimTec1_001389 S=CC1=C2NCCCN2C3CCCCC31 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 P04 compound treatment 0.185 0.207 0.49 0.267 0.278 0.76 0.211 0.23115785764623 0.476215852550977 0.9959 0.9744 1117255 TimTec1_001390 NC(=N)c1cccc(NC(=O)Nc2cccc(c2)C(=N)N)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 P05 compound treatment 0.2 0.222 0.52 -0.043 -0.0325 -0.09 0.0 0.0201578576462297 0.0415278609273661 0.2735 0.5155 1246425 TimTec1_001391 Cc1c(NC2CS(=O)(=O)CC2O)c(=O)n(c3ccccc3)n1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 P06 compound treatment 0.483 0.505 1.19 0.238 0.249 0.68 0.047 0.0671578576462297 0.13835409602836 1.1596 0.8424 1671747 TimTec1_001392 O=c1c(C2=NCCCCC2)c3[nH]c(cn3n1c4ccccc4)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 P07 compound treatment 0.0 0.0217 0.05 0.0 0.0105 0.03 -0.308 -0.28784214235377 -0.592992998883403 -0.2962 -0.4971 1595982 TimTec1_001393 CCCN(CCC)C(=O)c1c(NC(=O)c2ccco2)sc3CC(C)CCc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 P08 compound treatment 0.519 0.541 1.27 0.44 0.451 1.24 0.2 0.22015785764623 0.453554393272021 1.7109 0.9339 1216494 TimTec1_001394 NNC(=O)c1ccc2c(=O)[nH][nH]c(=O)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 P09 compound treatment 0.31 0.332 0.78 -0.034 -0.0235 -0.06 0.088 0.10815785764623 0.222819535159014 0.5419 0.6657 1492209 TimTec1_001395 O=c1[nH]c(nc2ccccc12)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 P10 compound treatment 0.733 0.755 1.78 0.643 0.654 1.8 0.611 0.63115785764623 1.30026891724029 2.8125 0.9902 1735994 TimTec1_001396 CCn1c(N)c(sc1=S)C(=O)N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 P11 compound treatment 0.2 0.222 0.52 0.269 0.28 0.77 0.5 0.52015785764623 1.071594191789 1.3632 0.9615 1341596 TimTec1_001397 CCc1nc2ccccc2c(=O)n1c3ccccc3Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 P12 compound treatment 0.25 0.272 0.64 0.029 0.0395 0.11 0.212 0.23215785764623 0.4782759852127 0.7078 0.8787 1919107 TimTec1_001398 Cc1cc(NCCCN2CCOCC2)nc(n1)c3ccccc3O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 P13 compound treatment 0.367 0.389 0.91 0.333 0.344 0.94 0.452 0.47215785764623 0.972707824026286 1.6345 0.9997 1420208 TimTec1_001399 CCOC(=O)c1c(NC(=O)C2C(C)(C)C2(C)C)sc3CCCc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 P14 compound treatment 0.488 0.51 1.2 0.0 0.0105 0.03 -0.882 -0.86184214235377 -1.77550914671256 -0.3162 -0.1476 1140583 TimTec1_001400 COc1ccc(C)cc1NC(=O)C(=S)NCc2ccco2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 P15 compound treatment 0.321 0.343 0.81 0.0 0.0105 0.03 0.375 0.39515785764623 0.814077609073594 0.9521 0.8308 3210397 TimTec1_001401 NC(=N)NS(=O)(=O)c1ccc(/N=C/c2ccccc2O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 P16 compound treatment 0.231 0.253 0.59 0.241 0.252 0.69 0.182 0.20215785764623 0.416472005361002 0.9827 0.9805 1142293 TimTec1_001402 O=C(Oc1ccc(cc1)C2SCCS2)C3CCCCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 P17 compound treatment 0.462 0.484 1.14 0.273 0.284 0.78 0.387 0.40715785764623 0.838799201014273 1.591 0.9857 1739320 TimTec1_001403 Clc1ccccc1C(=O)Nc2nonc2NC=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 P18 compound treatment 0.276 0.298 0.7 0.043 0.0535 0.15 0.1 0.12015785764623 0.247541127099694 0.6321 0.8349 1453837 TimTec1_001404 O=C(Cc1ccccc1)c2ccccc2C(=O)NCc3cccs3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 P19 compound treatment 0.107 0.129 0.3 0.304 0.315 0.86 0.222 0.24215785764623 0.498877311829933 0.9618 0.9223 1670037 TimTec1_001405 CCc1cccc(CC)c1NC(=O)COc2ccccc2C(=O)N3CCOCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 P20 compound treatment 0.071 0.0927 0.22 -0.077 -0.0665 -0.18 0.0 0.0201578576462297 0.0415278609273661 0.0444 0.1545 3210398 TimTec1_001406 CC(C)Cc1ccc(/C=C/C(=O)N2CCN(C\C=C\c3ccccc3)CC2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 P21 compound treatment 0.6 0.622 1.46 0.321 0.332 0.91 0.041 0.0611578576462297 0.12599330005802 1.443 0.8353 3082991 TimTec1_001407 Cc1nc(SCc2noc(CSc3nc(C)c(C)c(C)c3C#N)n2)c(C#N)c(C)c1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 P22 compound treatment 0.233 0.255 0.6 0.393 0.404 1.11 0.459 0.47915785764623 0.987128752658349 1.556 0.9719 3210399 TimTec1_001408 Cc1ccc2NC(=O)/C(=N\N3C(=O)c4ccccc4C3=O)/c2c1Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 P23 mock treatment 0.032 0.0537 0.13 -0.053 -0.0425 -0.12 -0.216 -0.19584214235377 -0.403460794004861 -0.2274 -0.5186 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2066 P24 mock treatment -0.048 -0.0263 -0.06 -0.297 -0.286 -0.79 -0.262 -0.24184214235377 -0.498226896444132 -0.7779 -0.8332 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 A01 compound treatment -0.61 -0.588 -1.38 -0.208 -0.197 -0.54 -0.25 -0.22984214235377 -0.473505304503453 -1.3857 -0.8882 1609023 TimTec1_001409 COc1ccc(CC(=O)n2[nH]c(=O)ccc2=O)cc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 A02 compound treatment -0.167 -0.145 -0.34 0.042 0.0525 0.14 -0.216 -0.19584214235377 -0.403460794004861 -0.347 -0.6329 3210400 TimTec1_001410 CCN1C/C(=C\c2ccc3OCOc3c2)/C(=O)\C(=C\c4ccc5OCOc5c4)\C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 A03 compound treatment 0.08 0.102 0.24 0.083 0.0935 0.26 0.185 0.20515785764623 0.422652403346172 0.5305 0.9655 3210401 TimTec1_001411 OCC1OC(C(O)C1O)N2C3CCNC(=O)C3N=C2N4CCCCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 A04 compound treatment -0.071 -0.0493 -0.12 -0.045 -0.0345 -0.09 -0.303 -0.28284214235377 -0.582692335574786 -0.4581 -0.7614 1501937 TimTec1_001412 O=C(Nc1cccc(c1)N2CCCC2=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 A05 compound treatment -0.125 -0.103 -0.24 -0.174 -0.163 -0.45 0.103 0.12315785764623 0.253721525084863 -0.2532 -0.444 1302244 TimTec1_001413 CS(=O)(=O)N(Cc1ccccc1)c2ccccc2C(=O)NC3CCCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 A06 compound treatment 0.381 0.403 0.95 0.429 0.44 1.21 0.083 0.10315785764623 0.212518871850398 1.3669 0.8821 3082998 TimTec1_001414 Nc1nc(SCc2ccccc2)n(n1)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 A07 compound treatment -0.136 -0.114 -0.27 -0.2 -0.189 -0.52 -0.207 -0.18684214235377 -0.384919600049352 -0.6781 -0.9672 1224047 TimTec1_001415 COc1ccccc1c2nn(CNc3ccccc3)c(=S)o2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 A08 compound treatment -0.045 -0.0233 -0.05 -0.091 -0.0805 -0.22 -0.054 -0.0338421423537703 -0.0697193028056908 -0.1996 -0.8379 3083000 TimTec1_001416 CCOC(=O)c1sc(SC)nc1N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 A09 compound treatment 0.2 0.222 0.52 0.4 0.411 1.13 0.516 0.53615785764623 1.10455631437658 1.5901 0.9563 1232083 TimTec1_001417 Brc1ccc2C(=O)N(C(c3ccccc3)c4ccccc4)C(=O)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 A10 compound treatment 0.304 0.326 0.77 0.476 0.487 1.34 0.0 0.0201578576462297 0.0415278609273661 1.2381 0.8033 1258394 TimTec1_001418 CCN(CC)C(=O)c1c[nH]c2ccccc2c1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 A11 compound treatment 0.435 0.457 1.07 0.318 0.329 0.9 0.182 0.20215785764623 0.416472005361002 1.3819 0.9441 1352649 TimTec1_001419 C(N1CCCN(Cc2ccccc2)C1c3ccncc3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 A12 compound treatment 1.524 1.55 2.91 0.478 0.489 1.34 1.028 1.04815785764623 2.1307232005615 3.6856 0.9576 1285436 TimTec1_001420 Brc1ccc(NC(=O)c2c[nH]c3ccccc3c2=O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 A13 compound treatment 0.561 0.583 1.37 0.04 0.0505 0.14 0.074 0.0941578576462297 0.193977677894888 0.9835 0.7069 3210402 TimTec1_001421 COc1cc(cc(OC)c1OC)C/2=NOC(=O)\C2=C/c3ccc(Cl)cc3Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 A14 compound treatment 0.576 0.598 1.41 0.36 0.371 1.02 0.388 0.40815785764623 0.840859333675997 1.885 0.9773 3083004 TimTec1_001422 CC1(C)CC(=O)C2=C(C1)OC3=C(C2c4cccnc4)C(=O)CC(C)(C)C3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 A15 compound treatment 0.042 0.0637 0.15 -0.04 -0.0295 -0.08 -0.147 -0.12684214235377 -0.261311640345955 -0.1111 -0.3564 3210403 TimTec1_001423 CSc1sc(C)cc1C(=O)N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 A16 compound treatment 0.308 0.33 0.78 0.3 0.311 0.85 -0.096 -0.0758421423537703 -0.156244874598068 0.8502 0.7307 1473282 TimTec1_001424 N=c1[nH]c(cs1)c2ccc3OCCOc3c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 A17 compound treatment 1.0 1.02 2.4 0.826 0.837 2.3 0.051 0.0711578576462297 0.146594626675253 2.7993 0.8409 1291516 TimTec1_001425 Nc1nonc1NC(=O)CSc2ccc(Cl)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 A18 compound treatment 0.789 0.811 1.91 0.6 0.611 1.68 0.366 0.38615785764623 0.795536415118084 2.5289 0.9501 1069221 TimTec1_001426 CSc1nnnn1c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 A19 compound treatment 0.0 0.0217 0.05 0.361 0.372 1.02 0.462 0.48215785764623 0.993309150643519 1.1923 0.8365 1502089 TimTec1_001427 COc1ccc(cc1)C2C3CCC=C3C(=C(N)C2(C#N)C#N)C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 A20 compound treatment -0.13 -0.108 -0.25 -0.19 -0.179 -0.49 0.069 0.0891578576462297 0.183677014586272 -0.3258 -0.5572 1057528 TimTec1_001428 CC(=O)Oc1cccc2ccc(O)nc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 A21 compound treatment 0.545 0.567 1.33 0.8 0.811 2.23 0.29 0.31015785764623 0.638966332827116 2.4244 0.907 3210521 TimTec1_001429 Cc1c(C)c(/C=N/O)c(C)c(C)c1/C=N/O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 A22 compound treatment 0.222 0.244 0.57 0.55 0.561 1.54 0.414 0.43415785764623 0.894422782880802 1.7366 0.9281 1551108 TimTec1_001430 CCOC(=O)C1CCN(CC1)C(=O)Nc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 A23 mock treatment 0.28 0.302 0.71 -0.087 -0.0765 -0.21 -0.057 -0.0368421423537703 -0.0758997007908606 0.2446 0.3288 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 A24 mock treatment 0.217 0.239 0.56 -0.043 -0.0325 -0.09 0.179 0.19915785764623 0.410291607375832 0.5095 0.7268 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 B01 compound treatment 0.711 0.733 1.72 0.208 0.219 0.6 0.179 0.19915785764623 0.410291607375832 1.5787 0.8439 1318272 TimTec1_001431 COc1ccc2nc(sc2c1)C(=O)N3CCN(C)CC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 B02 compound treatment 0.111 0.133 0.31 -0.043 -0.0325 -0.09 0.286 0.30615785764623 0.630725802180222 0.4928 0.6948 1256461 TimTec1_001432 OC(=O)c1ccc(Nc2nnc(c3ccccc3)c(n2)c4ccccc4)cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 B03 compound treatment 0.24 0.262 0.62 0.154 0.165 0.45 0.385 0.40515785764623 0.834678935690827 1.0983 0.9708 3083011 TimTec1_001433 FC(F)(F)c1cccc(c1)c2ccc(/C=C(\C#N)/c3ccccc3)o2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 B04 compound treatment 0.074 0.0957 0.23 0.048 0.0585 0.16 0.0 0.0201578576462297 0.0415278609273661 0.2468 0.8822 3210522 TimTec1_001434 C(C1COC(=N1)C2=N[C@@H](Cc3ccccc3)CO2)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 B05 compound treatment 0.154 0.176 0.41 0.048 0.0585 0.16 0.192 0.21215785764623 0.437073331978235 0.5838 0.9376 3083012 TimTec1_001435 Cc1nnc(/N=C/2\S/C(=C/c3ccc(cc3)C(=O)O)/C(=O)N2CC=C)s1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 B06 compound treatment 0.038 0.0597 0.14 0.043 0.0535 0.15 0.222 0.24215785764623 0.498877311829933 0.454 0.8427 3210523 TimTec1_001436 C/C(=N\O)/c1ccc2OCCOCCOCCOc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 B07 compound treatment 0.087 0.109 0.26 -0.143 -0.132 -0.36 -0.185 -0.16484214235377 -0.33959668149144 -0.2586 -0.4622 1208416 TimTec1_001437 O=C1N(CSc2nc3ccccc3s2)c4cccc5cccc1c45 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 B08 compound treatment -0.269 -0.247 -0.58 -0.261 -0.25 -0.69 -0.452 -0.43184214235377 -0.889652102171554 -1.2469 -0.9846 3210524 TimTec1_001438 C[C@@H]1[C@@H]2CCC3[C@@](C)(CC(=O)O)CCC[C@]3(C)C2Cc4occc14 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 B09 compound treatment -0.542 -0.52 -1.22 -0.286 -0.275 -0.76 -0.437 -0.41684214235377 -0.858750112245705 -1.6395 -0.9783 1668666 TimTec1_001439 C(SCc1ccccc1)c2cn3ccccc3n2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 B10 compound treatment 0.1 0.122 0.29 0.5 0.511 1.4 0.742 0.76215785764623 1.57014629592604 1.8817 0.8855 3210525 TimTec1_001440 ONC(=O)c1cccc2/C(=N\O)/c3ccccc3-c21 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 B11 compound treatment 0.227 0.249 0.58 0.3 0.311 0.85 0.154 0.17415785764623 0.35878829083275 1.0375 0.9475 3083091 TimTec1_001441 CCCOc1ccc(/C=C/C(=O)Nc2nnc[nH]2)cc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 B12 compound treatment 0.5 0.522 1.23 0.429 0.44 1.21 0.837 0.85715785764623 1.76585889878975 2.4253 0.9834 1621908 TimTec1_001442 NS(=O)(=O)c1nn2cc(nc2s1)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 B13 compound treatment 0.805 0.827 1.94 0.217 0.228 0.63 0.63 0.65015785764623 1.33941143781303 2.257 0.924 1239473 TimTec1_001443 Clc1c(NCc2ccccc2)cn[nH]c1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 B14 compound treatment 0.37 0.392 0.92 0.208 0.219 0.6 0.333 0.35315785764623 0.727552037281216 1.2987 0.9849 3210526 TimTec1_001444 OC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)/C=C/c3ccccn3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 B15 compound treatment 0.174 0.196 0.46 0.238 0.249 0.68 -0.094 -0.0738421423537703 -0.152124609274622 0.5722 0.6832 3210527 TimTec1_001445 Brc1cc(c2coc3ccccc3c2=O)c4OCOCc4c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 B16 compound treatment -0.25 -0.228 -0.54 0.043 0.0535 0.15 0.172 0.19215785764623 0.395870678743769 0.0034 0.0049 3083094 TimTec1_001446 COc1cc(SC#N)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 B17 compound treatment 0.16 0.182 0.43 0.227 0.238 0.65 -0.034 -0.0138421423537703 -0.0285166495712253 0.6071 0.7777 1121522 TimTec1_001447 COc1ccc(CCCc2nc3ccccc3[nH]2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 B18 compound treatment -0.32 -0.298 -0.7 -0.435 -0.424 -1.17 -0.393 -0.37284214235377 -0.768104275129881 -1.522 -0.9738 3210528 TimTec1_001448 CNC(=S)Nc1ccc(OC)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 B19 compound treatment 0.304 0.326 0.77 0.136 0.147 0.4 0.083 0.10315785764623 0.212518871850398 0.7975 0.8949 1022826 TimTec1_001449 O=C(Nc1ccccc1)Oc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 B20 compound treatment 0.44 0.462 1.09 0.208 0.219 0.6 0.667 0.68715785764623 1.41563634629679 1.791 0.9514 3083097 TimTec1_001450 CC1CCCCN1C(=O)c2ccc(Br)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 B21 compound treatment -0.615 -0.593 -1.4 -0.429 -0.418 -1.15 -0.5 -0.47984214235377 -0.988538469934271 -2.0405 -0.99 3210529 TimTec1_001451 O=C(NCc1ccco1)c2ccccc2N(Cc3ccccc3)S(=O)(=O)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 B22 compound treatment 0.81 0.832 1.96 0.45 0.461 1.27 0.5 0.52015785764623 1.071594191789 2.4788 0.9666 1271782 TimTec1_001452 CC(=O)Oc1ccc2c(NC3(OC(=O)C)C(=O)c4ccccc4C23OC(=O)C)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 B23 mock treatment 0.143 0.165 0.39 0.136 0.147 0.4 0.152 0.17215785764623 0.354668025509304 0.6609 0.9986 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 B24 mock treatment 0.0 0.0217 0.05 0.045 0.0555 0.15 -0.065 -0.0448421423537703 -0.0923807620846468 0.0642 0.346 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 C01 compound treatment 0.022 0.0437 0.1 0.032 0.0425 0.12 -0.03 -0.0098421423537703 -0.0202761189243322 0.1151 0.7334 1645231 TimTec1_001453 CCn1cnc2c(=O)[nH][nH]c(=O)c12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 C02 compound treatment -1.308 -1.29 -3.03 -0.385 -0.374 -1.03 -1.297 -1.27684214235377 -2.63046420132772 -3.8598 -0.9325 2086755 TimTec1_001454 CCOC(=O)N1C/C(=C\c2ccccc2)/C(=O)\C(=C\c3ccccc3)\C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 C03 compound treatment 0.36 0.382 0.9 0.583 0.594 1.63 0.5 0.52015785764623 1.071594191789 2.0786 0.9677 1308938 TimTec1_001455 CCc1cc2c(=O)c(coc2cc1OC(C)C(=O)O)c3csc(C)n3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 C04 compound treatment 0.074 0.0957 0.23 0.125 0.136 0.37 0.029 0.0491578576462297 0.101271708117341 0.4034 0.903 1446072 TimTec1_001456 CC1CCCN(C1)C(=O)c2cc3ccccc3oc2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 C05 compound treatment 0.208 0.23 0.54 -0.125 -0.114 -0.31 0.115 0.13515785764623 0.278443117025543 0.2911 0.4254 1636408 TimTec1_001457 Cc1ccc(NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)OCc4ccccc4)cc1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 C06 compound treatment -0.115 -0.0933 -0.22 0.154 0.165 0.45 -0.185 -0.16484214235377 -0.33959668149144 -0.0618 -0.1019 3083101 TimTec1_001458 Nc1n/c(=N\c2ccccc2)/ss1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 C07 compound treatment 0.269 0.291 0.68 0.409 0.42 1.15 0.6 0.62015785764623 1.27760745796133 1.798 0.971 1676195 TimTec1_001459 CCSc1nc2ccccc2n1CC(=O)N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 C08 compound treatment 0.522 0.544 1.28 0.55 0.561 1.54 0.0 0.0201578576462297 0.0415278609273661 1.6516 0.8248 3083103 TimTec1_001460 CSc1nc(N)c(s1)C(=O)Nc2ccc(cc2)N(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 C09 compound treatment 0.269 0.291 0.68 -0.273 -0.262 -0.72 0.158 0.17815785764623 0.367028821479643 0.1903 0.1796 3210530 TimTec1_001461 Cc1nc2ccc(/N=C/c3ccccc3O)cc2s1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 C10 compound treatment 0.13 0.152 0.36 0.688 0.699 1.92 0.071 0.0911578576462297 0.187797279909719 1.4226 0.7253 1342383 TimTec1_001462 O=C(N(Cc1ccccc1)Cc2ccccc2)c3c[nH]c4ccccc4c3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 C11 compound treatment 0.478 0.5 1.18 0.591 0.602 1.65 0.457 0.47715785764623 0.983008487334903 2.2005 0.9763 1668351 TimTec1_001463 OC(=O)C1CCCN1C(=O)Nc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 C12 compound treatment 0.7 0.722 1.7 1.348 1.36 3.2 1.156 1.17615785764623 2.25470895386242 4.1303 0.9677 1266673 TimTec1_001464 O=C(Nc1ncccn1)c2c[nH]c3ccccc3c2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 C13 compound treatment -1.711 -1.69 -3.97 -0.417 -0.406 -1.12 -0.656 -0.63584214235377 -1.3099191651631 -3.6955 -0.8533 3083106 TimTec1_001465 Fc1ccccc1C/2=NOC(=O)\C2=C/Nc3ccc(Cl)cn3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 C14 compound treatment 0.308 0.33 0.78 0.167 0.178 0.49 0.188 0.20815785764623 0.428832801331342 0.977 0.9658 1516165 TimTec1_001466 CCOC(=O)C1=C(C)OC(=C(C1c2cccnc2)C(=O)OCC)N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 C15 compound treatment -0.037 -0.0153 -0.04 0.04 0.0505 0.14 0.053 0.0731578576462297 0.1507148919987 0.1464 0.7033 3083108 TimTec1_001467 CSc1sc(C)cc1/C=N/O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 C16 compound treatment -0.04 -0.0183 -0.04 0.125 0.136 0.37 -0.103 -0.0828421423537703 -0.170665803230131 0.0916 0.2223 3210531 TimTec1_001468 Clc1ccc(NC(=O)/N=c/2\[nH]c(cs2)c3ccccc3)cc1Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 C17 compound treatment 0.16 0.182 0.43 0.348 0.359 0.99 0.192 0.21215785764623 0.437073331978235 1.0679 0.921 3083183 TimTec1_001469 Nc1nonc1NC(=O)CSC(=N)Nc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 C18 compound treatment 0.214 0.236 0.55 0.024 0.0345 0.09 0.214 0.23415785764623 0.482396250536147 0.6534 0.8818 1579055 TimTec1_001470 COc1ccc(cc1)C2(CC3CC4CC(C3)C2)C4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 C19 compound treatment -0.385 -0.363 -0.85 0.045 0.0555 0.15 -0.038 -0.0178421423537703 -0.0367571802181184 -0.4266 -0.4909 1328959 TimTec1_001471 CCOc1ccc(OCC)c(c1)C2C(Cc3ccccc3)N4C(C=Cc5ccccc45)C2(C#N)C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 C20 compound treatment 0.042 0.0637 0.15 0.095 0.106 0.29 0.067 0.0871578576462297 0.179556749262825 0.3576 0.9598 3083185 TimTec1_001472 COC(=O)Nc1nccs1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 C21 compound treatment 0.067 0.0887 0.21 0.182 0.193 0.53 0.211 0.23115785764623 0.476215852550977 0.7008 0.9448 1288354 TimTec1_001473 Cc1ccc(c(C)c1)c2c(C#N)c(N)n(C)c(=O)c2C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 C22 compound treatment 0.2 0.222 0.52 -0.045 -0.0345 -0.09 -0.111 -0.0908421423537703 -0.187146864523917 0.1383 0.2461 1283442 TimTec1_001474 O=C(Nc1ccc2OCOc2c1)C3(CC4CC5CC(C4)C3)C5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 C23 mock treatment -0.087 -0.0653 -0.15 0.045 0.0555 0.15 -0.088 -0.0678421423537703 -0.139763813304282 -0.0813 -0.3155 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 C24 mock treatment -0.071 -0.0493 -0.12 -0.125 -0.114 -0.31 0.175 0.19515785764623 0.402051076728939 -0.0165 -0.0315 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 D01 compound treatment 1.088 1.11 2.5 0.5 0.511 1.4 0.846 0.86615785764623 1.78440009274526 3.2863 0.9722 3083186 TimTec1_001475 O=C1CC(Sc2ccc3ccccc3c2)C4COC1O4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 D02 compound treatment 0.52 0.542 1.27 0.37 0.381 1.05 0.22 0.24015785764623 0.494757046506486 1.625 0.9442 1501922 TimTec1_001476 OC(=O)c1nn(Cc2ccccc2)nc1C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 D03 compound treatment 0.08 0.102 0.24 0.217 0.228 0.63 0.952 0.97215785764623 2.00277415488792 1.6553 0.7839 3210532 TimTec1_001477 S/C(=C(/C(=O)c1ccccc1)\[n+]2ccccc2)/NC(=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 D04 compound treatment 0.208 0.23 0.54 0.208 0.219 0.6 14.737 14.7571578576462 4.27187032923058 3.125 0.7188 3083190 TimTec1_001478 O=C(N[C@@H]1COC(=O)C1)OCc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 D05 compound treatment 0.174 0.196 0.46 -0.161 -0.15 -0.41 0.233 0.25315785764623 0.521538771108889 0.3282 0.4056 3210533 TimTec1_001479 O=C(C(=C1Nc2ccccc2N1)C#N)c3cc[n+](Cc4ccccc4)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 D06 compound treatment 0.154 0.176 0.41 0.087 0.0975 0.27 0.426 0.44615785764623 0.919144374821481 0.924 0.8861 3083192 TimTec1_001480 OC(=O)c1ccc(/C=C/C#N)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 D07 compound treatment -0.286 -0.264 -0.62 -0.13 -0.119 -0.33 -0.314 -0.29384214235377 -0.605353794853742 -0.898 -0.9679 1703831 TimTec1_001481 Brc1ccc(NC(=O)C2(CCN3CC2)c4ccccc4C3)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 D08 compound treatment 0.462 0.484 1.14 0.087 0.0975 0.27 -0.08 -0.0598421423537703 -0.123282752010496 0.7405 0.63 1474907 TimTec1_001482 OC1CC(c2ccccc2Cl)C3(C(C1)c4ccccc4Cl)C(=O)NC(=O)NC3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 D09 compound treatment -0.323 -0.301 -0.71 0.032 0.0425 0.12 -0.138 -0.11784214235377 -0.242770446390446 -0.482 -0.6355 3210647 TimTec1_001483 Cc1cccn2c(=O)c(/C=N/c3ccc(Cl)cc3)c(Sc4ccccc4)nc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 D10 compound treatment -0.406 -0.384 -0.9 -0.821 -0.81 -2.23 -0.625 -0.60484214235377 -1.24605505264968 -2.5271 -0.9335 3083196 TimTec1_001484 Cc1ccc(cc1)S(=O)(=O)c2ccc(/C=C/c3ccco3)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 D11 compound treatment 0.172 0.194 0.46 0.292 0.303 0.83 0.176 0.19615785764623 0.404111209390662 0.9763 0.9474 1185515 TimTec1_001485 O=C(NCCc1nc2ccccc2[nH]1)c3cccs3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 D12 compound treatment 0.731 0.753 1.77 0.931 0.942 2.59 0.773 0.79315785764623 1.63401040843946 3.4593 0.9785 3083198 TimTec1_001486 COc1ccc(/C=C/2\N=C(N(C2=O)c3nc4ccc(cc4s3)C(=O)O)c5ccccc5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 D13 compound treatment 0.733 0.755 1.78 0.654 0.665 1.83 0.52 0.54015785764623 1.11279684502347 2.7217 0.9793 1329192 TimTec1_001487 Cc1cc(=O)n2c3C(=O)N(Cc4ccccc4)C(=O)c3sc2n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 D14 compound treatment -0.29 -0.268 -0.63 0.4 0.411 1.13 0.0 0.0201578576462297 0.0415278609273661 0.3108 0.2403 3210648 TimTec1_001488 CC(=O)Nc1ccc(cc1C(=O)O)S(=O)(=O)NN2C(=O)/C(=C/c3ccco3)/N=C2c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 D15 compound treatment 0.269 0.291 0.68 0.76 0.771 2.12 -0.107 -0.0868421423537703 -0.178906333877024 1.5139 0.6782 3083200 TimTec1_001489 Cc1nnc(C)n1/N=C/c2ccccn2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 D16 compound treatment -0.083 -0.0613 -0.14 0.13 0.141 0.39 -0.091 -0.0708421423537703 -0.145944211289452 0.0554 0.1266 1026134 TimTec1_001490 O=C(c1cc2ccccc2o1)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 D17 compound treatment -0.038 -0.0163 -0.04 0.148 0.159 0.44 0.129 0.14915785764623 0.307284974289669 0.4067 0.761 1337169 TimTec1_001491 CCCC(=O)c1ccc(cc1)C(C)CCC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 D18 compound treatment 0.36 0.382 0.9 -0.125 -0.114 -0.31 -0.076 -0.0558421423537703 -0.115042221363603 0.2704 0.2821 1082112 TimTec1_001492 COc1cccc(NC(=S)Nc2ccccc2)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 D19 compound treatment 0.269 0.291 0.68 0.01 0.0205 0.06 0.029 0.0491578576462297 0.101271708117341 0.4858 0.7005 1198422 TimTec1_001493 NC(=O)CCNC(=O)C(c1ccccc1)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 D20 compound treatment 0.192 0.214 0.5 0.381 0.392 1.08 -0.11 -0.0898421423537703 -0.185086731862194 0.8045 0.6694 1112637 TimTec1_001494 CCC(C)NC(=O)c1ccc(Cl)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 D21 compound treatment 0.185 0.207 0.49 0.259 0.27 0.74 0.065 0.0851578576462297 0.175436483939379 0.8096 0.8964 3210649 TimTec1_001495 Fc1ccc(cc1)c2cs/c(=N\c3ccccc3)/n2Cc4cccnc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 D22 compound treatment 0.071 0.0927 0.22 -0.037 -0.0265 -0.07 0.152 0.17215785764623 0.354668025509304 0.2886 0.683 1228411 TimTec1_001496 OC1(C2C(=O)NC(=O)NC2=O)C(=O)c3ccccc3C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 D23 mock treatment -0.038 -0.0163 -0.04 0.208 0.219 0.6 -0.053 -0.0328421423537703 -0.0676591701439675 0.2854 0.4714 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 D24 mock treatment 0.5 0.522 1.23 0.407 0.418 1.15 -0.114 -0.0938421423537703 -0.193327262509087 1.2593 0.7447 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 E01 compound treatment -1.675 -1.65 -3.89 -0.84 -0.829 -2.28 -0.567 -0.54684214235377 -1.12656735826973 -4.2118 -0.9064 1636299 TimTec1_001497 COc1ccc2C=CC3C=CC(O)C4Oc1c2C43CCN(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 E02 compound treatment -0.531 -0.509 -1.2 -1.091 -1.08 -2.97 -0.81 -0.78984214235377 -1.62717959506849 -3.3453 -0.9315 3083205 TimTec1_001498 CC(C)(C)C1C/C(=C\c2ccc3OCOc3c2)/C(=O)\C(=C\c4ccc5OCOc5c4)\C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 E03 compound treatment -0.25 -0.228 -0.54 0.0 0.0105 0.03 -0.242 -0.22184214235377 -0.457024243209666 -0.5573 -0.7895 3210650 TimTec1_001499 Cn1c(=O)c(C2=NNC3=NNC(C23)c4ccccc4)c(O)c5ccccc15 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 E04 compound treatment 0.077 0.0987 0.23 0.095 0.106 0.29 0.162 0.18215785764623 0.375269352126537 0.5181 0.9812 3083208 TimTec1_001500 O=C(N1CCCCC1)c2cccs2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 E05 compound treatment 0.077 0.0987 0.23 0.0 0.0105 0.03 -0.011 0.0091578576462297 0.01886640164841 0.1616 0.6888 1501857 TimTec1_001501 COc1ccc(NC(=O)CC2CS(=O)(=O)CC2CC(=O)Nc3ccc(OC)cc3)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 E06 compound treatment 0.5 0.522 1.23 0.65 0.661 1.82 0.606 0.62615785764623 1.28996825393167 2.5012 0.9837 1493097 TimTec1_001502 CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cnnc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 E07 compound treatment 0.042 0.0637 0.15 0.238 0.249 0.68 -0.069 -0.0488421423537703 -0.10062129273154 0.4227 0.5984 3210651 TimTec1_001503 Oc1ccc(/C=N/c2ccc(cc2)N3CCOCC3)cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 E08 compound treatment 0.045 0.0667 0.16 0.524 0.535 1.47 -0.167 -0.14684214235377 -0.302514293580421 0.7639 0.5066 1097150 TimTec1_001504 COc1ccc(NC(=O)c2sc(SC)nc2N)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 E09 compound treatment 0.45 0.472 1.11 0.25 0.261 0.72 0.379 0.39915785764623 0.822318139720487 1.5287 0.9827 3210652 TimTec1_001505 O=C/1Nc2ccccc2\C1=N/N3C(=O)C4C=CC=CC4C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 E10 compound treatment 0.92 0.942 2.22 1.05 1.06 2.85 1.444 1.46415785764623 2.48984119985933 4.3595 0.9948 1413901 TimTec1_001506 O=C(N(c1ccccc1)c2ccccc2)c3c[nH]c4ccccc4c3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 E11 compound treatment 0.704 0.726 1.71 0.565 0.576 1.58 0.929 0.94915785764623 1.95539110366829 3.0276 0.9961 3210653 TimTec1_001507 CC(C)(C)C(=O)CSc1ncnc2[nH]cnc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 E12 compound treatment 0.565 0.587 1.38 0.25 0.261 0.72 0.548 0.56815785764623 1.17048055955172 1.8859 0.9691 1279481 TimTec1_001508 CCOC(=O)CC(N)c1ccccc1Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 E13 compound treatment 0.905 0.927 2.18 0.115 0.126 0.34 0.375 0.39515785764623 0.814077609073594 1.9277 0.8195 3210654 TimTec1_001509 CCc1sc2sncc2c1Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 E14 compound treatment 0.417 0.439 1.03 0.13 0.141 0.39 0.452 0.47215785764623 0.972707824026286 1.3803 0.9392 1490642 TimTec1_001510 Cc1ccc(s1)C(C2C(=O)CC(C)(C)CC2=O)C3C(=O)CC(C)(C)CC3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 E15 compound treatment 0.0 0.0217 0.05 -0.042 -0.0315 -0.09 0.054 0.0741578576462297 0.152775024660423 0.0677 0.3705 3082121 TimTec1_001511 CCSc1cc(CC)sc1C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 E16 compound treatment 0.556 0.578 1.36 0.913 0.924 2.54 0.438 0.45815785764623 0.94386596676216 2.7946 0.9225 3082123 TimTec1_001512 CN(C(=O)CSC(=S)N1CCCC1)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 E17 compound treatment -0.125 -0.103 -0.24 0.15 0.161 0.44 0.0 0.0201578576462297 0.0415278609273661 0.1383 0.2736 3210655 TimTec1_001513 CCOC(=O)/C=C(/C)\Nc1nonc1NC(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 E18 compound treatment 0.19 0.212 0.5 0.05 0.0605 0.17 0.633 0.65315785764623 1.3455918357982 1.1604 0.8034 3082125 TimTec1_001514 Nc1nnc(o1)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 E19 compound treatment -0.022 -3.46E-4 0.0 0.0 0.0105 0.03 -0.345 -0.32484214235377 -0.669217907367164 -0.3701 -0.5525 1386928 TimTec1_001515 Cc1ccc(C2C(Cc3ccccc3)N4C=Cc5ccccc5C4C2(C#N)C(=O)N)c(C)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 E20 compound treatment -0.045 -0.0233 -0.05 0.048 0.0585 0.16 -0.125 -0.10484214235377 -0.215988721788043 -0.0635 -0.2312 3082127 TimTec1_001516 CCOC(=O)Cc1ccccc1C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 E21 compound treatment -0.042 -0.0203 -0.05 0.538 0.549 1.51 -0.036 -0.0158421423537703 -0.0326369148946718 0.8237 0.5461 3210656 TimTec1_001517 O=C/1/C(=C/C2CCCO2)/CC\C1=C/C3CCCO3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 E22 compound treatment 0.318 0.34 0.8 0.045 0.0555 0.15 0.2 0.22015785764623 0.453554393272021 0.8113 0.8711 1433367 TimTec1_001518 CC(C)C(=O)Nc1ccc(cc1)c2nc3cc(C)ccc3s2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 E23 mock treatment -0.042 -0.0203 -0.05 0.0 0.0105 0.03 0.05 0.0701578576462297 0.14453449401353 0.0725 0.4681 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 E24 mock treatment 0.045 0.0667 0.16 0.182 0.193 0.53 0.162 0.18215785764623 0.375269352126537 0.6126 0.9181 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 F01 compound treatment 0.14 0.162 0.38 0.045 0.0555 0.15 -0.074 -0.0538421423537703 -0.110921956040156 0.2436 0.5739 1232600 TimTec1_001519 COCC(=O)OCC1CCCN2CCCCC12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 F02 compound treatment 0.417 0.439 1.03 0.25 0.261 0.72 0.429 0.44915785764623 0.925324772806651 1.5433 0.9893 3082129 TimTec1_001520 CC(=O)OCc1cnn(n1)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 F03 compound treatment 0.652 0.674 1.58 0.227 0.238 0.65 -0.049 -0.0288421423537703 -0.0594186394970744 1.2575 0.7333 3210657 TimTec1_001521 O=C(CCCN1C(=O)S/C(=C/c2ccccc2)/C1=S)NC3(CC4CC5CC(C4)C3)C5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 F04 compound treatment 0.107 0.129 0.3 0.083 0.0935 0.26 -0.036 -0.0158421423537703 -0.0326369148946718 0.3043 0.7638 1023719 TimTec1_001522 Clc1ncnc2n(cnc12)C3CCCCO3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 F05 compound treatment 0.042 0.0637 0.15 -0.043 -0.0325 -0.09 0.069 0.0891578576462297 0.183677014586272 0.141 0.5569 3210658 TimTec1_001523 CCc1nnc(/N=C/2\S/C(=C/c3ccc(cc3)C(=O)O)/C(=O)N2CC=C)s1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 F06 compound treatment -0.067 -0.0453 -0.11 -0.182 -0.171 -0.47 -0.281 -0.26084214235377 -0.537369417016874 -0.6438 -0.891 3082133 TimTec1_001524 Brc1ccc(/C=C/C#N)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 F07 compound treatment 0.136 0.158 0.37 0.238 0.249 0.68 0.192 0.21215785764623 0.437073331978235 0.8608 0.9654 3082134 TimTec1_001525 Nc1nnc(CCN2C(=O)S/C(=C/c3ccccc3)/C2=O)s1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 F08 compound treatment 0.091 0.113 0.27 -0.208 -0.197 -0.54 -0.033 -0.0128421423537703 -0.026456516909502 -0.1755 -0.2904 1022021 TimTec1_001526 CC1(C)OC2C(CO)OC(C2O1)n3cnc4c(O)ncnc34 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 F09 compound treatment 0.0 0.0217 0.05 0.011 0.0215 0.06 0.03 0.0501578576462297 0.103331840779064 0.1232 0.9515 3210659 TimTec1_001527 OC(=O)COc1ccccc1/C=N/N2CCN(Cc3ccc(Cl)cc3)CC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 F10 compound treatment -0.4 -0.378 -0.89 -0.4 -0.389 -1.07 -0.278 -0.25784214235377 -0.531189019031704 -1.4384 -0.9655 3210660 TimTec1_001528 CN(C)c1ccc(cc1)C2=NN(C(C2)NC(Cc3c[nH]c4ccccc34)C(=O)O)C(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 F11 compound treatment 0.364 0.386 0.91 0.318 0.329 0.9 0.343 0.36315785764623 0.748153363898449 1.4769 0.9963 1300950 TimTec1_001529 O=C(CN1C(=O)c2ccccc2C1=O)Nc3nnc[nH]3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 F12 compound treatment 1.654 1.68 3.01 1.043 1.05 2.84 2.595 2.61515785764623 3.0804770244612 5.1527 0.9994 1127108 TimTec1_001530 CCC(Sc1nc2cccc(CC)c2c(=O)n1c3ccc(OC)cc3)C(=O)NN 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 F13 compound treatment -0.085 -0.0633 -0.15 -0.478 -0.467 -1.28 -0.4 -0.37984214235377 -0.782525203761944 -1.2794 -0.8465 3082764 TimTec1_001531 Clc1nc(C#N)c(C#N)nc1C(=C2Nc3ccccc3N2)C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 F14 compound treatment 0.12 0.142 0.33 -0.225 -0.214 -0.59 0.133 0.15315785764623 0.315525504936562 0.0343 0.046 3210661 TimTec1_001532 CC(C)C(C(=O)NN1C(=O)/C(=C/c2ccccn2)/N=C1c3ccccc3)c4ccc(Cl)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 F15 compound treatment -0.087 -0.0653 -0.15 -0.045 -0.0345 -0.09 0.111 0.13115785764623 0.27020258637865 0.0126 0.0387 3082765 TimTec1_001533 C/C=C(/C)\C(=O)OC1CC(O)(C(C)C)C2C(CC(=CCC12C)C)OC(=O)c3ccc(O)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 F16 compound treatment 0.0 0.0217 0.05 0.0 0.0105 0.03 0.107 0.12715785764623 0.261962055731756 0.1974 0.7353 1203282 TimTec1_001534 CC(O)CNC(=O)C1(CC2CC3CC(C2)C1)C3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 F17 compound treatment 0.08 0.102 0.24 0.087 0.0975 0.27 -0.036 -0.0158421423537703 -0.0326369148946718 0.274 0.7596 1114140 TimTec1_001535 COc1ccc(CCCC(=O)O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 F18 compound treatment -0.067 -0.0453 -0.11 -0.045 -0.0345 -0.09 0.0 0.0201578576462297 0.0415278609273661 -0.0923 -0.6212 1082103 TimTec1_001536 Fc1ccc(NC(=S)Nc2ccccc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 F19 compound treatment -0.167 -0.145 -0.34 0.048 0.0585 0.16 -0.074 -0.0538421423537703 -0.110921956040156 -0.1686 -0.428 1119735 TimTec1_001537 COc1ccc2[nH]cc(CCNC(=O)c3ccco3)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 F20 compound treatment 0.13 0.152 0.36 0.04 0.0505 0.14 0.406 0.42615785764623 0.877941721587016 0.793 0.828 3210662 TimTec1_001538 CCOC(=O)C1=C(Nc2ccccc2)OCC1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 F21 compound treatment 0.208 0.23 0.54 0.261 0.272 0.75 -0.27 -0.24984214235377 -0.514707957737918 0.4455 0.4222 3082768 TimTec1_001539 CC(C)NCC(O)COc1ccc(/C=C/c2cc(C)no2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 F22 compound treatment 0.667 0.689 1.62 -0.022 -0.0115 -0.03 0.459 0.47915785764623 0.987128752658349 1.4871 0.7838 3210663 TimTec1_001540 O=C1C(/C(=N/c2ccccc2)/c3ccccc13)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 F23 mock treatment 0.12 0.142 0.33 -0.095 -0.0845 -0.23 0.03 0.0501578576462297 0.103331840779064 0.1181 0.2818 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 F24 mock treatment 0.231 0.253 0.59 0.045 0.0555 0.15 -0.075 -0.0548421423537703 -0.11298208870188 0.366 0.5866 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 G01 compound treatment 0.34 0.362 0.85 0.458 0.469 1.29 0.323 0.34315785764623 0.706950710663984 1.6427 0.9678 3210787 TimTec1_001541 CC1=C(NC(=S)NC(=O)c2ccccc2)NCc3ccccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 G02 compound treatment -0.481 -0.459 -1.08 0.0 0.0105 0.03 -0.788 -0.76784214235377 -1.58185667651057 -1.5204 -0.7936 3082771 TimTec1_001542 N#C/C(=C\c1ccccc1/C=C(\C#N)/c2ccc3OCOc3c2)/c4ccc5OCOc5c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 G03 compound treatment 0.28 0.302 0.71 0.391 0.402 1.1 0.114 0.13415785764623 0.276382984363819 1.2063 0.8998 3210788 TimTec1_001543 OC(=O)CC1N=Cc2ccccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 G04 compound treatment 0.962 0.984 2.31 1.32 1.33 3.17 0.771 0.79115785764623 1.62989014311601 4.1082 0.9664 3210789 TimTec1_001544 C1Oc2ccc(/C=C/C=N/c3ccc(cc3)N4CCOCC4)cc2O1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 G05 compound treatment 0.148 0.17 0.4 0.083 0.0935 0.26 0.091 0.11115785764623 0.228999933144184 0.511 0.9696 1707466 TimTec1_001545 CN1CCN(CC(O)COc2ccccc2OCc3nc(C)no3)CC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 G06 compound treatment 0.185 0.207 0.49 0.0 0.0105 0.03 0.263 0.28315785764623 0.583342750960587 0.6342 0.8346 3210790 TimTec1_001546 CC1=C(Oc2ccccc2N1)C(=O)Nc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 G07 compound treatment 0.107 0.129 0.3 -0.143 -0.132 -0.36 -0.098 -0.0778421423537703 -0.160365139921515 -0.128 -0.2561 1121781 TimTec1_001547 Cc1ccc(C)n1c2ccc(cc2)C(=O)OCC(=O)c3c(C)c(C)cc(C)c3C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 G08 compound treatment -1.792 -1.77 -4.16 -0.731 -0.72 -1.98 -1.235 -1.21484214235377 -2.50273597630088 -4.9924 -0.9515 1240166 TimTec1_001548 Nc1[nH]c(=S)sc1C(=O)Nc2nccs2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 G09 compound treatment 0.081 0.103 0.24 0.174 0.185 0.51 0.211 0.23115785764623 0.476215852550977 0.7071 0.9603 3082775 TimTec1_001549 Brc1ccc(cc1)C2OCC(=S)N2c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 G10 compound treatment 0.522 0.544 1.28 0.542 0.553 1.52 0.394 0.41415785764623 0.853220129646336 2.1076 0.9754 1301555 TimTec1_001550 CC(C)N(CCC#N)C(=O)c1c[nH]c2ccccc2c1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 G11 compound treatment 0.565 0.587 1.38 0.609 0.62 1.7 0.733 0.75315785764623 1.55160510197053 2.6755 0.9964 1162047 TimTec1_001551 OC(=O)c1ccccc1C(=O)Nc2ccccn2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 G12 compound treatment 0.2 0.222 0.52 0.208 0.219 0.6 -0.3 -0.27984214235377 -0.576511937589616 0.3149 0.3206 1376806 TimTec1_001552 Cc1ccc(C)c(c1)C2C3CCCC=C3C(=C(N)C2(C#N)C#N)C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 G13 compound treatment -0.5 -0.478 -1.13 -0.167 -0.156 -0.43 0.293 0.31315785764623 0.645146730812285 -0.5254 -0.3845 1912519 TimTec1_001553 CN(C)Cc1cc(/C=N/C2CCCCC2)c(S)s1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 G14 compound treatment -0.036 -0.0143 -0.03 -0.192 -0.181 -0.5 -0.088 -0.0678421423537703 -0.139763813304282 -0.388 -0.7478 1339047 TimTec1_001554 CCc1ccc(s1)C(C2C(=O)CC(C)(C)CC2=O)C3C(=O)CC(C)(C)CC3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 G15 compound treatment 0.0 0.0217 0.05 0.125 0.136 0.37 -0.091 -0.0708421423537703 -0.145944211289452 0.1602 0.3972 3082839 TimTec1_001555 CCc1cc2cc(sc2s1)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 G16 compound treatment 0.24 0.262 0.62 0.16 0.171 0.47 -0.077 -0.0568421423537703 -0.117102354025326 0.5583 0.7136 3210791 TimTec1_001556 Nc1nonc1OCCNc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 G17 compound treatment 0.28 0.302 0.71 0.087 0.0975 0.27 -0.147 -0.12684214235377 -0.261311640345955 0.4136 0.5155 1225048 TimTec1_001557 CC(=O)Nc1nonc1NC2=CC(=O)CC(C)(C)C2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 G18 compound treatment 0.269 0.291 0.68 0.565 0.576 1.58 0.56 0.58015785764623 1.1952021514924 1.9979 0.9528 1004952 TimTec1_001558 OC(c1nc2ccccc2[nH]1)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 G19 compound treatment 0.065 0.0867 0.2 0.391 0.402 1.1 0.025 0.0451578576462297 0.0930311774704479 0.8084 0.718 1382010 TimTec1_001559 CCOc1ccc(OCC)c(CC2OC(=NC2=O)c3ccccc3)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 G20 compound treatment -0.323 -0.301 -0.71 0.125 0.136 0.37 -0.375 -0.35484214235377 -0.731021887218862 -0.6163 -0.5684 3082843 TimTec1_001560 COc1ccc(/C=C(/C#N)\c2ccc(Cl)cc2)cc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 G21 compound treatment 0.333 0.355 0.83 0.136 0.147 0.4 0.171 0.19115785764623 0.393810546082046 0.9415 0.9353 1449158 TimTec1_001561 Brc1cccc(c1)C(CC(=O)c2ccccc2)C(C#N)C(=O)N3CCCCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 G22 compound treatment 0.13 0.152 0.36 0.231 0.242 0.66 0.323 0.34315785764623 0.706950710663984 0.9973 0.9652 1173213 TimTec1_001562 Clc1ccc(Cl)c(OCC(=O)NCc2ccccc2)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 G23 mock treatment 0.417 0.439 1.03 0.565 0.576 1.58 0.219 0.23915785764623 0.492696913844763 1.7933 0.9189 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 G24 mock treatment 0.037 0.0587 0.14 -0.111 -0.1 -0.28 0.068 0.0881578576462297 0.181616881924549 0.0252 0.0703 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 H01 compound treatment -0.182 -0.16 -0.38 0.0 0.0105 0.03 -0.267 -0.24684214235377 -0.508527559752748 -0.4947 -0.7804 3210792 TimTec1_001563 CN12CCCCC2C(COc3ccccc3Br)CCC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 H02 compound treatment 0.423 0.445 1.05 0.63 0.641 1.76 0.394 0.41415785764623 0.853220129646336 2.1127 0.9525 3082846 TimTec1_001564 Cc1ccc(cc1)C2=NNC3(CCOC(C)(C)C3)S2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 H03 compound treatment 0.111 0.133 0.31 0.346 0.357 0.98 0.032 0.0521578576462297 0.107452106102511 0.8078 0.7814 3210793 TimTec1_001565 Clc1ccccc1/C=N/C2CCS(=O)(=O)C2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 H04 compound treatment 0.042 0.0637 0.15 0.13 0.141 0.39 0.414 0.43415785764623 0.894422782880802 0.8258 0.8378 1272351 TimTec1_001566 CC(C)(C)c1ccc2OCCOCCOCCOc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 H05 compound treatment 0.542 0.564 1.33 0.696 0.707 1.94 0.387 0.40715785764623 0.838799201014273 2.3707 0.9497 3210794 TimTec1_001567 c1nn(c2ccccc2)c3ncn4nnnc4c13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 H06 compound treatment 0.115 0.137 0.32 0.304 0.315 0.86 0.368 0.38815785764623 0.799656680441531 1.1463 0.9391 3082850 TimTec1_001568 COc1cccc(/C=C/C(=O)O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 H07 compound treatment 0.519 0.541 1.27 0.667 0.678 1.86 0.096 0.11615785764623 0.2393005964528 1.9473 0.8589 3210795 TimTec1_001569 COc1ccc(cc1OC)C2=N/C(=C/c3c(C)nn(c3N4CCCCC4)c5ccccc5)/C(=O)O2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 H08 compound treatment -0.308 -0.286 -0.67 -0.261 -0.25 -0.69 -0.107 -0.0868421423537703 -0.178906333877024 -0.8895 -0.9082 3210796 TimTec1_001570 Cn1c(=O)c(C/2=NNC(=O)\C2=C/c3c[nH]c4ccccc34)c(O)c5ccccc15 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 H09 compound treatment 0.259 0.281 0.66 0.045 0.0555 0.15 0.029 0.0491578576462297 0.101271708117341 0.5278 0.7703 1574162 TimTec1_001571 CCc1cc(c2n[nH]c(C)c2c3nc4ccccc4n3C)c(O)cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 H10 compound treatment 0.556 0.578 1.36 0.44 0.451 1.24 0.765 0.78515785764623 1.61752934714567 2.4332 0.9937 1654421 TimTec1_001572 CS(=O)(=O)N(Cc1ccc(cc1)C(=O)O)c2cccc(Cl)c2Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 H11 compound treatment 0.176 0.198 0.46 -0.167 -0.156 -0.43 0.105 0.12515785764623 0.25784179040831 0.1691 0.2473 1562719 TimTec1_001573 O=C(CCN1C(=O)c2ccccc2C1=O)Nc3nnc[nH]3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 H12 compound treatment 0.389 0.411 0.97 0.464 0.475 1.3 -0.001 0.0191578576462297 0.0394677282656428 1.3334 0.8214 3210797 TimTec1_001574 Clc1ccc(cc1)N(C(=O)Nc2ccccc2Br)C3=NCCS3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 H13 compound treatment 0.059 0.0807 0.19 0.033 0.0435 0.12 0.138 0.15815785764623 0.325826168245178 0.3667 0.9271 1779116 TimTec1_001575 CCOC(=O)CCc1n[nH]c(=O)[nH]c1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 H14 compound treatment -0.32 -0.298 -0.7 0.462 0.473 1.3 0.172 0.19215785764623 0.395870678743769 0.573 0.375 3210798 TimTec1_001576 CC(=O)OC1C(OC2C(OC(=O)C)C(=O)OC12)n3ccc(=O)[nH]c3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 H15 compound treatment 0.0 0.0217 0.05 0.0 0.0105 0.03 0.053 0.0731578576462297 0.1507148919987 0.1332 0.8234 3082856 TimTec1_001577 CC(C)C1C(O)C/C(=C/CC/C(=C/C1O)/C)/C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 H16 compound treatment 0.208 0.23 0.54 0.04 0.0505 0.14 -0.048 -0.0278421423537703 -0.0573585068353511 0.359 0.6402 1079739 TimTec1_001578 CS(=O)(=O)c1ccc(Br)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 H17 compound treatment 0.091 0.113 0.27 -0.045 -0.0345 -0.09 0.125 0.14515785764623 0.299044443642775 0.271 0.6599 1036359 TimTec1_001579 Cc1ccc(CCCC(=O)O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 H18 compound treatment -0.192 -0.17 -0.4 -0.2 -0.189 -0.52 -0.099 -0.0788421423537703 -0.162425272583238 -0.6257 -0.9246 1014539 TimTec1_001580 S=C(Nc1ccccc1)N2CCCCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 H19 compound treatment 0.448 0.47 1.1 0.12 0.131 0.36 -0.038 -0.0178421423537703 -0.0367571802181184 0.8238 0.7088 1593359 TimTec1_001581 Cc1ccc(cc1)c2nc3sc4C(=O)CC(C)(C)Cc4n3n2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 H20 compound treatment 0.44 0.462 1.09 0.32 0.331 0.91 0.25 0.27015785764623 0.556561026358185 1.4727 0.9681 1240459 TimTec1_001582 CCOC(=O)C1C(=O)CN(C1=O)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 H21 compound treatment 0.042 0.0637 0.15 0.192 0.203 0.56 0.1 0.12015785764623 0.247541127099694 0.5507 0.878 3082920 TimTec1_001583 CC12CCCCC2N(CCC(=O)N)c3ccccc31 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 H22 compound treatment 0.259 0.281 0.66 0.125 0.136 0.37 0.265 0.28515785764623 0.587463016284034 0.9354 0.9754 1468638 TimTec1_001584 O=C1c2ccccc2C(=O)C1(Nc3ccccc3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 H23 mock treatment 0.429 0.451 1.06 -0.125 -0.114 -0.31 0.027 0.0471578576462297 0.0971514427938945 0.4866 0.4383 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 H24 mock treatment 0.081 0.103 0.24 -0.138 -0.127 -0.35 -0.077 -0.0568421423537703 -0.117102354025326 -0.1304 -0.2955 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 I01 compound treatment 0.659 0.681 1.6 0.24 0.251 0.69 0.5 0.52015785764623 1.071594191789 1.9406 0.9485 1500758 TimTec1_001585 CCC(=O)NC1CC2C(OC1=O)c3cccc(C)c3NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 I02 compound treatment -0.04 -0.0183 -0.04 0.0 0.0105 0.03 -0.233 -0.21284214235377 -0.438483049254157 -0.2613 -0.5919 3082924 TimTec1_001586 CC1CCC/C(=C\c2ccc3OCOc3c2)/C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 I03 compound treatment 0.333 0.355 0.83 -0.042 -0.0315 -0.09 -0.073 -0.0528421423537703 -0.108861823378433 0.3689 0.4362 3210799 TimTec1_001587 COC(=O)C1(C)NC2(CCCCC2)Cc3ccccc31 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 I04 compound treatment -0.571 -0.549 -1.29 -0.308 -0.297 -0.82 -0.448 -0.42784214235377 -0.881411571524661 -1.7269 -0.9784 1512799 TimTec1_001588 CC(C)(C)C1CCc2c(C1)sc3NC(NC(=O)c23)c4ccco4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 I05 compound treatment -0.115 -0.0933 -0.22 0.15 0.161 0.44 0.026 0.0461578576462297 0.0950913101321712 0.1828 0.3643 1550718 TimTec1_001589 Cc1noc(COc2ccccc2OCC(=O)N)n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 I06 compound treatment 0.15 0.172 0.4 0.143 0.154 0.42 0.222 0.24215785764623 0.498877311829933 0.7648 0.9957 3082927 TimTec1_001590 Cc1[nH]c(=O)n(c(=O)c1C)C(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 I07 compound treatment 0.186 0.208 0.49 0.095 0.106 0.29 0.154 0.17415785764623 0.35878829083275 0.6566 0.9772 1716137 TimTec1_001591 CS(=O)(=O)Nc1cc(NS(=O)(=O)C)cc(c1)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 I08 compound treatment 0.083 0.105 0.25 0.45 0.461 1.27 -0.033 -0.0128421423537703 -0.026456516909502 0.8575 0.665 1611777 TimTec1_001592 COc1ccc(NC(=O)c2sc(=S)[nH]c2N)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 I09 compound treatment -0.654 -0.632 -1.49 -0.103 -0.0925 -0.25 -0.5 -0.47984214235377 -0.988538469934271 -1.5763 -0.8737 3210800 TimTec1_001593 Cc1ccc(cc1)C(=O)/N=c\2/cccc[nH]2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 I10 compound treatment 0.6 0.622 1.46 0.333 0.344 0.94 0.667 0.68715785764623 1.41563634629679 2.2066 0.9835 1119826 TimTec1_001594 O=C(N1CCCCC1)c2c[nH]c3ccccc3c2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 I11 compound treatment 0.083 0.105 0.25 0.136 0.147 0.4 0.29 0.31015785764623 0.638966332827116 0.7435 0.936 1603574 TimTec1_001595 Cc1sc(N)c(C(=O)N)c1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 I12 compound treatment 0.0 0.0217 0.05 0.0 0.0105 0.03 0.132 0.15215785764623 0.313465372274838 0.2271 0.7122 1363974 TimTec1_001596 COC(=O)C1(C#N)C(C(N2C1C=Cc3ccccc23)C(=O)c4ccccc4)c5ccc(C)cc5C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 I13 compound treatment 0.381 0.403 0.95 0.115 0.126 0.34 0.109 0.12915785764623 0.266082321055203 0.8997 0.8629 1916807 TimTec1_001597 CCS(=O)(=O)c1ccsc1S(=O)(=O)CC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 I14 compound treatment -0.154 -0.132 -0.31 0.0 0.0105 0.03 -0.121 -0.10084214235377 -0.20774819114115 -0.283 -0.7538 3082931 TimTec1_001598 NC1=C(C#N)C2=CCCCC2C(c3cccs3)C1(C#N)C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 I15 compound treatment 0.038 0.0597 0.14 0.217 0.228 0.63 -0.135 -0.11484214235377 -0.236590048405276 0.3054 0.4471 1914041 TimTec1_001599 CSc1sc(SC)c(CO)c1CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 I16 compound treatment 0.179 0.201 0.47 0.19 0.201 0.55 -0.069 -0.0488421423537703 -0.10062129273154 0.5326 0.727 3082933 TimTec1_001600 CC(C)(Oc1ccccc1Cl)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 I17 compound treatment -0.217 -0.195 -0.46 0.0 0.0105 0.03 -0.107 -0.0868421423537703 -0.178906333877024 -0.3519 -0.7123 1737803 TimTec1_001601 CC(=O)Nc1nonc1Nc2cc(C)nn2c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 I18 compound treatment 0.05 0.0717 0.17 0.2 0.211 0.58 0.115 0.13515785764623 0.278443117025543 0.5921 0.892 3082935 TimTec1_001602 COc1ccccc1C(=O)N2CCOCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 I19 compound treatment -0.042 -0.0203 -0.05 0.1 0.111 0.3 0.172 0.19215785764623 0.395870678743769 0.3763 0.7507 1115158 TimTec1_001603 Cc1cc(C)c(C)c(C(=O)O)c1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 I20 compound treatment -0.043 -0.0213 -0.05 0.0 0.0105 0.03 -0.192 -0.17184214235377 -0.354017610123503 -0.2167 -0.6039 3210920 TimTec1_001604 CCNC(=S)Nc1ccc(OC)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 I21 compound treatment -0.5 -0.478 -1.13 -0.25 -0.239 -0.66 -0.667 -0.64684214235377 -1.33258062444206 -1.7989 -0.965 3082938 TimTec1_001605 Clc1ccc(/C(=C\c2ccc3OCOc3c2)/C#N)c(Cl)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 I22 compound treatment 0.0 0.0217 0.05 0.182 0.193 0.53 0.067 0.0871578576462297 0.179556749262825 0.4385 0.7817 1045982 TimTec1_001606 NC(=O)NS(=O)(=O)c1ccc(N)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 I23 mock treatment 0.174 0.196 0.46 0.095 0.106 0.29 0.067 0.0871578576462297 0.179556749262825 0.5368 0.9371 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 I24 mock treatment 0.182 0.204 0.48 0.0 0.0105 0.03 -0.114 -0.0938421423537703 -0.193327262509087 0.1817 0.3512 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 J01 compound treatment 0.659 0.681 1.6 0.409 0.42 1.15 0.4 0.42015785764623 0.865580925616676 2.0898 0.9699 1479505 TimTec1_001607 OCCOc1c(Cl)cc(Cl)c2cccnc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 J02 compound treatment 0.0 0.0217 0.05 0.023 0.0335 0.09 0.053 0.0731578576462297 0.1507148919987 0.1696 0.9226 1009854 TimTec1_001608 COc1ccc(cc1)C(O)C(=O)c2ccc(OC)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 J03 compound treatment 0.2 0.222 0.52 0.364 0.375 1.03 0.37 0.39015785764623 0.803776945764978 1.3593 0.9667 3082941 TimTec1_001609 Cc1sc(/N=C/c2ccc(Br)s2)c(C(=O)N)c1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 J04 compound treatment 0.536 0.558 1.31 0.304 0.315 0.86 0.172 0.19215785764623 0.395870678743769 1.485 0.9166 1144212 TimTec1_001610 OC(=O)c1ccc2OCCOCCOCCOc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 J05 compound treatment 0.0 0.0217 0.05 -0.136 -0.125 -0.34 0.63 0.65015785764623 1.33941143781303 0.6037 0.4362 3210921 TimTec1_001611 Cc1nnc(/N=C/2\S/C(=C/c3ccccc3F)/C(=O)N2CC=C)s1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 J06 compound treatment 0.591 0.613 1.44 0.727 0.738 2.03 0.259 0.27915785764623 0.575102220313694 2.3342 0.9145 1115371 TimTec1_001612 COc1ccc(cc1)C(N)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 J07 compound treatment 0.045 0.0667 0.16 0.136 0.147 0.4 -0.067 -0.0468421423537703 -0.0965010274080934 0.2673 0.6037 3083016 TimTec1_001613 Brc1ccc(cc1)N2C(=O)C3ON(C(/C=C/c4ccccc4)C3C2=O)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 J08 compound treatment 0.0 0.0217 0.05 0.417 0.428 1.17 0.0 0.0201578576462297 0.0415278609273661 0.7316 0.6218 1351925 TimTec1_001614 CCOC(=O)c1[nH]c(C(=O)O)c(C(=O)OCc2ccccc2)c1CCC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 J09 compound treatment -0.12 -0.0983 -0.23 -0.217 -0.206 -0.57 0.057 0.0771578576462297 0.158955422645593 -0.3693 -0.5835 3083019 TimTec1_001615 COc1cccc(/N=C/C2=C3N(CCC2)c4ccccc4C3(C)C)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 J10 compound treatment 0.381 0.403 0.95 0.474 0.485 1.33 0.0 0.0201578576462297 0.0415278609273661 1.3395 0.8195 1286584 TimTec1_001616 O=C(NCCc1c[nH]c2ccc(OCc3ccccc3)cc12)C4CCCNC4=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 J11 compound treatment 1.042 1.06 2.45 1.0 1.01 2.78 1.243 1.26315785764623 2.33154387076821 4.3654 0.9972 1208195 TimTec1_001617 NNC(=O)c1cc(n[nH]1)C2(CC3CC4CC(C3)C2)C4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 J12 compound treatment 0.115 0.137 0.32 0.217 0.228 0.63 0.189 0.20915785764623 0.430892933993065 0.7954 0.9646 3083022 TimTec1_001618 CC(N)(Cc1ccc2OCOc2c1)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 J13 compound treatment 0.123 0.145 0.34 0.391 0.402 1.1 0.115 0.13515785764623 0.278443117025543 0.9942 0.8371 3210922 TimTec1_001619 CN(C)c1ccc(/C=C\2/C(=NN(C2=O)c3nnc(C)c(=O)[nH]3)C)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 J14 compound treatment 0.185 0.207 0.49 -0.038 -0.0275 -0.08 -0.029 -0.0088421423537703 -0.0182159862626089 0.2266 0.4603 1414476 TimTec1_001620 Cc1ccc(NC(=O)c2cccc3-c4ccccc4C(=O)c32)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 J15 compound treatment 0.154 0.176 0.41 0.19 0.201 0.55 0.25 0.27015785764623 0.556561026358185 0.878 0.9916 1395626 TimTec1_001621 CC1C(=O)CCC2C(C)(COc3ccc4ccc(=O)oc4c3)CCCC12C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 J16 compound treatment 0.033 0.0547 0.13 0.24 0.251 0.69 -0.129 -0.10884214235377 -0.224229252434936 0.3422 0.4654 1361860 TimTec1_001622 CC1(C)COC(OC1)c2ccc(O)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 J17 compound treatment 0.2 0.222 0.52 0.045 0.0555 0.15 -0.148 -0.12784214235377 -0.263371773007679 0.2371 0.3927 3083025 TimTec1_001623 CC(=CC(=O)Nc1ccc(Cl)cc1)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 J18 compound treatment 0.227 0.249 0.58 0.095 0.106 0.29 0.296 0.31615785764623 0.651327128797455 0.8812 0.9555 3210923 TimTec1_001624 COc1ccccc1C(=O)N(C(C)C)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 J19 compound treatment 0.304 0.326 0.77 0.25 0.261 0.72 -0.03 -0.0098421423537703 -0.0202761189243322 0.8439 0.8047 1015339 TimTec1_001625 OC(c1ccccc1)C(O)(c2ccccc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 J20 compound treatment 0.304 0.326 0.77 0.08 0.0905 0.25 -0.065 -0.0448421423537703 -0.0923807620846468 0.5326 0.6569 1921357 TimTec1_001626 Brc1ccccc1C2OCC3(CO2)COC(OC3)c4ccccc4Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 J21 compound treatment -0.259 -0.237 -0.56 -0.174 -0.163 -0.45 0.176 0.19615785764623 0.404111209390662 -0.3484 -0.4234 3083029 TimTec1_001627 C[C@]1(CCC[C@]2(C)[C@H]3CC(O)[C@](C)(C=C)C=C3CC[C@@H]12)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 J22 compound treatment 0.364 0.386 0.91 0.619 0.63 1.73 0.756 0.77615785764623 1.59898815319016 2.4457 0.9689 1236876 TimTec1_001628 OCCC1(C(=O)c2ccccc2C1=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 J23 mock treatment 0.043 0.0647 0.15 -0.095 -0.0845 -0.23 -0.079 -0.0588421423537703 -0.121222619348773 -0.1162 -0.3836 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 J24 mock treatment -0.077 -0.0553 -0.13 -0.045 -0.0345 -0.09 0.027 0.0471578576462297 0.0971514427938945 -0.0737 -0.3922 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 K01 compound treatment 0.714 0.736 1.73 0.208 0.219 0.6 0.222 0.24215785764623 0.498877311829933 1.6339 0.8606 1634606 TimTec1_001629 CCn1c(=O)c2C(=Nc3cc(C)ccc3Oc2c4ccccc14)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 K02 compound treatment 0.207 0.229 0.54 0.24 0.251 0.69 0.111 0.13115785764623 0.27020258637865 0.864 0.9448 3083031 TimTec1_001630 COc1nc(cc(c1C#N)c2ccccc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 K03 compound treatment -0.042 -0.0203 -0.05 -0.042 -0.0315 -0.09 0.027 0.0471578576462297 0.0971514427938945 -0.0214 -0.1548 3210924 TimTec1_001631 COc1ccc(cc1)C2CC(=NC(=N)N2)c3cc(OC)cc(OC)c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 K04 compound treatment 0.043 0.0647 0.15 0.167 0.178 0.49 0.533 0.55315785764623 1.13957856962587 1.0274 0.8226 3210925 TimTec1_001632 OC(=O)c1cccc(c1)c2ccc(/C=N\n3cnnc3)o2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 K05 compound treatment 0.348 0.37 0.87 -0.043 -0.0325 -0.09 0.194 0.21415785764623 0.441193597301681 0.7053 0.7203 1250333 TimTec1_001633 CCOC(=O)CSc1cc(Cl)c2cccc(C)c2n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 K06 compound treatment 0.429 0.451 1.06 0.391 0.402 1.1 0.286 0.30615785764623 0.630725802180222 1.6132 0.9748 1029874 TimTec1_001634 CCOC(=O)C1(O)c2ccccc2-c3ccccc31 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 K07 compound treatment -0.097 -0.0753 -0.18 0.0 0.0105 0.03 0.059 0.0791578576462297 0.163075687969039 0.0085 0.0352 1426581 TimTec1_001635 CC(C)c1cc(NC(=O)c2ccccc2)c(C)cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 K08 compound treatment -0.417 -0.395 -0.93 -0.097 -0.0865 -0.24 -0.194 -0.17384214235377 -0.358137875446949 -0.8809 -0.8598 1278979 TimTec1_001636 CN(C)c1ccc(NC(=O)c2sc(=S)[nH]c2N)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 K09 compound treatment 0.231 0.253 0.59 0.409 0.42 1.15 0.4 0.42015785764623 0.865580925616676 1.5085 0.9674 3083036 TimTec1_001637 OC(=O)/C=C\C(=O)N1CCN(Cc2ccc3OCOc3c2)CC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 K10 compound treatment 0.0 0.0217 0.05 0.167 0.178 0.49 0.0 0.0201578576462297 0.0415278609273661 0.335 0.6806 1138966 TimTec1_001638 O=C(NC1CCCCC1)c2c[nH]c3ccccc3c2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 K11 compound treatment 0.36 0.382 0.9 0.375 0.386 1.06 0.424 0.44415785764623 0.915024109498034 1.6583 0.9971 3210926 TimTec1_001639 CN(C1CCCCC1)C(=O)CCCOc2ccc(Cl)cc2Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 K12 compound treatment 0.448 0.47 1.1 0.375 0.386 1.06 0.702 0.72215785764623 1.4877409894571 2.1085 0.9878 1449748 TimTec1_001640 Fc1ccc(cc1)C2C(C3C=Cc4ccccc4N3C2(C#N)C#N)C(=O)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 K13 compound treatment 0.227 0.249 0.58 0.037 0.0475 0.13 -0.056 -0.0358421423537703 -0.0738395681291373 0.3705 0.6135 3083110 TimTec1_001641 CS(=O)(=O)c1ccc(s1)S(=O)(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 K14 compound treatment 0.0 0.0217 0.05 0.115 0.126 0.34 0.324 0.34415785764623 0.709010843325707 0.6379 0.8074 1649383 TimTec1_001642 Cc1ccc(s1)C2C3CCCC=C3C(C#N)C(N)C2(C#N)C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 K15 compound treatment 0.36 0.382 0.9 0.208 0.219 0.6 0.405 0.42515785764623 0.875881588925292 1.3708 0.9857 3083113 TimTec1_001643 CC1(C)C(c2nc(no2)c3ccc(Br)cc3)C1(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 K16 compound treatment 0.0 0.0217 0.05 0.28 0.291 0.8 -0.065 -0.0448421423537703 -0.0923807620846468 0.437 0.5427 1072463 TimTec1_001644 Oc1ccc(cc1)C(c2ccc(O)cc2)(C(F)(F)F)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 K17 compound treatment 0.0 0.0217 0.05 -0.12 -0.109 -0.3 0.233 0.25315785764623 0.521538771108889 0.1569 0.2597 3083115 TimTec1_001645 COc1cc(/C=N/c2nonc2NC(=O)C)ccc1OC(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 K18 compound treatment 0.063 0.0847 0.2 -0.04 -0.0295 -0.08 0.1 0.12015785764623 0.247541127099694 0.2112 0.6441 1266444 TimTec1_001646 OC(=O)c1ccc(COc2ccccc2)o1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 K19 compound treatment 0.424 0.446 1.05 0.364 0.375 1.03 0.233 0.25315785764623 0.521538771108889 1.5006 0.9626 1199220 TimTec1_001647 COc1ccc(cc1)C2C(C(=O)N)C2(C#N)C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 K20 compound treatment 0.107 0.129 0.3 -0.043 -0.0325 -0.09 0.081 0.10115785764623 0.208398606526951 0.2436 0.6441 3083117 TimTec1_001648 CCNC(=S)Nc1c(C)cccc1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 K21 compound treatment -0.226 -0.204 -0.48 -0.174 -0.163 -0.45 -0.341 -0.32084214235377 -0.660977376720271 -0.9185 -0.9849 3210927 TimTec1_001649 O=C/1/C(=C/c2cccc3OCOc32)/CCC\C1=C/c4cccc5OCOc54 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 K22 compound treatment -0.25 -0.228 -0.54 -0.042 -0.0315 -0.09 -0.194 -0.17384214235377 -0.358137875446949 -0.5668 -0.8702 1204849 TimTec1_001650 Oc1ccc2c(=O)c(coc2c1CN3CCCCC3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 K23 mock treatment -0.125 -0.103 -0.24 -0.261 -0.25 -0.69 -0.485 -0.46484214235377 -0.957636480008422 -1.0906 -0.9057 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 K24 mock treatment -0.067 -0.0453 -0.11 -0.08 -0.0695 -0.19 0.163 0.18315785764623 0.37732948478826 0.0461 0.1057 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 L01 compound treatment 0.583 0.605 1.42 0.0 0.0105 0.03 0.2 0.22015785764623 0.453554393272021 1.0998 0.7365 1427041 TimTec1_001651 C(Cn1c2ccccc2c3ccccc13)c4nc5ccccc5[nH]4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 L02 compound treatment 0.28 0.302 0.71 0.083 0.0935 0.26 -0.065 -0.0448421423537703 -0.0923807620846468 0.5048 0.6638 1045556 TimTec1_001652 COc1ccc2[n+]([O-])cccc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 L03 compound treatment 0.167 0.189 0.44 0.16 0.171 0.47 0.286 0.30615785764623 0.630725802180222 0.8909 0.9873 3210928 TimTec1_001653 O=C(N1CCN(CC1)C2=NC(=O)/C(=C/c3cccs3)/S2)c4cc5ccccc5oc4=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 L04 compound treatment 0.25 0.272 0.64 0.125 0.136 0.37 -0.043 -0.0228421423537703 -0.0470578435267347 0.5568 0.7513 3083122 TimTec1_001654 COc1ccc(/C=C/C#N)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 L05 compound treatment -0.625 -0.603 -1.42 -0.708 -0.697 -1.92 -0.406 -0.38584214235377 -0.794885999732283 -2.3848 -0.9487 1566626 TimTec1_001655 Fc1ccc(cc1)C(CC(=O)c2cccs2)SCc3ccco3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 L06 compound treatment 0.625 0.647 1.52 0.435 0.446 1.22 0.237 0.25715785764623 0.529779301755782 1.891 0.9346 1449697 TimTec1_001656 CC1Cc2cc(OCC(=O)O)ccc2C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 L07 compound treatment 0.655 0.677 1.59 0.182 0.193 0.53 -0.02 1.57857646229699E-4 3.25207692900561E-4 1.2247 0.7301 3083124 TimTec1_001657 NC1=Cc2ccccc2CN1c3ccccc3Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 L08 compound treatment 0.556 0.578 1.36 0.966 0.977 2.68 0.31 0.33015785764623 0.680168986061581 2.7265 0.8841 3210929 TimTec1_001658 COc1ccc(cc1)N2CC(=O)N(/N=C/c3ccccc3C(=O)O)C2=S 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 L09 compound treatment 0.111 0.133 0.31 0.808 0.819 2.25 0.265 0.28515785764623 0.587463016284034 1.8179 0.7751 1667441 TimTec1_001659 NC(=O)c1ccccc1NC(=O)C2COc3ccccc3O2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 L10 compound treatment -0.517 -0.495 -1.17 -0.64 -0.629 -1.73 -0.711 -0.69084214235377 -1.42322646155788 -2.493 -0.9874 1921446 TimTec1_001660 CC1=CC(=O)N(CCc2c[nH]c3ccc(OCc4ccccc4)cc23)C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 L11 compound treatment 0.214 0.236 0.55 0.346 0.357 0.98 -0.118 -0.0978421423537703 -0.20156779315598 0.7693 0.6727 1703270 TimTec1_001661 Nc1c(C#N)c2nc(C#N)c(C#N)nc2n1Cc3ccco3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 L12 compound treatment 0.342 0.364 0.86 0.314 0.325 0.89 0.125 0.14515785764623 0.299044443642775 1.1814 0.9292 1414477 TimTec1_001662 CC(C)Cc1ccc(cc1)C(C)C(=O)NCCc2c[nH]c3ccccc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 L13 compound treatment 0.444 0.466 1.1 0.129 0.14 0.38 -0.03 -0.0098421423537703 -0.0202761189243322 0.8421 0.7255 1436746 TimTec1_001663 Nc1c(C#N)c2nc(C#N)c(C#N)nc2n1CCc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 L14 compound treatment -0.038 -0.0163 -0.04 0.0 0.0105 0.03 0.111 0.13115785764623 0.27020258637865 0.1505 0.5485 1148985 TimTec1_001664 CCCCC1(SCCS1)c2cc(O)cc(O)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 L15 compound treatment 0.12 0.142 0.33 0.208 0.219 0.6 -0.074 -0.0538421423537703 -0.110921956040156 0.4751 0.6829 3083129 TimTec1_001665 Nc1cccc(c1)C2=NCCN2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 L16 compound treatment -0.08 -0.0583 -0.14 0.0 0.0105 0.03 0.034 0.0541578576462297 0.111572371425957 0.0019 0.0106 3211052 TimTec1_001666 CNC(=S)Nc1ccc(Cl)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 L17 compound treatment 0.385 0.407 0.96 0.0 0.0105 0.03 0.294 0.31415785764623 0.647206863474009 0.9427 0.8159 3083131 TimTec1_001667 Cc1nc2ccc(Cl)cc2n1CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 L18 compound treatment 0.08 0.102 0.24 -0.136 -0.125 -0.34 -0.205 -0.18484214235377 -0.380799334725905 -0.2808 -0.4956 1188527 TimTec1_001668 CN1CCCc2cc(ccc12)c3ccnc4ccccc34 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 L19 compound treatment 0.222 0.244 0.57 -0.12 -0.109 -0.3 -0.204 -0.18384214235377 -0.378739202064182 -0.0614 -0.0818 3211053 TimTec1_001669 CC(C)/C=c\1/[nH]c(=O)/c(=C/c2ccccc2)/[nH]c1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 L20 compound treatment 0.406 0.428 1.01 0.179 0.19 0.52 0.1 0.12015785764623 0.247541127099694 1.0245 0.8835 3083134 TimTec1_001670 CCOC(=O)c1sc(NC(=O)C)c(C#N)c1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 L21 compound treatment 0.552 0.574 1.35 -0.207 -0.196 -0.54 0.406 0.42615785764623 0.877941721587016 0.9744 0.5738 3211054 TimTec1_001671 CC[C@H]1[C@@H]2OC(=O)[C@@H](C)[C@@H]2[C@H]3C[C@@H]([C@@H]4C[C@H](C)C(=O)O4)N5CCCC[C@H]1[C@H]35 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 L22 compound treatment -0.067 -0.0453 -0.11 0.522 0.533 1.46 0.559 0.57915785764623 1.19314201883068 1.4721 0.7784 1341798 TimTec1_001672 O=C(Nc1ccccc1)OCC2(C(=O)c3ccccc3C2=O)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 L23 mock treatment -0.213 -0.191 -0.45 -0.269 -0.258 -0.71 0.024 0.0441578576462297 0.0909710448087246 -0.6174 -0.73 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 L24 mock treatment -0.109 -0.0873 -0.21 0.037 0.0475 0.13 -0.102 -0.0818421423537703 -0.168605670568408 -0.1406 -0.4746 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 M01 compound treatment 0.486 0.508 1.19 0.077 0.0875 0.24 0.31 0.33015785764623 0.680168986061581 1.2211 0.8752 3083213 TimTec1_001673 C[C@@]1(CCC[C@@]2(C)[C@H]1CCc3ccc(O)cc32)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 M02 compound treatment 0.385 0.407 0.96 0.217 0.228 0.63 0.548 0.56815785764623 1.17048055955172 1.5891 0.9714 3211055 TimTec1_001674 Clc1ccc(cc1)C(CC(=O)c2ccc(Br)cc2)C3CCCCC3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 M03 compound treatment 0.115 0.137 0.32 0.174 0.185 0.51 -0.226 -0.20584214235377 -0.424062120622094 0.2335 0.3177 3083215 TimTec1_001675 COc1ccc2CCC3[C@@](C)(CO)CCC[C@]3(C)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 M04 compound treatment -0.267 -0.245 -0.58 0.0 0.0105 0.03 -0.179 -0.15884214235377 -0.3272358855211 -0.5054 -0.7611 3211056 TimTec1_001676 COc1cc(/C=N\n2nnnc2N)cc(Cl)c1OCC=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 M05 compound treatment 0.182 0.204 0.48 0.143 0.154 0.42 0.077 0.0971578576462297 0.200158075880058 0.6357 0.9503 1459549 TimTec1_001677 C=CCCN1C[C@@H]2CC(C1)c3cccc(=O)n3C2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 M06 compound treatment 0.3 0.322 0.76 0.25 0.261 0.72 0.107 0.12715785764623 0.261962055731756 1.0014 0.9323 1091851 TimTec1_001678 CC1=C(SCCO1)C(=O)Nc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 M07 compound treatment -0.174 -0.152 -0.36 0.095 0.106 0.29 0.308 0.32815785764623 0.676048720738135 0.3508 0.4287 3083218 TimTec1_001679 OCn1nc(oc1=S)c2ccc(Cl)cc2Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 M08 compound treatment -0.091 -0.0693 -0.16 -0.182 -0.171 -0.47 0.032 0.0521578576462297 0.107452106102511 -0.3041 -0.5964 3211058 TimTec1_001680 CN(C)c1ccc(cc1)N/2CC(=O)S\C2=N\C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 M09 compound treatment 0.565 0.587 1.38 0.364 0.375 1.03 0.714 0.73415785764623 1.51246258139778 2.2642 0.9881 1163310 TimTec1_001681 CN(C(=O)CSc1ccccc1C(=O)O)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 M10 compound treatment 0.182 0.204 0.48 -0.05 -0.0395 -0.11 0.31 0.33015785764623 0.680168986061581 0.6067 0.7231 1289766 TimTec1_001682 Cc1ccccc1NC(=O)c2c[nH]c3ccccc3c2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 M11 compound treatment -0.087 -0.0653 -0.15 -0.333 -0.322 -0.89 -0.222 -0.20184214235377 -0.415821589975201 -0.8404 -0.8482 3211059 TimTec1_001683 O=C/1ON=C(\C1=C\C=C\c2ccccc2)c3cccs3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 M12 compound treatment -0.045 -0.0233 -0.05 -0.161 -0.15 -0.41 0.118 0.13815785764623 0.284623515010712 -0.1061 -0.2101 1227323 TimTec1_001684 O=C(C1C(c2cccnc2)C(C#N)(C#N)C3C=Cc4ccccc4N13)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 M13 compound treatment 1.111 1.13 2.53 0.407 0.418 1.15 0.2 0.22015785764623 0.453554393272021 2.385 0.8473 1914043 TimTec1_001685 CCSc1sc(CN(C)C)cc1/C=N/O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 M14 compound treatment -0.5 -0.478 -1.13 -0.5 -0.489 -1.34 -0.25 -0.22984214235377 -0.473505304503453 -1.6995 -0.9357 1340838 TimTec1_001686 CCOC(=O)C1=C(N)Oc2[nH]nc(C)c2C1c3cccs3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 M15 compound treatment 0.12 0.142 0.33 0.045 0.0555 0.15 0.259 0.27915785764623 0.575102220313694 0.6125 0.8982 1362482 TimTec1_001687 Nc1nonc1NC(=O)CSc2ncccc2C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 M16 compound treatment 0.759 0.781 1.84 0.63 0.641 1.76 0.452 0.47215785764623 0.972707824026286 2.638 0.9687 1375046 TimTec1_001688 NNC(=O)CSCc1ccc(Cl)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 M17 compound treatment 0.375 0.397 0.93 0.4 0.411 1.13 -0.038 -0.0178421423537703 -0.0367571802181184 1.1688 0.7981 1460899 TimTec1_001689 CC(=O)Nc1nonc1N2CCCC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 M18 compound treatment 0.667 0.689 1.62 0.053 0.0635 0.17 -0.577 -0.55684214235377 -1.14716868488696 0.3738 0.1876 1065783 TimTec1_001690 CNC(=S)Nc1ccc(C)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 M19 compound treatment -0.143 -0.121 -0.29 0.091 0.102 0.28 0.094 0.11415785764623 0.235180331129354 0.1321 0.285 1042406 TimTec1_001691 Clc1ccc(NC(=O)NC2CCCCC2)cc1Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 M20 compound treatment 0.364 0.386 0.91 0.0 0.0105 0.03 -0.067 -0.0468421423537703 -0.0965010274080934 0.4848 0.5311 1082102 TimTec1_001692 COc1ccc(NC(=S)Nc2ccccc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 M21 compound treatment 0.217 0.239 0.56 3.0 3.01 4.27 0.259 0.27915785764623 0.575102220313694 3.1237 0.7183 3211060 TimTec1_001693 CN1C/C(=C\c2ccccc2C)/C(=O)\C(=C\c3ccccc3C)\C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 M22 compound treatment 0.045 0.0667 0.16 0.182 0.193 0.53 0.2 0.22015785764623 0.453554393272021 0.6578 0.921 3083226 TimTec1_001694 O=C(/C(=C\1/NC(=O)c2ccccc2N1)/C#N)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 M23 mock treatment 0.16 0.182 0.43 0.048 0.0585 0.16 0.069 0.0891578576462297 0.183677014586272 0.4456 0.9055 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 M24 mock treatment 0.227 0.249 0.58 0.25 0.261 0.72 0.091 0.11115785764623 0.228999933144184 0.8833 0.9274 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 N01 compound treatment 0.365 0.387 0.91 0.174 0.185 0.51 0.52 0.54015785764623 1.11279684502347 1.4604 0.9582 1397605 TimTec1_001695 Cc1ccc(cc1)N(C2CCS(=O)(=O)C2)S(=O)(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 N02 compound treatment -0.125 -0.103 -0.24 0.043 0.0535 0.15 0.032 0.0521578576462297 0.107452106102511 0.0066 0.0218 1024491 TimTec1_001696 COC(=O)c1ccc(=O)oc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 N03 compound treatment 0.25 0.272 0.64 0.409 0.42 1.15 0.379 0.39915785764623 0.822318139720487 1.5093 0.9715 3211061 TimTec1_001697 O=C(CCCN1C(=O)S/C(=C/c2ccccc2)/C1=S)N3CCOCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 N04 compound treatment -0.033 -0.0113 -0.03 0.038 0.0485 0.13 0.118 0.13815785764623 0.284623515010712 0.2259 0.7162 3083229 TimTec1_001698 Brc1cccc(c1)C(=O)C2=CC3Cc4ccccc4C3C=C2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 N05 compound treatment -0.06 -0.0383 -0.09 -0.083 -0.0725 -0.2 0.1 0.12015785764623 0.247541127099694 -0.0241 -0.073 1440003 TimTec1_001699 CCc1cc(c2n[nH]c(CCC(=O)O)c2c3nc4ccccc4n3C)c(O)cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 N06 compound treatment 0.5 0.522 1.23 -0.012 -0.00145 0.0 0.731 0.75115785764623 1.54748483664708 1.5996 0.8099 3083231 TimTec1_001700 OC(=O)C1(SCCCS1)C2CCC3OCOC3C2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 N07 compound treatment 0.042 0.0637 0.15 0.4 0.411 1.13 -0.005 0.0151578576462297 0.0312271976187497 0.7558 0.6639 1108575 TimTec1_001701 C[N+](=Cc1ccc(C#N)cc1)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 N08 compound treatment 0.13 0.152 0.36 -0.077 -0.0665 -0.18 0.067 0.0871578576462297 0.179556749262825 0.2042 0.465 1363444 TimTec1_001702 OC(CN1C(=O)c2ccccc2C1=O)CN3CCN(CC3)c4ccccc4Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 N09 compound treatment 0.034 0.0557 0.13 0.217 0.228 0.63 0.121 0.14115785764623 0.290803912995882 0.6045 0.8612 1864240 TimTec1_001703 COc1cc(/C=C(\C#N)/c2ccc(Cl)cc2)ccc1OC(=O)C3COc4ccccc4O3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 N10 compound treatment -0.19 -0.168 -0.4 -0.136 -0.125 -0.34 -0.226 -0.20584214235377 -0.424062120622094 -0.6725 -0.9964 3082142 TimTec1_001704 CC(=O)O/C(=C\c1cn(C(=O)C)c2ccccc12)/C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 N11 compound treatment 0.545 0.567 1.33 0.273 0.284 0.78 0.811 0.83115785764623 1.71229544958494 2.208 0.9577 1722000 TimTec1_001705 Cc1cccc(c1)N2C(=O)c3sc4nccc(=O)n4c3C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 N12 compound treatment 0.667 0.689 1.62 0.545 0.556 1.53 0.925 0.94515785764623 1.94715057302139 2.9408 0.9944 1517994 TimTec1_001706 Cc1c[nH]c2cccc(OCC(O)CN3CCN(CC3)C(c4ccccc4)c5ccccc5)c12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 N13 compound treatment 0.676 0.698 1.64 0.19 0.201 0.55 0.48 0.50015785764623 1.03039153855454 1.8606 0.9235 3082144 TimTec1_001707 Fc1ccc(NC(=O)CSc2nnc3ccccn23)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 N14 compound treatment 0.0 0.0217 0.05 -0.167 -0.156 -0.43 0.067 0.0871578576462297 0.179556749262825 -0.1151 -0.2456 1606324 TimTec1_001708 CN(C)c1nc2ccc(OCCN3CCOCC3)cc2s1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 N15 compound treatment 0.08 0.102 0.24 0.091 0.102 0.28 -0.107 -0.0868421423537703 -0.178906333877024 0.1959 0.4792 3082146 TimTec1_001709 CC(CC(=O)O)n1ccnc1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 N16 compound treatment 0.143 0.165 0.39 0.0 0.0105 0.03 0.0 0.0201578576462297 0.0415278609273661 0.2643 0.6767 3211063 TimTec1_001710 CCNC(=S)Nc1ccc(F)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 N17 compound treatment 0.2 0.222 0.52 0.087 0.0975 0.27 0.129 0.14915785764623 0.307284974289669 0.6332 0.9566 3082148 TimTec1_001711 C(CSc1nc2ccccc2o1)Sc3nc4ccccc4o3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 N18 compound treatment 0.273 0.295 0.69 -0.07 -0.0595 -0.16 0.458 0.47815785764623 0.985068619996626 0.8746 0.7195 1722403 TimTec1_001712 OC(OCC1Cc2ccccc2O1)C3Cc4ccccc4O3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 N19 compound treatment 0.045 0.0667 0.16 0.3 0.311 0.85 0.078 0.0981578576462297 0.202218208541781 0.6999 0.7857 3211064 TimTec1_001713 COc1ccc(/C=c/2\[nH]c(=O)\c(=C/c3ccc(OC)cc3)\[nH]c2=O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 N20 compound treatment 0.5 0.522 1.23 0.125 0.136 0.37 0.029 0.0491578576462297 0.101271708117341 0.982 0.7634 1707203 TimTec1_001714 Cc1cccc(Nc2nc3nonc3nc2Cl)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 N21 compound treatment -0.208 -0.186 -0.44 0.0 0.0105 0.03 -0.27 -0.24984214235377 -0.514707957737918 -0.5335 -0.7884 3211065 TimTec1_001715 CC(C)(C)C1(O)C=C(O)C(=O)N1c2cccnc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 N22 compound treatment 0.571 0.593 1.39 0.545 0.556 1.53 0.792 0.81215785764623 1.6731529290122 2.6523 0.9972 1565579 TimTec1_001716 O=C(OCCC1(C(=O)c2ccccc2C1=O)c3ccccc3)c4cc5ccccc5oc4=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 N23 mock treatment -0.12 -0.0983 -0.23 0.083 0.0935 0.26 -0.021 -8.42142353770302E-4 -0.00173492496882272 0.0138 0.04 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 N24 mock treatment -0.111 -0.0893 -0.21 -0.05 -0.0395 -0.11 -0.027 -0.0068421423537703 -0.0140957209391624 -0.1921 -0.8107 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 O01 compound treatment -0.319 -0.297 -0.7 -0.179 -0.168 -0.46 -0.172 -0.15184214235377 -0.312814956889037 -0.8517 -0.9514 3211066 TimTec1_001717 CC1=C(C)C2C(=NC(=NC2=O)c3ccc(o3)c4ccc(cc4)C(=O)O)S1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 O02 compound treatment 0.462 0.484 1.14 0.208 0.219 0.6 0.432 0.45215785764623 0.931505170791821 1.5414 0.9704 3082153 TimTec1_001718 CCOC(=O)c1[nH]c(C)c(CC(C)C)c1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 O03 compound treatment 0.167 0.189 0.44 -0.08 -0.0695 -0.19 -0.338 -0.31784214235377 -0.654796978735101 -0.232 -0.2851 1487341 TimTec1_001719 COc1ccc(NC(c2ccc(C)cc2)n3ncc4c(=O)n(C)c5ccccc5c34)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 O04 compound treatment 0.13 0.152 0.36 0.0 0.0105 0.03 0.054 0.0741578576462297 0.152775024660423 0.3109 0.7989 3082155 TimTec1_001720 Cc1sc2NC(NC(=O)c2c1C)/C=C/c3ccc4OCOc4c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 O05 compound treatment 0.261 0.283 0.66 0.409 0.42 1.15 0.061 0.0811578576462297 0.167195953292486 1.146 0.8544 3211067 TimTec1_001721 CC[C@H]1CN2CCC3(C2C[C@@H]1/C(=C\OC)/C(=O)OC)C(=O)Nc4ccccc43 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 O06 compound treatment 0.103 0.125 0.29 0.042 0.0525 0.14 -0.067 -0.0468421423537703 -0.0965010274080934 0.1969 0.5779 1300191 TimTec1_001722 C(Nc1ncnc2nc[nH]c12)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 O07 compound treatment 0.816 0.838 1.97 0.381 0.392 1.08 0.03 0.0501578576462297 0.103331840779064 1.8185 0.8091 3211068 TimTec1_001723 Cc1nn(c(C)c1/N=C/c2c(O)ccc3ccccc23)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 O08 compound treatment 0.31 0.332 0.78 0.273 0.284 0.78 -0.256 -0.23584214235377 -0.485866100473792 0.6198 0.5144 1782754 TimTec1_001724 OC(=O)c1c[nH]c2ccccc2c1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 O09 compound treatment 0.452 0.474 1.11 0.44 0.451 1.24 0.419 0.43915785764623 0.904723446189418 1.8804 0.9921 1165165 TimTec1_001725 C=CCn1nnnc1SCc2cccc(CSc3nnnn3CC=C)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 O10 compound treatment 0.167 0.189 0.44 0.04 0.0505 0.14 0.412 0.43215785764623 0.890302517557355 0.8504 0.8467 1284834 TimTec1_001726 CCc1ccccc1NC(=O)c2c[nH]c3ccccc3c2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 O11 compound treatment -0.917 -0.895 -2.11 -0.625 -0.614 -1.69 -0.812 -0.79184214235377 -1.63129986039193 -3.1327 -0.9932 3209092 TimTec1_001727 OC(=O)c1ccc(N/C=C/2\C(=O)ON=C2c3ccccc3)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 O12 compound treatment 0.0 0.0217 0.05 0.042 0.0525 0.14 0.366 0.38615785764623 0.795536415118084 0.5721 0.7061 1145898 TimTec1_001728 Nc1nc2CCCCCc2c(c1C#N)c3cccnc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 O13 compound treatment 0.938 0.96 2.26 0.483 0.494 1.36 0.414 0.43415785764623 0.894422782880802 2.6028 0.9358 3209093 TimTec1_001729 Cc1cc(C(=O)O)c(s1)S(=O)(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 O14 compound treatment 0.615 0.637 1.5 0.25 0.261 0.72 0.674 0.69415785764623 1.43005727492885 2.1037 0.9601 1667092 TimTec1_001730 COc1ccc(cc1)c2c[nH]c(=N)s2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 O15 compound treatment 0.16 0.182 0.43 0.08 0.0905 0.25 -0.494 -0.47384214235377 -0.976177673963932 -0.1732 -0.1583 1602686 TimTec1_001731 Nc1nonc1NC(=O)CSC2=NCCS2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 O16 compound treatment 0.182 0.204 0.48 -0.125 -0.114 -0.31 -0.013 0.0071578576462297 0.0147461363249635 0.1035 0.1806 1216965 TimTec1_001732 COc1ccc(cc1OC)S(=O)(=O)N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 O17 compound treatment 0.357 0.379 0.89 0.0 0.0105 0.03 0.226 0.24615785764623 0.507117842476826 0.8238 0.8034 3209094 TimTec1_001733 CC(=O)Nc1nonc1Nc2csc(CC#N)n2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 O18 compound treatment 0.037 0.0587 0.14 0.0 0.0105 0.03 0.0 0.0201578576462297 0.0415278609273661 0.1204 0.8189 3082865 TimTec1_001734 Cc1cccc(C)c1NS(=O)(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 O19 compound treatment 0.528 0.55 1.29 0.095 0.106 0.29 0.231 0.25115785764623 0.517418505785442 1.2127 0.8525 3209095 TimTec1_001735 OC(=O)Nc1cc(Cl)cc(Cl)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 O20 compound treatment -0.077 -0.0553 -0.13 -0.115 -0.104 -0.29 -0.344 -0.32384214235377 -0.66715777470544 -0.6261 -0.8485 3082867 TimTec1_001736 OC(=O)c1ccc(/N=C/c2ccc(o2)c3ccc(Cl)cc3)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 O21 compound treatment -0.346 -0.324 -0.76 -0.194 -0.183 -0.5 -0.167 -0.14684214235377 -0.302514293580421 -0.9062 -0.9408 1913174 TimTec1_001737 CN1C/C(=C\c2ccc3OCOc3c2)/C(=O)\C(=C\c4ccc5OCOc5c4)\C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 O22 compound treatment 0.269 0.291 0.68 0.12 0.131 0.36 0.583 0.60315785764623 1.24258520271204 1.3193 0.9018 1594528 TimTec1_001738 NC(=O)c1ccc(OC2CSC2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 O23 mock treatment 0.208 0.23 0.54 -0.04 -0.0295 -0.08 -0.088 -0.0678421423537703 -0.139763813304282 0.1845 0.3272 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 O24 mock treatment -0.074 -0.0523 -0.12 -0.042 -0.0315 -0.09 0.538 0.55815785764623 1.14987923293449 0.5429 0.4681 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 P01 compound treatment 0.355 0.377 0.89 0.31 0.321 0.88 -0.062 -0.0418421423537703 -0.086200364099477 0.9703 0.7748 1562676 TimTec1_001739 S=c1oc(Cc2ccccc2)nn1CN3CCOCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 P02 compound treatment 0.5 0.522 1.23 0.357 0.368 1.01 0.318 0.33815785764623 0.696650047355367 1.6938 0.9761 1066227 TimTec1_001740 CC(=O)Nc1nc(C)cs1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 P03 compound treatment -0.217 -0.195 -0.46 -0.304 -0.293 -0.81 -0.098 -0.0778421423537703 -0.160365139921515 -0.8234 -0.8743 3209096 TimTec1_001741 Cc1cc(C(=O)CSc2nnc3ccccn23)c(C)n1c4ccc(C)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 P04 compound treatment 0.292 0.314 0.74 0.174 0.185 0.51 0.065 0.0851578576462297 0.175436483939379 0.8201 0.8989 1472764 TimTec1_001742 OCCNC(=O)c1ccc2OCCOCCOCCOc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 P05 compound treatment 1.174 1.2 2.6 1.042 1.05 2.84 1.0 1.02015785764623 2.10166052265064 4.3493 0.9927 1707455 TimTec1_001743 C(N1CCCc2ccccc12)c3cn4ccccc4n3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 P06 compound treatment 0.167 0.189 0.44 0.095 0.106 0.29 -0.103 -0.0828421423537703 -0.170665803230131 0.3251 0.5838 1631427 TimTec1_001744 COc1ccc2c(CCC3=C(C)C(=O)CCC32C)c1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 P07 compound treatment -0.095 -0.0733 -0.17 0.16 0.171 0.47 0.156 0.17615785764623 0.362908556156197 0.3805 0.6163 1684686 TimTec1_001745 N1C(Nc2cccc3cccc1c23)c4ccncc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 P08 compound treatment 0.6 0.622 1.46 0.379 0.39 1.07 0.429 0.44915785764623 0.925324772806651 1.9965 0.9812 1244779 TimTec1_001746 C(OCc1ccccc1)C(CSc2ccccc2)OCc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 P09 compound treatment 0.229 0.251 0.59 0.245 0.256 0.7 0.303 0.32315785764623 0.665748057429518 1.1302 0.9974 3082946 TimTec1_001747 Clc1ccccc1/C=C/C(=O)Nc2nnc[nH]2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 P10 compound treatment 0.125 0.147 0.34 -0.154 -0.143 -0.39 -0.063 -0.0428421423537703 -0.0882604967612002 -0.0794 -0.1494 3209097 TimTec1_001748 O=C/1OC(=N\C1=C/c2c[nH]c3ccccc23)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 P11 compound treatment -0.244 -0.222 -0.52 -0.222 -0.211 -0.58 -0.405 -0.38484214235377 -0.79282586707056 -1.0952 -0.9836 1718471 TimTec1_001749 CCCc1cc(=O)n2c3C(=O)N(Cc4ccccc4)C(=O)c3sc2n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 P12 compound treatment 0.457 0.479 1.13 0.407 0.418 1.15 -0.057 -0.0368421423537703 -0.0758997007908606 1.2687 0.7883 1434439 TimTec1_001750 Cc1nccn1CC2CCc3c(C2=O)c4ccccc4n3C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 P13 compound treatment -0.733 -0.711 -1.67 -1.0 -0.989 -2.72 -0.581 -0.56084214235377 -1.15540921553386 -3.2029 -0.9434 3209098 TimTec1_001751 Cc1nnc(C)n1/N=C/C=C\c2ccco2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 P14 compound treatment 0.519 0.541 1.27 0.556 0.567 1.56 0.345 0.36515785764623 0.752273629221896 2.0674 0.9632 1284591 TimTec1_001752 CS(=O)(=O)Cc1ccc(Oc2ccc(NS(=O)(=O)C)cc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 P15 compound treatment -0.04 -0.0183 -0.04 -0.16 -0.149 -0.41 0.031 0.0511578576462297 0.105391973440788 -0.2012 -0.472 1689423 TimTec1_001753 COc1cc-2c(CC3N(C)CCc4c(OC)c(OC)c(OC)c2c34)cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 P16 compound treatment 0.0 0.0217 0.05 0.409 0.42 1.15 -0.036 -0.0158421423537703 -0.0326369148946718 0.6761 0.5857 3082952 TimTec1_001754 CCNC(=S)N1CCOCC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 P17 compound treatment -0.04 -0.0183 -0.04 0.182 0.193 0.53 0.179 0.19915785764623 0.410291607375832 0.5174 0.7712 1735540 TimTec1_001755 CCCCn1c(=O)oc2cc(Br)ccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 P18 compound treatment 0.125 0.147 0.34 0.0 0.0105 0.03 0.143 0.16315785764623 0.336126831553794 0.41 0.8496 3209099 TimTec1_001756 FC(F)(F)c1cccc(NC(=O)CSc2cccc3cccnc23)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 P19 compound treatment 0.143 0.165 0.39 0.12 0.131 0.36 -0.088 -0.0678421423537703 -0.139763813304282 0.35 0.641 3082954 TimTec1_001757 CCN1CC(=O)N(C1=S)c2ccccc2OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 P20 compound treatment 0.367 0.389 0.91 -0.103 -0.0925 -0.25 0.313 0.33315785764623 0.686349384046751 0.7775 0.6639 1412266 TimTec1_001758 CC(=O)n1c2ccc(C)cc2c3nc4ccccc4nc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 P21 compound treatment -0.032 -0.0103 -0.02 -0.137 -0.126 -0.35 -0.317 -0.29684214235377 -0.611534192838912 -0.5677 -0.8067 3209100 TimTec1_001759 Cc1cn(C2CC(NC(=O)C(C)(C)C)C(CO)O2)c(=O)[nH]c1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 P22 compound treatment 0.172 0.194 0.46 -0.065 -0.0545 -0.15 -0.112 -0.0918421423537703 -0.189206997185641 0.0674 0.1307 1065752 TimTec1_001760 O=C1C(=Cc2c[nH]c3ccccc23)C(=O)c4ccccc14 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 P23 mock treatment -0.152 -0.13 -0.31 0.233 0.244 0.67 -0.081 -0.0608421423537703 -0.125342884672219 0.137 0.1834 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2067 P24 mock treatment -0.021 6.54E-4 0.0 0.0 0.0105 0.03 -0.029 -0.0088421423537703 -0.0182159862626089 0.0071 0.2072 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 A01 compound treatment 0.351 0.373 0.88 0.304 0.315 0.86 -0.069 -0.0488421423537703 -0.10062129273154 0.947 0.7667 1440335 TimTec1_002465 COc1ccc2N(C(=O)CN3C(=O)CCC3=O)C(C)(C)C=C(C)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 A02 compound treatment 0.44 0.462 1.09 0.609 0.62 1.7 0.019 0.0391578576462297 0.0806703815001083 1.6564 0.8197 3210671 TimTec1_002466 Oc1ccccc1/C=N/c2ccc(cc2)C(=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 A03 compound treatment 0.25 0.272 0.64 0.455 0.466 1.28 0.1 0.12015785764623 0.247541127099694 1.2504 0.8616 1235611 TimTec1_002467 CCSc1nc2ccc(NC(=O)c3ccccc3C(=O)O)cc2s1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 A04 compound treatment 0.0 0.0217 0.05 -0.037 -0.0265 -0.07 0.0 0.0201578576462297 0.0415278609273661 0.0114 0.1165 3210672 TimTec1_002468 CC(NC(=O)/C=C/c1cccc2ccccc12)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 A05 compound treatment 0.042 0.0637 0.15 0.091 0.102 0.28 0.154 0.17415785764623 0.35878829083275 0.4547 0.9502 3210673 TimTec1_002469 C[S+](C)c1c(O)n(CCc2ccc(F)cc2)c(=O)[nH]c1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 A06 compound treatment 0.333 0.355 0.83 0.263 0.274 0.75 1.12 1.14015785764623 2.22122868746989 2.1981 0.8831 3083610 TimTec1_002470 COC(=O)COc1c(C)cc(Br)cc1Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 A07 compound treatment -0.24 -0.218 -0.51 0.0 0.0105 0.03 2.548 2.56815785764623 3.06316179047375 1.4887 0.4793 3210674 TimTec1_002471 Oc1cc(=O)n(n2c(=O)cc(O)n(c3ccccc3)c2=S)c(=S)n1c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 A08 compound treatment 0.217 0.239 0.56 0.2 0.211 0.58 -0.117 -0.0968421423537703 -0.199507660494257 0.543 0.6538 1664815 TimTec1_002472 Cn1c(Cl)c(CN)c2ccccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 A09 compound treatment -0.074 -0.0523 -0.12 0.037 0.0475 0.13 0.483 0.50315785764623 1.03657193653971 0.6028 0.573 3083613 TimTec1_002473 CCOC(=O)c1cc(C(=O)c2ccc(Cl)cc2)n3c1ccc4ccccc43 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 A10 compound treatment 0.708 0.73 1.72 0.5 0.511 1.4 0.468 0.48815785764623 1.00566994661386 2.3816 0.9784 3210675 TimTec1_002474 COc1ccc2ccccc2c1/C=N/c3ccc(C)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 A11 compound treatment 1.115 1.14 2.53 0.318 0.329 0.9 0.433 0.45315785764623 0.933565303453544 2.5234 0.8861 3210676 TimTec1_002475 Cc1ccc(cc1)N2C(=O)NC(=O)/C(=C/NCCC3=CCCCC3)/C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 A12 compound treatment 1.04 1.06 2.45 0.292 0.303 0.83 0.906 0.92615785764623 1.90800805244865 2.9963 0.932 3083616 TimTec1_002476 CCn1c2ccccc2c3cc(/C=N/c4cccc(C#N)c4)ccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 A13 compound treatment 0.211 0.233 0.55 0.217 0.228 0.63 0.306 0.32615785764623 0.671928455414688 1.0649 0.9965 1250862 TimTec1_002477 CC(N1C(=O)c2ccccc2C1=O)C(=O)N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 A14 compound treatment 0.269 0.291 0.68 0.136 0.147 0.4 -0.083 -0.0628421423537703 -0.129463149995666 0.5525 0.6872 1382898 TimTec1_002478 NC(=O)c1cccc(c1)N2C(=O)c3ccccc3C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 A15 compound treatment 0.333 0.355 0.83 0.087 0.0975 0.27 0.429 0.44915785764623 0.925324772806651 1.1707 0.9186 3210677 TimTec1_002479 Cc1ccc(C(=O)c2ccn(n2)C(=O)c3ccc(F)cc3)c(C)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 A16 compound treatment 0.109 0.131 0.31 0.19 0.201 0.55 0.346 0.36615785764623 0.754333761883619 0.9311 0.9468 3083617 TimTec1_002480 COc1cc(OC)c(/C=N/O)cc1Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 A17 compound treatment 0.087 0.109 0.26 0.143 0.154 0.42 0.037 0.0571578576462297 0.117752769411127 0.4591 0.9053 3210678 TimTec1_002481 Clc1cc(NC(=O)C2CC2)ccc1Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 A18 compound treatment 0.25 0.272 0.64 0.05 0.0605 0.17 0.542 0.56215785764623 1.15811976358138 1.1336 0.8503 3210679 TimTec1_002482 Cc1c(Cc2ccccc2)sc(/N=C/c3ccc4ccccc4c3)c1C(=O)N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 A19 compound treatment -0.167 -0.145 -0.34 -0.217 -0.206 -0.57 -0.2 -0.17984214235377 -0.370498671417289 -0.7388 -0.9735 3083619 TimTec1_002483 CCOc1ccc(/N=C\2/C(=O)Nc3ccc(C)c(Br)c23)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 A20 compound treatment -0.174 -0.152 -0.36 0.346 0.357 0.98 -0.095 -0.0748421423537703 -0.154184741936345 0.2697 0.2557 1596328 TimTec1_002484 Oc1ccc(cc1)C2N(CCN2c3ccccc3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 A21 compound treatment -0.13 -0.108 -0.25 -0.143 -0.132 -0.36 -0.172 -0.15184214235377 -0.312814956889037 -0.5379 -0.9899 3210680 TimTec1_002485 CCN(CC)c1ccc(/C=N/c2ccc(Br)cc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 A22 compound treatment 0.304 0.326 0.77 0.19 0.201 0.55 0.433 0.45315785764623 0.933565303453544 1.2994 0.9789 3210681 TimTec1_002486 CCc1c(O)nc(SCC(=O)NC(C)(C)C)n(c2ccc(F)cc2)c1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 A23 mock treatment 0.136 0.158 0.37 -0.048 -0.0375 -0.1 -0.118 -0.0978421423537703 -0.20156779315598 0.0383 0.0882 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 A24 mock treatment -0.115 -0.0933 -0.22 0.217 0.228 0.63 0.029 0.0491578576462297 0.101271708117341 0.2927 0.4366 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 B01 compound treatment 0.286 0.308 0.72 0.318 0.329 0.9 0.56 0.58015785764623 1.1952021514924 1.6291 0.9793 3210682 TimTec1_002487 CCc1n[nH]c(=O)n1Nc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 B02 compound treatment -0.04 -0.0183 -0.04 0.24 0.251 0.69 0.067 0.0871578576462297 0.179556749262825 0.4762 0.6681 1134528 TimTec1_002488 Clc1cccc(NC(=O)NCCN2Cc3ccccc3C2=O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 B03 compound treatment 0.16 0.182 0.43 0.136 0.147 0.4 0.037 0.0571578576462297 0.117752769411127 0.5472 0.9137 1695505 TimTec1_002489 COC(=O)c1ccccc1NC(=O)c2c(C)nc3ccccn23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 B04 compound treatment 0.115 0.137 0.32 0.692 0.703 1.93 -0.207 -0.18684214235377 -0.384919600049352 1.0779 0.5404 1061354 TimTec1_002490 OC(=O)CCCN1C(=O)c2ccccc2C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 B05 compound treatment 0.043 0.0647 0.15 0.08 0.0905 0.25 -0.037 -0.0168421423537703 -0.0346970475563951 0.2114 0.72 3210683 TimTec1_002491 C/C(=N\n1cnnc1)/c2ccc(cc2)n3cnnn3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 B06 compound treatment 0.429 0.451 1.06 0.571 0.582 1.6 0.423 0.44315785764623 0.912963976836311 2.0617 0.9708 1660739 TimTec1_002492 Clc1cccc(NC(=O)C2CN(Cc3ccccc3)C(=O)C2)c1Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 B07 compound treatment 0.048 0.0697 0.16 -0.05 -0.0395 -0.11 0.29 0.31015785764623 0.638966332827116 0.4009 0.5997 1742832 TimTec1_002493 CCOC(=O)N(C)CCc1cc2OCOc2cc1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 B08 compound treatment 0.227 0.249 0.58 0.048 0.0585 0.16 0.061 0.0811578576462297 0.167195953292486 0.5271 0.8377 3083672 TimTec1_002494 Cc1ccc2nc(=S)nc(c3ccccc3)n2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 B09 compound treatment -0.208 -0.186 -0.44 0.0 0.0105 0.03 -0.025 -0.0048421423537703 -0.00997545561571581 -0.2421 -0.551 3210684 TimTec1_002495 N=C1S/C(=C\2/C(=O)NN(C2=O)c3ccccc3)/SC=C1C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 B10 compound treatment 0.348 0.37 0.87 0.19 0.201 0.55 0.269 0.28915785764623 0.595703546930927 1.1641 0.9787 1574189 TimTec1_002496 COc1ccc(cc1)C(C#N)N2N=C(C)CC2c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 B11 compound treatment 1.607 1.63 2.97 1.462 1.47 3.32 1.442 1.46215785764623 2.48838329458242 5.0684 0.9933 3083674 TimTec1_002497 O=C1NN=C(CC(N1)c2ccco2)c3cc4ccccc4oc3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 B12 compound treatment 0.87 0.892 2.1 0.112 0.123 0.34 1.083 1.10315785764623 2.18571327593057 2.6674 0.8751 1539134 TimTec1_002498 Sc1nc2cc(ccc2s1)C(=O)N3CCCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 B13 compound treatment 0.867 0.889 2.09 0.364 0.375 1.03 0.407 0.42715785764623 0.880001854248739 2.3092 0.9271 3083676 TimTec1_002499 OCc1cn(nn1)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 B14 compound treatment 0.125 0.147 0.34 0.391 0.402 1.1 0.207 0.22715785764623 0.467975321904084 1.1064 0.8871 1459359 TimTec1_002500 Clc1ccc(CCN2CC(CC2=O)C(=O)OCC(=O)c3ccc(Cl)cc3)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 B15 compound treatment 0.36 0.382 0.9 0.292 0.303 0.83 0.607 0.62715785764623 1.29202838659339 1.7443 0.9802 1402941 TimTec1_002501 CN(C)Cc1nnnn1CCn2nnnc2CN(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 B16 compound treatment 0.074 0.0957 0.23 0.208 0.219 0.6 0.351 0.37115785764623 0.764634425192235 0.9181 0.92 3210801 TimTec1_002502 Cc1ccc(C(=O)COC(=O)c2ccc(cc2)n3cnnn3)c(C)c1.Cc1ccc(C)c(c1)C(=O)COC(=O)c2ccc(cc2)n3cnnn3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 B17 compound treatment 0.13 0.152 0.36 0.042 0.0525 0.14 0.0 0.0201578576462297 0.0415278609273661 0.3133 0.8094 3083678 TimTec1_002503 COC(=O)c1c(C)c(C)[nH]c(=O)c1C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 B18 compound treatment 0.238 0.26 0.61 0.476 0.487 1.34 0.333 0.35315785764623 0.727552037281216 1.5446 0.9418 1544714 TimTec1_002504 CCOc1ccc(c2ccccc12)S(=O)(=O)NCC3CCCO3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 B19 compound treatment 0.16 0.182 0.43 0.107 0.118 0.32 0.138 0.15815785764623 0.325826168245178 0.6213 0.991 1721791 TimTec1_002505 CC(C)C(C)(NC(=O)c1cccnc1Oc2ccc(Cl)cc2)C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 B20 compound treatment -0.095 -0.0733 -0.17 0.0 0.0105 0.03 0.0 0.0201578576462297 0.0415278609273661 -0.0589 -0.3276 1358324 TimTec1_002506 CCOC(=O)CN(C)c1nc(cs1)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 B21 compound treatment 0.13 0.152 0.36 -0.045 -0.0345 -0.09 -0.1 -0.0798421423537703 -0.164485405244961 0.0563 0.1394 1160634 TimTec1_002507 O=C(NCc1nc(cs1)c2ccccc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 B22 compound treatment 0.217 0.239 0.56 0.273 0.284 0.78 0.474 0.49415785764623 1.0180307425842 1.3617 0.973 1033354 TimTec1_002508 O=C(Nc1cccc(c1)C2=NCCN2)Nc3cccc(c3)C4=NCCN4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 B23 mock treatment -0.077 -0.0553 -0.13 0.0 0.0105 0.03 -0.05 -0.0298421423537703 -0.0614787721587977 -0.0939 -0.6396 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 B24 mock treatment -0.148 -0.126 -0.3 0.0 0.0105 0.03 -0.27 -0.24984214235377 -0.514707957737918 -0.452 -0.7596 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 C01 compound treatment 0.591 0.613 1.44 0.103 0.114 0.31 0.267 0.28715785764623 0.59158328160748 1.3538 0.852 1317591 TimTec1_002509 Brc1ccccc1OCc2ccc(o2)C(=O)Nc3ccc(I)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 C02 compound treatment -0.28 -0.258 -0.61 -0.087 -0.0765 -0.21 -0.326 -0.30584214235377 -0.630075386794422 -0.8359 -0.9286 3210802 TimTec1_002510 Oc1ccc(Br)cc1/C=N/CCC2=CCCCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 C03 compound treatment 0.208 0.23 0.54 0.24 0.251 0.69 0.225 0.24515785764623 0.505057709815103 1.001 0.9907 3083683 TimTec1_002511 COC(=O)c1ccc(cc1)n2nnnc2SCC(=O)NC(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 C04 compound treatment 0.182 0.204 0.48 0.222 0.233 0.64 0.025 0.0451578576462297 0.0930311774704479 0.6992 0.8696 3210803 TimTec1_002512 O=C(Nc1nccs1)/C=C/c2cccc3ccccc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 C05 compound treatment 0.565 0.587 1.38 0.818 0.829 2.28 0.613 0.63315785764623 1.30438918256373 2.8643 0.9662 1542712 TimTec1_002513 CCOc1ccc(NC(=O)CSc2nnnn2CC(=O)O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 C06 compound treatment 0.214 0.236 0.55 0.364 0.375 1.03 0.286 0.30615785764623 0.630725802180222 1.2784 0.9625 3083686 TimTec1_002514 COc1cc(/C=N/O)cc(OC)c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 C07 compound treatment 0.143 0.165 0.39 -0.25 -0.239 -0.66 -0.129 -0.10884214235377 -0.224229252434936 -0.2857 -0.359 1452827 TimTec1_002515 O=C(CSc1nc2scc(c3cccs3)c2c(=O)n1c4ccccc4)NCc5ccco5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 C08 compound treatment 0.231 0.253 0.59 0.321 0.332 0.91 -0.229 -0.20884214235377 -0.430242518607264 0.6207 0.5306 1593834 TimTec1_002516 OCc1ccccc1CN2CCOCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 C09 compound treatment 0.115 0.137 0.32 0.077 0.0875 0.24 -0.108 -0.0878421423537703 -0.180966466538748 0.22 0.4995 1361213 TimTec1_002517 COC(=O)c1cc(c(C)o1)c2cncnc2c3ccc(OC)c(C)c3O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 C10 compound treatment 0.071 0.0927 0.22 0.036 0.0465 0.13 0.065 0.0851578576462297 0.175436483939379 0.301 0.9783 3210804 TimTec1_002518 COc1ccc2ccccc2c1/C=N/c3cccc(CO)c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 C11 compound treatment 0.033 0.0547 0.13 -0.04 -0.0295 -0.08 0.135 0.15515785764623 0.319645770260008 0.2121 0.5992 1240365 TimTec1_002519 Clc1ccc(cc1)C(=O)Nc2ccccc2C(=O)Nc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 C12 compound treatment 0.269 0.291 0.68 0.038 0.0485 0.13 0.405 0.42515785764623 0.875881588925292 0.9775 0.8734 3083730 TimTec1_002520 Cc1cc(C)cc(/N=C/c2ccc(C#N)cc2)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 C13 compound treatment 0.295 0.317 0.74 -0.103 -0.0925 -0.25 0.241 0.26115785764623 0.538019832402675 0.594 0.6231 3083732 TimTec1_002521 N/C(=C\C(=O)c1ccc(Br)cc1)/C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 C14 compound treatment 0.44 0.462 1.09 0.273 0.284 0.78 0.31 0.33015785764623 0.680168986061581 1.4695 0.9799 3210805 TimTec1_002522 COc1cc(/C=N/c2cc(C)ccc2C)cc(OC)c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 C15 compound treatment -0.174 -0.152 -0.36 -0.115 -0.104 -0.29 0.297 0.31715785764623 0.653387261459178 0.0046 0.0058 3210806 TimTec1_002523 CN1CCN(CC1)C(=O)c2ccccc2NC(=O)c3ccc(F)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 C16 compound treatment 0.217 0.239 0.56 0.185 0.196 0.54 0.105 0.12515785764623 0.25784179040831 0.7832 0.9566 1638681 TimTec1_002524 Ic1ccc(NC(=O)c2ccccc2C(=O)c3ccccc3)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 C17 compound treatment 0.08 0.102 0.24 0.13 0.141 0.39 0.152 0.17215785764623 0.354668025509304 0.5658 0.9818 3083735 TimTec1_002525 Cc1ccsc1/C=N/c2c(C)cc(C)cc2C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 C18 compound treatment 0.036 0.0577 0.14 -0.04 -0.0295 -0.08 0.0 0.0201578576462297 0.0415278609273661 0.0556 0.3402 3210807 TimTec1_002526 CC(=O)N/C(=C/c1ccccc1)/C(=O)N2CCc3ccccc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 C19 compound treatment 0.917 0.939 2.21 0.391 0.402 1.1 0.5 0.52015785764623 1.071594191789 2.5306 0.9404 3210808 TimTec1_002527 CCn1c2ccccc2c3cc(/C=N/c4ccc(OC)cc4)ccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 C20 compound treatment 1.156 1.18 2.58 1.731 1.74 3.55 1.121 1.14115785764623 2.22217276688147 4.8229 0.9802 3083737 TimTec1_002528 COc1cc(NC(=O)c2cccc(Br)c2)nc(OC)n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 C21 compound treatment -0.077 -0.0553 -0.13 -0.346 -0.335 -0.92 -0.081 -0.0608421423537703 -0.125342884672219 -0.6797 -0.7236 3210809 TimTec1_002529 COc1cc(/C=N/c2ccc(Br)c(Cl)c2)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 C22 compound treatment 0.074 0.0957 0.23 0.192 0.203 0.56 0.25 0.27015785764623 0.556561026358185 0.7726 0.9437 3083739 TimTec1_002530 CC1=C(CNC(=S)N1)C(=O)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 C23 mock treatment 0.143 0.165 0.39 0.154 0.165 0.45 0.206 0.22615785764623 0.465915189242361 0.7537 0.9969 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 C24 mock treatment -0.091 -0.0693 -0.16 -0.121 -0.11 -0.3 -0.053 -0.0328421423537703 -0.0676591701439675 -0.3085 -0.8785 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 D01 compound treatment -0.156 -0.134 -0.32 0.241 0.252 0.69 0.31 0.33015785764623 0.680168986061581 0.6093 0.5974 3210810 TimTec1_002531 CCCc1nncn1NC(=O)OCC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 D02 compound treatment 0.786 0.808 1.9 0.5 0.511 1.4 0.158 0.17815785764623 0.367028821479643 2.1188 0.8865 1545647 TimTec1_002532 CCC1=NCC(=O)Nc2ccc(Cl)cc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 D03 compound treatment 0.308 0.33 0.78 0.583 0.594 1.63 -0.355 -0.33484214235377 -0.689819233984396 0.9911 0.5127 3210811 TimTec1_002533 O=C/1Nc2ccccc2\C1=N\N3C(=O)CC(=O)CC3=S 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 D04 compound treatment 0.32 0.342 0.8 0.24 0.251 0.69 0.769 0.78915785764623 1.62576987779256 1.8001 0.928 1629795 TimTec1_002534 O=C(COc1ccccc1C#N)Nc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 D05 compound treatment 0.286 0.308 0.72 0.087 0.0975 0.27 0.321 0.34115785764623 0.702830445340537 0.9784 0.9373 1595606 TimTec1_002535 Cc1cc(C)n(CNc2c(C)n(C)n(c3ccccc3)c2=O)n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 D06 compound treatment 0.043 0.0647 0.15 -0.067 -0.0565 -0.16 0.065 0.0851578576462297 0.175436483939379 0.0995 0.3565 1277145 TimTec1_002536 CC1=NN(C(=O)Cc2ccccc2)C(C)(C)C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 D07 compound treatment 0.517 0.539 1.27 0.083 0.0935 0.26 0.114 0.13415785764623 0.276382984363819 1.0396 0.7863 3210812 TimTec1_002537 CC(=O)OC1=NN(N(=C1)O)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 D08 compound treatment 0.448 0.47 1.1 0.407 0.418 1.15 0.516 0.53615785764623 1.10455631437658 1.938 0.9998 3210813 TimTec1_002538 CCCc1ccc(OCCNC(=O)c2ccc3ccccc3n2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 D09 compound treatment -0.29 -0.268 -0.63 -0.536 -0.525 -1.44 -0.6 -0.57984214235377 -1.1945517361066 -1.8877 -0.9547 1241793 TimTec1_002539 CCOC(=O)Cn1c2CCC(Cc2sc1=N)C(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 D10 compound treatment 0.606 0.628 1.48 0.815 0.826 2.27 -0.102 -0.0818421423537703 -0.168605670568408 2.0648 0.7614 1587827 TimTec1_002540 OC(=O)CC1(CC(=O)NCc2ccc3OCOc3c2)CCCCC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 D11 compound treatment 0.038 0.0597 0.14 0.433 0.444 1.22 0.432 0.45215785764623 0.931505170791821 1.3225 0.8585 3083745 TimTec1_002541 Clc1ccc(CNC(=C(C#N)C#N)Nc2ccccc2)cn1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 D12 compound treatment 0.425 0.447 1.05 0.262 0.273 0.75 0.092 0.11215785764623 0.231060065805907 1.1724 0.8944 1378435 TimTec1_002542 CCCC(O)(CCC)C(=O)NN1CCCCC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 D13 compound treatment 0.31 0.332 0.78 0.0 0.0105 0.03 -0.031 -0.0108421423537703 -0.0223362515860555 0.4543 0.5816 1537190 TimTec1_002543 CCCC(=O)n1c(=O)oc2cc(Br)ccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 D14 compound treatment -0.103 -0.0813 -0.19 0.179 0.19 0.52 0.132 0.15215785764623 0.313465372274838 0.3712 0.5825 3083789 TimTec1_002544 COc1ccc(C#N)c(c1)S(=O)Cc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 D15 compound treatment 0.24 0.262 0.62 0.24 0.251 0.69 0.182 0.20215785764623 0.416472005361002 0.9933 0.9805 3241 TimTec1_002545 CN1CCCN=C1/C=C/c2cccs2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 D16 compound treatment 0.417 0.439 1.03 0.724 0.735 2.02 0.6 0.62015785764623 1.27760745796133 2.4987 0.9603 3083792 TimTec1_002546 CNc1nc(Nc2ccc(OC(F)(F)F)cc2)nc(OCC(F)(F)F)n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 D17 compound treatment 0.28 0.302 0.71 0.182 0.193 0.53 0.435 0.45515785764623 0.93768556877699 1.2565 0.9745 1551509 TimTec1_002547 C(N1CCOCC1)c2ccc(cc2)C3(CC4CC5CC(C4)C3)C5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 D18 compound treatment 0.077 0.0987 0.23 0.091 0.102 0.28 0.4 0.42015785764623 0.865580925616676 0.7948 0.8468 3210815 TimTec1_002548 CCC1(C)OC(=O)N2CCc3ccccc3C21C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 D19 compound treatment 0.393 0.415 0.98 0.0 0.0105 0.03 0.0 0.0201578576462297 0.0415278609273661 0.6039 0.6182 1026666 TimTec1_002549 Clc1ccccc1NC(=O)Nc2ccccc2Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 D20 compound treatment -0.233 -0.211 -0.5 -0.25 -0.239 -0.66 -0.424 -0.40384214235377 -0.831968387643302 -1.1473 -0.9794 3083794 TimTec1_002550 Oc1cc(n[nH]1)c2cccs2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 D21 compound treatment -0.125 -0.103 -0.24 0.069 0.0795 0.22 0.0 0.0201578576462297 0.0415278609273661 0.0098 0.0297 1273445 TimTec1_002551 CC(=O)Nc1cc2OCCOc2cc1C(=O)c3ccc(Br)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 D22 compound treatment 0.125 0.147 0.34 -0.037 -0.0265 -0.07 0.0 0.0201578576462297 0.0415278609273661 0.1812 0.5104 1411171 TimTec1_002552 OCCN1CCN(CC1)S(=O)(=O)Cc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 D23 mock treatment -0.06 -0.0383 -0.09 0.0 0.0105 0.03 0.143 0.16315785764623 0.336126831553794 0.1587 0.4545 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 D24 mock treatment -0.025 -0.00335 -0.01 0.242 0.253 0.69 0.171 0.19115785764623 0.393810546082046 0.6235 0.7814 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 E01 compound treatment -1.058 -1.04 -2.44 -0.25 -0.239 -0.66 -0.568 -0.54784214235377 -1.12862749093145 -2.439 -0.8818 1153857 TimTec1_002553 COc1ccc(NC(=S)N2CCN(C)CC2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 E02 compound treatment -0.077 -0.0553 -0.13 -0.348 -0.337 -0.93 -0.091 -0.0708421423537703 -0.145944211289452 -0.6948 -0.7332 1699449 TimTec1_002554 S=C(Nc1sc2CCCc2c1C#N)Nc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 E03 compound treatment 0.042 0.0637 0.15 0.318 0.329 0.9 0.077 0.0971578576462297 0.200158075880058 0.7232 0.7721 1502764 TimTec1_002555 Cc1cc(C)n(n1)C(Nc2cc(C)ccn2)c3ccc(Cl)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 E04 compound treatment -0.12 -0.0983 -0.23 0.1 0.111 0.3 -0.071 -0.0508421423537703 -0.104741558054986 -0.0187 -0.0472 1627110 TimTec1_002556 OCc1ccccc1CNc2cccc3ccccc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 E05 compound treatment 0.269 0.291 0.68 0.15 0.161 0.44 0.032 0.0521578576462297 0.107452106102511 0.7115 0.8669 1382760 TimTec1_002557 CCC(=O)Nc1nc(NC(=O)CC)c2ncn(C(=O)CC)c2n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 E06 compound treatment 0.095 0.117 0.27 -0.048 -0.0375 -0.1 -0.29 -0.26984214235377 -0.555910610972384 -0.2219 -0.3532 1126108 TimTec1_002558 COc1ccc(CCNc2ccc(C)cc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 E07 compound treatment 0.0 0.0217 0.05 -0.045 -0.0345 -0.09 0.0 0.0201578576462297 0.0415278609273661 -0.0013 -0.011 3083800 TimTec1_002559 COc1ccc(cc1)C2=C3NN=C(N)N3NN2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 E08 compound treatment 0.478 0.5 1.18 0.13 0.141 0.39 -0.171 -0.15084214235377 -0.310754824227314 0.7222 0.5661 1594522 TimTec1_002560 CNCc1cc2ccccc2s1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 E09 compound treatment 0.292 0.314 0.74 0.227 0.238 0.65 0.321 0.34115785764623 0.702830445340537 1.2086 0.9987 3210930 TimTec1_002561 COc1ccc(c(O)c1)c2ncnc(c2c3cscn3)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 E10 compound treatment 0.28 0.302 0.71 0.217 0.228 0.63 0.7 0.72015785764623 1.48362072413366 1.6273 0.9249 3083802 TimTec1_002562 CCOC(=O)c1ccc(/N=C/c2ccc3ccccc3c2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 E11 compound treatment 0.478 0.5 1.18 0.545 0.556 1.53 0.375 0.39515785764623 0.814077609073594 2.03 0.9706 1258628 TimTec1_002563 NS(=O)(=O)c1ccc(CCNC(=O)C(Sc2ccccc2)c3ccccc3)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 E12 compound treatment 0.077 0.0987 0.23 0.208 0.219 0.6 0.342 0.36215785764623 0.746093231236726 0.9114 0.9249 3083804 TimTec1_002564 CCN(CC)c1ccc(/C=N/c2cc(C)cc(C)c2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 E13 compound treatment 0.148 0.17 0.4 0.042 0.0525 0.14 0.097 0.11715785764623 0.241360729114524 0.4531 0.9281 3210931 TimTec1_002565 Cc1ccc(O)c(c1)c2cc(no2)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 E14 compound treatment 0.154 0.176 0.41 0.12 0.131 0.36 0.364 0.38415785764623 0.791416149794638 0.9026 0.9381 1565284 TimTec1_002566 CN(C)c1ccc(cc1)C2N(Cc3ccccc3)CCN2Cc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 E15 compound treatment 0.042 0.0637 0.15 0.087 0.0975 0.27 -0.05 -0.0298421423537703 -0.0614787721587977 0.2057 0.657 1532411 TimTec1_002567 O=C(Nc1ccccc1)Nc2ccc(cc2)N3CCOCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 E16 compound treatment 0.12 0.142 0.33 0.3 0.311 0.85 -0.16 -0.13984214235377 -0.288093364948358 0.5187 0.5402 1209164 TimTec1_002568 N#Cc1ccc(cc1)C2N(CCN2c3ccccc3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 E17 compound treatment 0.16 0.182 0.43 0.238 0.249 0.68 -0.094 -0.0738421423537703 -0.152124609274622 0.5532 0.6747 1709264 TimTec1_002569 OC(c1cccs1)c2cccnc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 E18 compound treatment 0.227 0.249 0.58 0.05 0.0605 0.17 0.103 0.12315785764623 0.253721525084863 0.5803 0.8806 3210932 TimTec1_002570 CCn1c2ccccc2c3cc(/C=N/c4ccc(C)cc4O)ccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 E19 compound treatment 0.12 0.142 0.33 0.273 0.284 0.78 -0.09 -0.0698421423537703 -0.143884078627729 0.5591 0.6505 3083808 TimTec1_002571 FC(F)(F)Oc1ccc(/N=C/c2ccc[nH]2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 E20 compound treatment -0.13 -0.108 -0.25 -0.091 -0.0805 -0.22 -0.324 -0.30384214235377 -0.625955121470975 -0.6362 -0.8947 1012470 TimTec1_002572 COc1ccc(CNC2CCCCC2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 E21 compound treatment 0.136 0.158 0.37 0.091 0.102 0.28 -0.103 -0.0828421423537703 -0.170665803230131 0.2767 0.5595 3210933 TimTec1_002573 COC(=O)c1ccc(/N=C/c2ccc(Br)s2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 E22 compound treatment -0.36 -0.338 -0.8 -0.455 -0.444 -1.22 -0.333 -0.31284214235377 -0.644496315426484 -1.5367 -0.9642 1473837 TimTec1_002574 O=C(NCc1ccco1)C2CCCN2S(=O)(=O)c3ccc4ccccc4c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 E23 mock treatment -0.091 -0.0693 -0.16 0.227 0.238 0.65 0.267 0.28715785764623 0.59158328160748 0.6242 0.6967 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 E24 mock treatment -0.077 -0.0553 -0.13 -0.136 -0.125 -0.34 -0.03 -0.0098421423537703 -0.0202761189243322 -0.2859 -0.7747 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 F01 compound treatment 0.1 0.122 0.29 0.125 0.136 0.37 0.16 0.18015785764623 0.37114908680309 0.5945 0.9932 1161969 TimTec1_002575 CN(C)c1ccc(cc1)C2ON2[C@H]3CC[C@H](O)CC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 F02 compound treatment -0.542 -0.52 -1.22 -0.042 -0.0315 -0.09 -0.548 -0.52784214235377 -1.08742483769699 -1.3845 -0.8444 1195693 TimTec1_002576 COc1ccc(cc1OC)C2OC(=O)C(=C(O)C2(C)C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 F03 compound treatment -0.292 -0.27 -0.64 -0.364 -0.353 -0.97 0.088 0.10815785764623 0.222819535159014 -0.7993 -0.6761 3210934 TimTec1_002577 CN(C)c1ccc(/C=C(/NC(=O)c2ccccc2)\C#N)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 F04 compound treatment 0.154 0.176 0.41 0.13 0.141 0.39 -0.032 -0.0118421423537703 -0.0243963842477787 0.4474 0.7904 1326441 TimTec1_002578 Nc1nonc1OCc2ccc3OCOc3c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 F05 compound treatment 0.24 0.262 0.62 0.273 0.284 0.78 0.167 0.18715785764623 0.385570015435153 1.0278 0.9649 3210935 TimTec1_002579 Clc1ccc(/C=N/N2C(=O)CNC2=O)c(Cl)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 F06 compound treatment 0.286 0.308 0.72 0.381 0.392 1.08 0.2 0.22015785764623 0.453554393272021 1.3009 0.947 3083845 TimTec1_002580 CCOC(=O)c1cc(C)[nH]c(=S)c1C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 F07 compound treatment 0.19 0.212 0.5 0.5 0.511 1.4 -0.091 -0.0708421423537703 -0.145944211289452 1.0131 0.6774 3210936 TimTec1_002581 CCOC(=O)C1C(C)NC(=O)N=C1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 F08 compound treatment 0.333 0.355 0.83 0.095 0.106 0.29 -0.167 -0.14684214235377 -0.302514293580421 0.4745 0.5082 1507322 TimTec1_002582 COc1ccc(cc1OC)C(=O)CSc2nc(N)cc(=O)[nH]2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 F09 compound treatment 0.304 0.326 0.77 0.0 0.0105 0.03 0.04 0.0601578576462297 0.123933167396297 0.5306 0.6832 1564107 TimTec1_002583 Oc1ccccc1SCC(=O)N2CCOCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 F10 compound treatment 0.87 0.892 2.1 0.522 0.533 1.46 0.304 0.32415785764623 0.667808190091241 2.4414 0.9236 1190430 TimTec1_002584 OC(=O)c1ccccc1c2nnn[nH]2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 F11 compound treatment 0.318 0.34 0.8 0.13 0.141 0.39 0.195 0.21515785764623 0.443253729963405 0.9402 0.9478 3210937 TimTec1_002585 Cc1ccnc(NS(=O)(=O)c2ccc(/N=C/3\SCC(=O)N3CC=C)cc2)n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 F12 compound treatment -0.222 -0.2 -0.47 -0.091 -0.0805 -0.22 -0.306 -0.28584214235377 -0.588872733559956 -0.7397 -0.9411 3210938 TimTec1_002586 COC(=O)C1=CN(Cc2ccc(Cl)cc2)C=C(C1c3cccs3)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 F13 compound treatment 1.14 1.16 2.56 0.318 0.329 0.9 0.333 0.35315785764623 0.727552037281216 2.4199 0.8608 1386655 TimTec1_002587 COc1ccc(OC)c(c1)C(=O)COc2ccccc2C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 F14 compound treatment 0.0 0.0217 0.05 0.174 0.185 0.51 -0.031 -0.0108421423537703 -0.0223362515860555 0.3093 0.6063 1502288 TimTec1_002588 Nc1nc(=O)n(CCC#N)cc1F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 F15 compound treatment -0.217 -0.195 -0.46 0.238 0.249 0.68 -0.375 -0.35484214235377 -0.731021887218862 -0.2931 -0.2662 1508658 TimTec1_002589 CSC1=C(C#N)C2(CCCCC2)C3=C(CCC3)N1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 F16 compound treatment 0.125 0.147 0.34 0.2 0.211 0.58 0.16 0.18015785764623 0.37114908680309 0.7475 0.9719 1232692 TimTec1_002590 Cc1cccc(C)c1NC(=O)C(NC(=O)c2ccc(cc2)n3cnnn3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 F17 compound treatment 0.125 0.147 0.34 0.2 0.211 0.58 0.074 0.0941578576462297 0.193977677894888 0.6452 0.9204 3083851 TimTec1_002591 COc1ccc(Cl)cc1C(=O)NN2C(=CC(C)(C)NC2=S)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 F18 compound treatment 0.364 0.386 0.91 0.143 0.154 0.42 0.615 0.63515785764623 1.30850944788718 1.5228 0.9245 3210939 TimTec1_002592 FC(F)(F)C1(N=C(OC(=N1)N2CCOCC2)N3CCOCC3)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 F19 compound treatment 0.381 0.403 0.95 0.211 0.222 0.61 0.727 0.74715785764623 1.53924430600019 1.787 0.937 3083853 TimTec1_002593 NC1=NC(=O)C(CC(=O)O)CS1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 F20 compound treatment 0.136 0.158 0.37 -0.136 -0.125 -0.34 0.143 0.16315785764623 0.336126831553794 0.2092 0.3442 1554458 TimTec1_002594 CCOC(=O)C1(CCN(CCC(=O)Nc2ccc(cc2)C(=O)OC)CC1)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 F21 compound treatment 0.348 0.37 0.87 0.25 0.261 0.72 0.351 0.37115785764623 0.764634425192235 1.3569 0.9967 1231612 TimTec1_002595 COc1ccc(cc1)C2C(C)C3(O)CC(C#N)(C(=O)N3)C2(C#N)C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 F22 compound treatment 0.043 0.0647 0.15 0.476 0.487 1.34 0.057 0.0771578576462297 0.158955422645593 0.9514 0.7022 1368021 TimTec1_002596 CC(=O)N(CCOc1ccccc1)CCOc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 F23 mock treatment 0.063 0.0847 0.2 0.043 0.0535 0.15 -0.116 -0.0958421423537703 -0.197447527832534 0.0859 0.2713 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 F24 mock treatment -0.037 -0.0153 -0.04 0.087 0.0975 0.27 -0.349 -0.32884214235377 -0.677458438014057 -0.2572 -0.3526 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 G01 compound treatment -0.25 -0.228 -0.54 -0.48 -0.469 -1.29 0.042 0.0621578576462297 0.128053432719744 -0.981 -0.6991 1248844 TimTec1_002597 Cc1ccc(o1)C(=O)NCC2CCCO2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 G02 compound treatment 0.481 0.503 1.18 0.308 0.319 0.88 0.778 0.79815785764623 1.64431107174807 2.1374 0.9687 3210940 TimTec1_002598 S=C(Nc1ccccc1)Nc2cccc(C#N)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 G03 compound treatment 0.069 0.0907 0.21 -0.217 -0.206 -0.57 0.024 0.0441578576462297 0.0909710448087246 -0.1519 -0.2478 1385961 TimTec1_002599 Cc1ccc(cc1C)C(=O)COC(=O)c2ccc(cc2)c3nnc(o3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 G04 compound treatment -0.083 -0.0613 -0.14 0.28 0.291 0.8 0.577 0.59715785764623 1.2302244067417 1.0879 0.7382 1301988 TimTec1_002600 Brc1c(OCC(=O)NCc2ccccc2)ccc3ccccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 G05 compound treatment 0.115 0.137 0.32 -0.042 -0.0315 -0.09 -0.056 -0.0358421423537703 -0.0738395681291373 0.0931 0.273 3210941 TimTec1_002601 O=C1CNC(=O)N1/N=C/2\C(=O)Nc3ccccc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 G06 compound treatment 0.333 0.355 0.83 0.045 0.0555 0.15 0.486 0.50615785764623 1.04275233452488 1.1718 0.8718 3083899 TimTec1_002602 COc1ccc(CCNCc2ccccc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 G07 compound treatment 0.912 0.934 2.2 0.375 0.386 1.06 0.581 0.60115785764623 1.23846493738859 2.5947 0.9487 3083901 TimTec1_002603 Cc1c(C#N)c(=O)n(nc1C(=O)O)c2ccc(Cl)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 G08 compound treatment 0.071 0.0927 0.22 0.037 0.0475 0.13 -0.241 -0.22084214235377 -0.454964110547943 -0.0614 -0.1178 3210942 TimTec1_002604 Cn1ccnc1C(O)c2cccs2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 G09 compound treatment -0.115 -0.0933 -0.22 -0.259 -0.248 -0.68 -0.022 -0.0018421423537703 -0.00379505763054598 -0.5231 -0.7295 3210943 TimTec1_002605 CCCN1C(=O)/C(=C\2/C(=O)N(CC=C)c3ccccc23)/SC1=S 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 G10 compound treatment 0.444 0.466 1.1 0.385 0.396 1.09 1.6 1.62015785764623 2.59726023823542 2.7595 0.9134 3083904 TimTec1_002606 NC(=O)c1cccc(/N=C/c2ccc3ccccc3c2)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 G11 compound treatment 0.333 0.355 0.83 0.0 0.0105 0.03 0.2 0.22015785764623 0.453554393272021 0.7603 0.8002 3210944 TimTec1_002607 CCOc1ccccc1/C=N/c2ccc(cc2)S(=O)(=O)N3CCc4ccccc34 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 G12 compound treatment 0.286 0.308 0.72 0.065 0.0755 0.21 0.297 0.31715785764623 0.653387261459178 0.9149 0.9178 3083906 TimTec1_002608 Cc1ccc(C)c(/N=C/c2ccc(C#N)cc2)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 G13 compound treatment 0.163 0.185 0.43 0.167 0.178 0.49 0.0 0.0201578576462297 0.0415278609273661 0.5564 0.8501 3210945 TimTec1_002609 Oc1ccccc1c2cc(n(n2)c3ccccc3)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 G14 compound treatment -0.76 -0.738 -1.74 -0.571 -0.56 -1.54 -0.667 -0.64684214235377 -1.33258062444206 -2.6613 -0.9943 3083907 TimTec1_002610 Oc1c(Cl)cc(Cl)cc1/C=N/c2sc3CCCc3c2C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 G15 compound treatment 0.217 0.239 0.56 0.28 0.291 0.8 0.083 0.10315785764623 0.212518871850398 0.9078 0.9088 1229191 TimTec1_002611 Nc1ccc(cc1)C(=O)N2CCCCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 G16 compound treatment 0.042 0.0637 0.15 0.16 0.171 0.47 -0.061 -0.0408421423537703 -0.0841402314377537 0.3084 0.618 1298485 TimTec1_002612 C=CCC(CC=C)(NC(=O)c1ccccc1)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 G17 compound treatment 0.6 0.622 1.46 0.565 0.576 1.58 0.147 0.16715785764623 0.344367362200687 1.9562 0.8968 3210946 TimTec1_002613 CSc1ccc(/C=N/c2ccc(Nc3ccccc3)cc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 G18 compound treatment 0.115 0.137 0.32 0.217 0.228 0.63 0.171 0.19115785764623 0.393810546082046 0.7739 0.9604 3210947 TimTec1_002614 Cc1[nH]c2ccccc2c1/C=N/c3ccc(Cl)cc3C(=O)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 G19 compound treatment 0.281 0.303 0.71 0.042 0.0525 0.14 0.31 0.33015785764623 0.680168986061581 0.8871 0.8914 3083909 TimTec1_002615 COC(=O)CSc1nc(cc(c1C#N)c2ccccc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 G20 compound treatment 0.185 0.207 0.49 0.083 0.0935 0.26 0.156 0.17615785764623 0.362908556156197 0.6386 0.9692 1173404 TimTec1_002616 COc1ccc2ccccc2c1C(O)c3cccs3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 G21 compound treatment 0.929 0.951 2.24 1.815 1.83 3.62 0.977 0.99715785764623 2.05427747143101 4.5665 0.9666 3083910 TimTec1_002617 CCN(CC)c1ccc(/N=C/c2cccs2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 G22 compound treatment -0.433 -0.411 -0.97 -0.583 -0.572 -1.57 -0.5 -0.47984214235377 -0.988538469934271 -2.0376 -0.9727 3210948 TimTec1_002618 CN1C(=O)/C(=C\c2c(O)c3ccccc3n(C)c2=O)/C(=O)c4ccccc14 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 G23 mock treatment -0.179 -0.157 -0.37 0.208 0.219 0.6 0.705 0.72515785764623 1.49392138744227 0.9955 0.6026 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 G24 mock treatment -0.172 -0.15 -0.35 -0.095 -0.0845 -0.23 0.051 0.0711578576462297 0.146594626675253 -0.2535 -0.5663 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 H01 compound treatment 0.303 0.325 0.76 0.0 0.0105 0.03 -0.026 -0.0058421423537703 -0.0120355882774391 0.4507 0.5897 1619414 TimTec1_002619 Cc1cc(no1)c2c(O)c3ccccc3n(C)c2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 H02 compound treatment 1.679 1.7 3.03 0.286 0.297 0.81 0.079 0.0991578576462297 0.204278341203505 2.3352 0.7437 1650607 TimTec1_002620 CC1C(OC(=O)C2(CCCCC2)C1=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 H03 compound treatment 0.5 0.522 1.23 0.385 0.396 1.09 0.448 0.46815785764623 0.964467293379393 1.8928 0.9952 1490854 TimTec1_002621 O=COCC1OC(OC=O)C(Nc2ccccc2)C(OC=O)C1OC=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 H04 compound treatment 0.077 0.0987 0.23 0.269 0.28 0.77 0.2 0.22015785764623 0.453554393272021 0.8393 0.9106 1609235 TimTec1_002622 Fc1ccc(CSc2nc3cccnc3[nH]2)c(Cl)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 H05 compound treatment 0.583 0.605 1.42 0.773 0.784 2.15 0.444 0.46415785764623 0.9562267627325 2.6163 0.9507 3211069 TimTec1_002623 C/C(=N\N1C(=O)CC(=O)NC1=S)/c2ccc(Cl)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 H06 compound treatment 0.167 0.189 0.44 0.318 0.329 0.9 0.15 0.17015785764623 0.350547760185857 0.9798 0.9198 3083914 TimTec1_002624 CC1SC(NC1=O)c2ccc(F)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 H07 compound treatment 0.214 0.236 0.55 0.08 0.0905 0.25 0.059 0.0791578576462297 0.163075687969039 0.5579 0.8867 1308303 TimTec1_002625 CCOC(=O)c1cccc(c1)C(=O)NC2=CC(=O)CC(C)(C)C2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 H08 compound treatment 0.0 0.0217 0.05 -0.325 -0.314 -0.86 0.194 0.21415785764623 0.441193597301681 -0.2147 -0.221 3083916 TimTec1_002626 COc1ccc(cc1)C(=O)c2nocc2C(=O)c3cccs3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 H09 compound treatment -0.036 -0.0143 -0.03 0.111 0.122 0.33 -0.029 -0.0088421423537703 -0.0182159862626089 0.1628 0.4843 1428534 TimTec1_002627 O=c1oc2ccccc2cc1C3=NC(=S)NC(C3)c4ccc5OCOc5c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 H10 compound treatment -0.44 -0.418 -0.98 0.583 0.594 1.63 -0.05 -0.0298421423537703 -0.0614787721587977 0.3379 0.1773 1170391 TimTec1_002628 NC(=O)CN1C(=O)c2cccc3cccc1c23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 H11 compound treatment -0.973 -0.951 -2.24 -0.931 -0.92 -2.53 -1.364 -1.34384214235377 -2.76849308966318 -4.3507 -0.9963 3211070 TimTec1_002629 S=c1nc(/N=C/c2ccco2)cc(/N=C/c3ccco3)[nH]1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 H12 compound treatment 0.065 0.0867 0.2 0.333 0.344 0.94 -0.042 -0.0218421423537703 -0.0449977108650115 0.6367 0.6586 1704493 TimTec1_002630 Cc1cc2OC(=C(C#N)C3(C(=O)N(CC(=O)O)c4ccccc43)c2c(=O)o1)N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 H13 compound treatment 0.237 0.259 0.61 0.5 0.511 1.4 0.175 0.19515785764623 0.402051076728939 1.3934 0.8813 1554929 TimTec1_002631 O=C(Oc1cccnc1)c2cc3ccccc3o2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 H14 compound treatment 0.133 0.155 0.36 -0.069 -0.0585 -0.16 0.083 0.10315785764623 0.212518871850398 0.24 0.5323 1212825 TimTec1_002632 Cc1[nH]c2ccccc2c1CCN3C(=O)CCC3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 H15 compound treatment 0.417 0.439 1.03 0.538 0.549 1.51 0.138 0.15815785764623 0.325826168245178 1.6541 0.8915 1243289 TimTec1_002633 COC(=O)C1=C(C)N(C(=O)C1)c2ccc(cc2)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 H16 compound treatment 0.423 0.445 1.05 0.192 0.203 0.56 0.069 0.0891578576462297 0.183677014586272 1.0313 0.8601 1495691 TimTec1_002634 CC(O)(C#CCN1CCCCC1)C2CC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 H17 compound treatment -0.087 -0.0653 -0.15 0.043 0.0535 0.15 0.148 0.16815785764623 0.346427494862411 0.1962 0.4826 1405861 TimTec1_002635 CCN(CC)C(=O)CSc1nc2CCCCc2cc1C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 H18 compound treatment -0.625 -0.603 -1.42 -0.545 -0.534 -1.47 -0.294 -0.27384214235377 -0.564151141619277 -1.993 -0.9406 3083985 TimTec1_002636 CCc1c(C)nc(N)nc1S 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 H19 compound treatment 0.125 0.147 0.34 -0.111 -0.1 -0.28 -0.219 -0.19884214235377 -0.409641191990031 -0.1967 -0.3264 1285150 TimTec1_002637 CC1(O)NC(=O)C2(C#N)C(C#N)(C#N)C21c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 H20 compound treatment 0.385 0.407 0.96 0.28 0.291 0.8 0.5 0.52015785764623 1.071594191789 1.6319 0.993 1677097 TimTec1_002638 Cc1nc(C(=O)N)c(N)n1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 H21 compound treatment 0.192 0.214 0.5 0.462 0.473 1.3 0.121 0.14115785764623 0.290803912995882 1.2077 0.8491 1163471 TimTec1_002639 COC(=O)c1ccc(NC(=O)CSc2nccn2C)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 H22 compound treatment 0.077 0.0987 0.23 -0.074 -0.0635 -0.17 -0.059 -0.0388421423537703 -0.0800199661143071 -0.0129 -0.0428 3083989 TimTec1_002640 Cc1cc(C)n(CNc2nccs2)n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 H23 mock treatment 0.081 0.103 0.24 -0.069 -0.0585 -0.16 0.273 0.29315785764623 0.60394407757782 0.3954 0.5901 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 H24 mock treatment -0.024 -0.00235 -0.01 -0.027 -0.0165 -0.05 0.021 0.0411578576462297 0.0847906468235548 0.0197 0.2043 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 I01 compound treatment 0.39 0.412 0.97 0.182 0.193 0.53 0.0 0.0201578576462297 0.0415278609273661 0.8885 0.8046 1611631 TimTec1_002641 O=C(Nc1ccccc1)Nc2cccnc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 I02 compound treatment 0.107 0.129 0.3 0.042 0.0525 0.14 0.379 0.39915785764623 0.822318139720487 0.7329 0.8252 1685279 TimTec1_002642 COc1ccc(cc1I)C(=O)Nc2ccc(Oc3ccccc3)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 I03 compound treatment 0.042 0.0637 0.15 0.0 0.0105 0.03 0.25 0.27015785764623 0.556561026358185 0.4245 0.7356 1725903 TimTec1_002643 CCOC(=O)C(C)Oc1ccc2oc(=O)cc(C)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 I04 compound treatment 0.16 0.182 0.43 -0.048 -0.0375 -0.1 0.217 0.23715785764623 0.488576648521317 0.4694 0.7142 1725678 TimTec1_002644 Cc1ccc(NC(=O)COc2ccc3ccccc3c2Br)cc1F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 I05 compound treatment 0.083 0.105 0.25 0.048 0.0585 0.16 0.448 0.46815785764623 0.964467293379393 0.7919 0.7853 3083992 TimTec1_002645 CN(C)c1ccc(/C=N/N2C(=O)CNC2=O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 I06 compound treatment 0.318 0.34 0.8 0.333 0.344 0.94 0.1 0.12015785764623 0.247541127099694 1.1492 0.9112 3211071 TimTec1_002646 CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)C(O)C(O)C(=O)O[C@H]2C[C@H](C)CC[C@H]2C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 I07 compound treatment 0.077 0.0987 0.23 0.048 0.0585 0.16 -0.154 -0.13384214235377 -0.275732568978018 0.0677 0.1715 1159008 TimTec1_002647 O=C(CSc1ncnc2[nH]cnc12)NCCc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 I08 compound treatment -0.333 -0.311 -0.73 -0.182 -0.171 -0.47 -0.226 -0.20584214235377 -0.424062120622094 -0.9397 -0.9701 3211072 TimTec1_002648 Cc1ccc(/N=C/c2ccc(Br)s2)c(C)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 I09 compound treatment 0.5 0.522 1.23 0.136 0.147 0.4 0.276 0.29615785764623 0.61012447556299 1.2932 0.9054 1275751 TimTec1_002649 Cc1cccc(c1)N(CC(=O)Nc2ccc3c(c2)oc4ccccc43)S(=O)(=O)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 I10 compound treatment 0.091 0.113 0.27 0.19 0.201 0.55 0.419 0.43915785764623 0.904723446189418 0.9935 0.9098 3083996 TimTec1_002650 COc1ccc(/N=C/c2ccc3ccccc3c2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 I11 compound treatment 0.455 0.477 1.12 0.619 0.63 1.73 0.625 0.64515785764623 1.32911077450441 2.4135 0.984 3211073 TimTec1_002651 CC(=O)Nc1ccc(cc1)c2csc(Nc3ccccc3C)n2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 I12 compound treatment -0.24 -0.218 -0.51 -0.304 -0.293 -0.81 -0.771 -0.75084214235377 -1.54683442126128 -1.6552 -0.9102 3083998 TimTec1_002652 Cc1cccc(/C=N/c2cccc(O)c2)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 I13 compound treatment -0.163 -0.141 -0.33 0.043 0.0535 0.15 0.0 0.0201578576462297 0.0415278609273661 -0.0831 -0.2269 3083999 TimTec1_002653 O=c1n(OCc2ccccc2)c(SCc3ccccc3)nc4ccccc14 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 I14 compound treatment 0.259 0.281 0.66 -0.043 -0.0325 -0.09 0.036 0.0561578576462297 0.115692636749404 0.3965 0.5864 3211074 TimTec1_002654 Cc1ccc(/C=N/c2ccc(Oc3ccccc3)cc2)s1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 I15 compound treatment 0.478 0.5 1.18 0.227 0.238 0.65 0.24 0.26015785764623 0.535959699740952 1.3649 0.943 3211075 TimTec1_002655 O=C(Nc1ccccc1)Nc2ccc(cc2)C(=O)N3CCCCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 I16 compound treatment 0.077 0.0987 0.23 0.136 0.147 0.4 0.292 0.31215785764623 0.643086598150562 0.7378 0.9298 1270363 TimTec1_002656 Cc1ccc(cc1)S(=O)(=O)NC(CC=C)(CC=C)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 I17 compound treatment -0.4 -0.378 -0.89 -0.143 -0.132 -0.36 0.613 0.63315785764623 1.30438918256373 0.0291 0.018 3211076 TimTec1_002657 N#Cc1ccc(/C=N/c2cccc3c(\N=C\c4ccc(C#N)cc4)cccc23)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 I18 compound treatment -0.19 -0.168 -0.4 -0.095 -0.0845 -0.23 0.267 0.28715785764623 0.59158328160748 -0.0211 -0.0281 3084003 TimTec1_002658 NC(=O)c1ccccc1/N=C/c2ccc(O)c(O)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 I19 compound treatment -0.111 -0.0893 -0.21 -0.048 -0.0375 -0.1 -0.037 -0.0168421423537703 -0.0346970475563951 -0.2008 -0.8487 3211077 TimTec1_002659 Oc1ccc(Br)cc1/C=N/Cc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 I20 compound treatment -0.24 -0.218 -0.51 -0.13 -0.119 -0.33 -0.161 -0.14084214235377 -0.290153497610081 -0.6536 -0.9681 1542526 TimTec1_002660 COc1cc(CNc2ccccc2)cc(OC)c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 I21 compound treatment -0.043 -0.0213 -0.05 0.0 0.0105 0.03 -0.133 -0.11284214235377 -0.232469783081829 -0.1465 -0.6114 3211078 TimTec1_002661 N#Cc1cccc(/N=C/c2ccc3OCOc3c2)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 I22 compound treatment -0.238 -0.216 -0.51 -0.048 -0.0375 -0.1 -0.133 -0.11284214235377 -0.232469783081829 -0.4875 -0.8569 1646643 TimTec1_002662 CCn1c(=O)c(C(C)Nc2ccco2)c(O)c3ccccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 I23 mock treatment -0.083 -0.0613 -0.14 -0.095 -0.0845 -0.23 -0.034 -0.0138421423537703 -0.0285166495712253 -0.2338 -0.8508 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 I24 mock treatment 0.833 0.855 2.01 -0.136 -0.125 -0.34 0.056 0.0761578576462297 0.156895289983869 1.0523 0.5144 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 J01 compound treatment 1.422 1.44 2.83 0.318 0.329 0.9 0.577 0.59715785764623 1.2302244067417 2.864 0.8914 1132674 TimTec1_002663 CCC1=CC(=NC(C)CN1)c2c(O)c3ccccc3n(C)c2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 J02 compound treatment 0.08 0.102 0.24 0.423 0.434 1.19 0.226 0.24615785764623 0.507117842476826 1.1186 0.8496 3084072 TimTec1_002664 OC(=O)c1ccc2nsnc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 J03 compound treatment 0.24 0.262 0.62 0.571 0.582 1.6 0.375 0.39515785764623 0.814077609073594 1.748 0.9219 1532331 TimTec1_002665 Fc1ccc(cc1)N2C(=S)N=C(CC23C(=O)Nc4ccccc43)c5ccc(F)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 J04 compound treatment 0.185 0.207 0.49 0.333 0.344 0.94 0.103 0.12315785764623 0.253721525084863 0.9722 0.8905 3084075 TimTec1_002666 FC(F)(F)c1ccc2n(Cc3ccccc3)c(=O)c(=O)[nH]c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 J05 compound treatment 0.083 0.105 0.25 0.333 0.344 0.94 0.242 0.26215785764623 0.540079965064398 0.999 0.8959 1654151 TimTec1_002667 O=c1ccn(CN2CCCCC2)c(=O)n1CN3CCCCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 J06 compound treatment 0.091 0.113 0.27 -0.409 -0.398 -1.09 -0.259 -0.23884214235377 -0.492046498458962 -0.7632 -0.6209 1571522 TimTec1_002668 CN1NC2(CCCCC2)N(C1=S)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 J07 compound treatment -0.143 -0.121 -0.29 -0.05 -0.0395 -0.11 -0.194 -0.17384214235377 -0.358137875446949 -0.4342 -0.9225 3211079 TimTec1_002669 Oc1ccccc1/C=N/c2cc(ccc2O)S(=O)(=O)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 J08 compound treatment 0.182 0.204 0.48 0.286 0.297 0.81 0.237 0.25715785764623 0.529779301755782 1.0529 0.9717 1488051 TimTec1_002670 CC1CN(CCc2ccccc2)CCC1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 J09 compound treatment 0.174 0.196 0.46 0.174 0.185 0.51 0.0 0.0201578576462297 0.0415278609273661 0.5825 0.849 3211080 TimTec1_002671 C/C(=N\Cc1ccccn1)/c2c(O)c3ccccc3n(c4ccccc4)c2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 J10 compound treatment 0.065 0.0867 0.2 0.348 0.359 0.99 0.462 0.48215785764623 0.993309150643519 1.26 0.8912 3084079 TimTec1_002672 OCCNC(=O)C1=NN=CC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 J11 compound treatment 0.0 0.0217 0.05 0.182 0.193 0.53 -0.054 -0.0338421423537703 -0.0697193028056908 0.2946 0.5496 1667994 TimTec1_002673 CC1=NN(C(=O)c2ccco2)C(O)(C1)c3ccncc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 J12 compound treatment 0.143 0.165 0.39 0.045 0.0555 0.15 0.1 0.12015785764623 0.247541127099694 0.4547 0.9387 3211081 TimTec1_002674 OC(=O)CCCNC1=NC2(CCCC2)Cc3ccccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 J13 compound treatment -0.243 -0.221 -0.52 -0.148 -0.137 -0.38 0.0 0.0201578576462297 0.0415278609273661 -0.4947 -0.7675 3209107 TimTec1_002675 NC(CCCNC(=N)N)C(=O)O.OC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@@H]12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 J14 compound treatment 0.038 0.0597 0.14 0.32 0.331 0.91 0.29 0.31015785764623 0.638966332827116 0.9743 0.8704 1608879 TimTec1_002676 NN(C(=O)C1CCCCC1)c2nc3ccccc3s2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 J15 compound treatment 0.28 0.302 0.71 0.318 0.329 0.9 0.448 0.46815785764623 0.964467293379393 1.4877 0.9921 1250350 TimTec1_002677 COc1cc(NC(=O)C)cc(OC)c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 J16 compound treatment 0.217 0.239 0.56 0.476 0.487 1.34 -0.065 -0.0448421423537703 -0.0923807620846468 1.0427 0.7176 1447389 TimTec1_002678 Cn1cnc2n(Cc3ccccc3)c(=O)[nH]c(=S)c12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 J17 compound treatment -0.167 -0.145 -0.34 0.095 0.106 0.29 -0.139 -0.11884214235377 -0.244830579052169 -0.1713 -0.3354 1466505 TimTec1_002679 COCc1cc(O)n2c3ccccc3nc2c1C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 J18 compound treatment 0.091 0.113 0.27 0.318 0.329 0.9 0.154 0.17415785764623 0.35878829083275 0.8814 0.8753 1156263 TimTec1_002680 COC(=O)CC1(O)N(C(=CC1=O)c2ccc(C)cc2)c3ccccc3OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 J19 compound treatment 0.375 0.397 0.93 0.455 0.466 1.28 0.088 0.10815785764623 0.222819535159014 1.4059 0.8793 1548500 TimTec1_002681 CC1(C)CCCC(C)(C)N1OC(=O)c2ccc(N)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 J20 compound treatment 0.609 0.631 1.48 0.6 0.611 1.68 0.25 0.27015785764623 0.556561026358185 2.1465 0.9302 3084081 TimTec1_002682 OC1(NN=C2C=Cc3ccccc3N21)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 J21 compound treatment 0.348 0.37 0.87 0.16 0.171 0.47 0.113 0.13315785764623 0.274322851702096 0.931 0.9081 1276203 TimTec1_002683 CNC(C)c1ccc2OCCOc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 J22 compound treatment 0.0 0.0217 0.05 0.269 0.28 0.77 0.054 0.0741578576462297 0.152775024660423 0.5611 0.7149 3084083 TimTec1_002684 C(N1CCNCC1)c2cccs2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 J23 mock treatment 0.043 0.0647 0.15 -0.045 -0.0345 -0.09 -0.158 -0.13784214235377 -0.283973099624911 -0.1308 -0.3896 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 J24 mock treatment 0.0 0.0217 0.05 0.0 0.0105 0.03 0.024 0.0441578576462297 0.0909710448087246 0.0987 0.9117 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 K01 compound treatment 0.098 0.12 0.28 0.12 0.131 0.36 0.011 0.0311578576462297 0.0641893202063221 0.4067 0.8832 3209108 TimTec1_002685 COc1ccc(cc1)C(=O)CSc2nc3cc(C)ccc3cc2C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 K02 compound treatment 0.84 0.862 2.03 0.182 0.193 0.53 0.929 0.94915785764623 1.95539110366829 2.6047 0.9089 3084085 TimTec1_002686 CCOc1ccc(/C=N/c2ccccc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 K03 compound treatment 0.13 0.152 0.36 0.13 0.141 0.39 -0.083 -0.0628421423537703 -0.129463149995666 0.3542 0.6541 1247383 TimTec1_002687 O=C(CSc1nc2cccnc2[nH]1)NC3CCCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 K04 compound treatment 0.0 0.0217 0.05 0.0 0.0105 0.03 0.031 0.0511578576462297 0.105391973440788 0.107 0.8872 3084087 TimTec1_002688 COc1cccc(/N=C/c2ccc(O)cc2)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 K05 compound treatment 0.04 0.0617 0.15 0.24 0.251 0.69 0.03 0.0501578576462297 0.103331840779064 0.5409 0.7606 3209109 TimTec1_002689 O=C1CNC(=O)N1/N=C/c2cccc3ccccc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 K06 compound treatment 0.185 0.207 0.49 0.545 0.556 1.53 0.367 0.38715785764623 0.797596547779808 1.6225 0.9066 1409322 TimTec1_002690 OCc1ccccc1CNCc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 K07 compound treatment -0.032 -0.0103 -0.02 0.19 0.201 0.55 0.353 0.37315785764623 0.768754690515682 0.7479 0.7905 3209110 TimTec1_002691 CCOC(=O)Cc1c(C)[nH]c2c(c(C)nn2c1=O)c3ccc(Cl)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 K08 compound treatment 0.708 0.73 1.72 0.24 0.251 0.69 0.323 0.34315785764623 0.706950710663984 1.7966 0.9074 3084090 TimTec1_002692 Cc1ccc(/N=C/c2c[nH]c3ccccc23)c(C)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 K09 compound treatment 0.143 0.165 0.39 -0.444 -0.433 -1.19 -0.41 -0.38984214235377 -0.803126530379176 -0.9277 -0.6235 1411633 TimTec1_002693 CC(NC(=O)c1cc(oc1C)c2ccccc2)C3(CC4CC5CC(C4)C3)C5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 K10 compound treatment -0.043 -0.0213 -0.05 -0.154 -0.143 -0.39 -0.026 -0.0058421423537703 -0.0120355882774391 -0.2635 -0.6629 3084091 TimTec1_002694 NC(=O)c1ccccc1/N=C/c2ccc3ccccc3c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 K11 compound treatment 0.419 0.441 1.04 0.174 0.185 0.51 0.256 0.27615785764623 0.568921822328524 1.2197 0.948 3209111 TimTec1_002695 Cc1ccc(cc1)S(=O)(=O)NC(=O)Nc2cccc(c2)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 K12 compound treatment 0.121 0.143 0.34 0.075 0.0855 0.24 0.308 0.32815785764623 0.676048720738135 0.7198 0.9105 3084157 TimTec1_002696 Cc1cc(C)cc(/N=C/c2cccc(OCc3ccccc3)c2)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 K13 compound treatment 0.74 0.762 1.79 0.483 0.494 1.36 0.423 0.44315785764623 0.912963976836311 2.3445 0.9666 3084159 TimTec1_002697 COC(=O)CNC(=O)c1cc[nH]n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 K14 compound treatment 0.0 0.0217 0.05 -0.125 -0.114 -0.31 -0.045 -0.0248421423537703 -0.0511781088501813 -0.1817 -0.5631 1444507 TimTec1_002698 Cc1ccc(s1)C2N(CCN2c3ccccc3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 K15 compound treatment 0.348 0.37 0.87 0.435 0.446 1.22 0.27 0.29015785764623 0.59776367959265 1.554 0.9615 3084162 TimTec1_002699 FC(F)(F)Oc1ccc(/N=C/c2ccc(Br)cc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 K16 compound treatment -0.208 -0.186 -0.44 -0.333 -0.322 -0.89 -0.158 -0.13784214235377 -0.283973099624911 -0.9286 -0.9028 1914768 TimTec1_002700 C(=N/c1cccc2c(\N=C\c3ccco3)cccc12)\c4ccco4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 K17 compound treatment 0.462 0.484 1.14 0.636 0.647 1.78 0.152 0.17215785764623 0.354668025509304 1.8873 0.8822 3209112 TimTec1_002701 Cc1ccc2nc(sc2c1)c3ccc(NC(=O)Nc4ccccc4)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 K18 compound treatment 0.519 0.541 1.27 0.25 0.261 0.72 0.621 0.64115785764623 1.32087024385752 1.9102 0.9704 3209113 TimTec1_002702 Cc1ccc(/C=N/c2ccccc2OCc3ccccc3)cc1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 K19 compound treatment 0.226 0.248 0.58 0.0 0.0105 0.03 0.171 0.19115785764623 0.393810546082046 0.5805 0.8247 3084165 TimTec1_002703 N#Cc1cc2CCCc2nc1SCc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 K20 compound treatment 0.833 0.855 2.01 0.68 0.691 1.9 1.182 1.20215785764623 2.27825857736929 3.5716 0.997 1504412 TimTec1_002704 Fc1ccc(CN2CCN(Cc3ccccc3)CC2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 K21 compound treatment 0.29 0.312 0.73 0.04 0.0505 0.14 -0.167 -0.14684214235377 -0.302514293580421 0.3288 0.4084 3084167 TimTec1_002705 CCOc1ccccc1/C=N/c2ccc(Br)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 K22 compound treatment 0.231 0.253 0.59 -0.071 -0.0605 -0.17 0.206 0.22615785764623 0.465915189242361 0.5162 0.6676 3209114 TimTec1_002706 COc1cccc(c1)C(=O)N2N=C(O)C=CC2=C(C#N)C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 K23 mock treatment 0.172 0.194 0.46 0.0 0.0105 0.03 -0.049 -0.0288421423537703 -0.0594186394970744 0.2454 0.5332 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 K24 mock treatment -0.139 -0.117 -0.28 0.192 0.203 0.56 0.105 0.12515785764623 0.25784179040831 0.3108 0.4621 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 L01 compound treatment -0.028 -0.00635 -0.01 -0.032 -0.0215 -0.06 -0.176 -0.15584214235377 -0.32105548753593 -0.228 -0.6978 1454168 TimTec1_002707 COc1cc(OC)nc(n1)C(=O)c2ccc(Cl)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 L02 compound treatment 0.339 0.361 0.85 0.194 0.205 0.56 0.286 0.30615785764623 0.630725802180222 1.1785 0.9843 1013845 TimTec1_002708 OC(=O)C1CCN(CC1)C(=O)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 L03 compound treatment 0.267 0.289 0.68 0.414 0.425 1.17 0.206 0.22615785764623 0.465915189242361 1.3345 0.9346 3084171 TimTec1_002709 SC1=N(/N=C/2\C(=O)Nc3ccccc23)C(=O)C4C=CC=CC4=N1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 L04 compound treatment -0.038 -0.0163 -0.04 -0.037 -0.0265 -0.07 -0.036 -0.0158421423537703 -0.0326369148946718 -0.083 -0.9383 1202182 TimTec1_002710 NC1=C(C#N)C(=C(C#N)C#N)C(O1)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 L05 compound treatment 0.357 0.379 0.89 0.478 0.489 1.34 0.364 0.38415785764623 0.791416149794638 1.7462 0.9729 1265429 TimTec1_002711 CC1(C)CC(=O)C(C(C2C(=O)CC(C)(C)CC2=O)c3ccc(F)cc3O)C(=O)C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 L06 compound treatment 0.042 0.0637 0.15 0.048 0.0585 0.16 -0.094 -0.0738421423537703 -0.152124609274622 0.0915 0.3423 3084174 TimTec1_002712 COc1ccc(cc1OC)/C(=N/O)/c2nccc3cc(OC)c(OC)cc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 L07 compound treatment -0.36 -0.338 -0.8 -0.2 -0.189 -0.52 -0.5 -0.47984214235377 -0.988538469934271 -1.3308 -0.9702 1260243 TimTec1_002713 S=c1nc(c2ccco2)c3c(=S)[nH]c(=S)[nH]c3[nH]1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 L08 compound treatment -0.08 -0.0583 -0.14 0.222 0.233 0.64 -0.067 -0.0468421423537703 -0.0965010274080934 0.234 0.3541 1599464 TimTec1_002714 CC1CN(CCC1=O)C2CC(C)(C)NC(C)(C)C2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 L09 compound treatment 0.148 0.17 0.4 0.179 0.19 0.52 0.0 0.0201578576462297 0.0415278609273661 0.5551 0.8443 1384770 TimTec1_002715 CN(C)c1ccc(cc1)C2OCCO2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 L10 compound treatment 0.036 0.0577 0.14 0.192 0.203 0.56 0.057 0.0771578576462297 0.158955422645593 0.4914 0.8266 1608667 TimTec1_002716 NC(=O)CNC(=O)c1ccc2ccccc2n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 L11 compound treatment -0.621 -0.599 -1.41 -0.415 -0.404 -1.11 -0.25 -0.22984214235377 -0.473505304503453 -1.729 -0.9313 3209115 TimTec1_002717 COC(=O)CNS(=O)(=O)Nc1ccc(cc1)c2nc3ccc(C)cc3s2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 L12 compound treatment 0.295 0.317 0.74 0.5 0.511 1.4 0.469 0.48915785764623 1.00773007927558 1.8218 0.9685 1678540 TimTec1_002718 Clc1ccc2n(CCC(=O)n3c(=O)oc4cc(Cl)ccc34)c(=O)oc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 L13 compound treatment -0.645 -0.623 -1.47 -0.139 -0.128 -0.35 -0.187 -0.16684214235377 -0.343716946814886 -1.2489 -0.8073 1920767 TimTec1_002719 Cc1cc(c2ccco2)n(n1)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 L14 compound treatment -0.03 -0.00835 -0.02 0.226 0.237 0.65 0.152 0.17215785764623 0.354668025509304 0.5687 0.7678 3084178 TimTec1_002720 CCOC(=O)Cc1nnn[nH]1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 L15 compound treatment -0.067 -0.0453 -0.11 0.207 0.218 0.6 -0.275 -0.25484214235377 -0.525008621046535 -0.0196 -0.0244 3209116 TimTec1_002721 Brc1ccc(cc1)C(=S)N2CCCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 L16 compound treatment 0.185 0.207 0.49 -0.033 -0.0225 -0.06 0.103 0.12315785764623 0.253721525084863 0.3915 0.7095 1354769 TimTec1_002722 CC(C)COC(=O)NCc1ccc2OCOc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 L17 compound treatment -0.043 -0.0213 -0.05 0.091 0.102 0.28 0.094 0.11415785764623 0.235180331129354 0.2679 0.7272 3209117 TimTec1_002723 Cc1ccc(cc1)[C@H]2[C@@H](C#N)[C@H](C#N)N3CCCN23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 L18 compound treatment 0.042 0.0637 0.15 0.136 0.147 0.4 0.0 0.0201578576462297 0.0415278609273661 0.3429 0.7945 71735 TimTec1_002724 COc1ccc(CC2NCCc3cc(OC)c(OC)cc23)cc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 L19 compound treatment -0.458 -0.436 -1.03 0.087 0.0975 0.27 -0.259 -0.23884214235377 -0.492046498458962 -0.722 -0.6174 3084252 TimTec1_002725 CC1(C)OC(=O)N(C1=C)c2ccc(Cl)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 L20 compound treatment -0.04 -0.0183 -0.04 -0.138 -0.127 -0.35 0.034 0.0541578576462297 0.111572371425957 -0.1627 -0.4396 3084253 TimTec1_002726 CC(=O)N1C2CC(C=C2)C1(C(F)(F)F)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 L21 compound treatment 0.643 0.665 1.56 0.138 0.149 0.41 0.258 0.27815785764623 0.573042087651971 1.4692 0.8569 1279868 TimTec1_002727 CCc1ccc(cc1)S(=O)(=O)N2CCC(CC2)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 L22 compound treatment 0.138 0.16 0.38 0.769 0.78 2.14 -0.158 -0.13784214235377 -0.283973099624911 1.2896 0.588 1355496 TimTec1_002728 Cc1ccc(CSCC(=O)Nc2ccccc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 L23 mock treatment 0.133 0.155 0.36 -0.038 -0.0275 -0.08 -0.355 -0.33484214235377 -0.689819233984396 -0.2318 -0.2958 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 L24 mock treatment 0.235 0.257 0.6 0.067 0.0775 0.21 -0.102 -0.0818421423537703 -0.168605670568408 0.3743 0.5653 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 M01 compound treatment 0.053 0.0747 0.18 0.043 0.0535 0.15 -0.1 -0.0798421423537703 -0.164485405244961 0.0914 0.324 1520938 TimTec1_002729 Cn1c2ccccc2c3nn(c4ccccc4)c(=O)cc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 M02 compound treatment 0.36 0.382 0.9 0.174 0.185 0.51 0.276 0.29615785764623 0.61012447556299 1.1634 0.971 3209118 TimTec1_002730 NS(=O)(=O)c1ccc(/N=C/c2c3ccccc3cc4ccccc24)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 M03 compound treatment -0.12 -0.0983 -0.23 0.13 0.141 0.39 0.241 0.26115785764623 0.538019832402675 0.4 0.5702 3084256 TimTec1_002731 CC(C)(C)c1ccc(OCCNC(=O)c2cccc(Br)c2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 M04 compound treatment 0.111 0.133 0.31 -0.042 -0.0315 -0.09 0.12 0.14015785764623 0.288743780334159 0.297 0.6845 3209119 TimTec1_002732 O=C(Nc1cccc(C#N)c1)/C=C/c2cccc3ccccc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 M05 compound treatment 0.04 0.0617 0.15 -0.19 -0.179 -0.49 -0.143 -0.12284214235377 -0.253071109699062 -0.3471 -0.6058 3084258 TimTec1_002733 Cc1ccc(cc1)N2C(SCC2=O)/C=C/c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 M06 compound treatment -0.042 -0.0203 -0.05 0.048 0.0585 0.16 0.346 0.36615785764623 0.754333761883619 0.5008 0.648 3209120 TimTec1_002734 C=CCC1(CC=C)CCCCN1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 M07 compound treatment -0.12 -0.0983 -0.23 -0.143 -0.132 -0.36 -0.074 -0.0538421423537703 -0.110921956040156 -0.4077 -0.9157 3209121 TimTec1_002735 Cc1nc(NCc2ccco2)c3cc(sc3n1)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 M08 compound treatment 0.087 0.109 0.26 0.12 0.131 0.36 0.0 0.0201578576462297 0.0415278609273661 0.3786 0.8559 3084261 TimTec1_002736 Ic1ccc(/N=C/c2ccc(C#N)cc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 M09 compound treatment -0.04 -0.0183 -0.04 0.25 0.261 0.72 -0.171 -0.15084214235377 -0.310754824227314 0.209 0.2674 3209238 TimTec1_002737 COc1ccc(OC)c(/C=c/2\sc3nnc(c4ccccc4Cl)n3c2=O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 M10 compound treatment 0.261 0.283 0.66 0.227 0.238 0.65 0.226 0.24615785764623 0.507117842476826 1.0535 0.9931 3084262 TimTec1_002738 COc1ccc(/N=C/c2ccccc2OCc3ccccc3)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 M11 compound treatment 0.292 0.314 0.74 0.45 0.461 1.27 0.548 0.56815785764623 1.17048055955172 1.8324 0.9772 3209239 TimTec1_002739 C/C(=N/CCO)/c1c([nH]n(c2nc3ccccc3s2)c1=O)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 M12 compound treatment -0.917 -0.895 -2.11 -0.864 -0.853 -2.35 -1.41 -1.38984214235377 -2.86325919210245 -4.2231 -0.9917 3084263 TimTec1_002740 Cc1ccccc1/C=N/c2ccccc2C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 M13 compound treatment 0.234 0.256 0.6 0.208 0.219 0.6 -0.156 -0.13584214235377 -0.279852834301465 0.5324 0.595 3209240 TimTec1_002741 COC(=O)N(C)c1ccccc1C(=O)N2CCOCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 M14 compound treatment 0.286 0.308 0.72 0.32 0.331 0.91 0.441 0.46115785764623 0.95004636474733 1.4907 0.9935 3084265 TimTec1_002742 CCCOC(=O)c1ccc(/N=C/c2ccc(C)s2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 M15 compound treatment 0.25 0.272 0.64 0.261 0.272 0.75 0.182 0.20215785764623 0.416472005361002 1.0402 0.9748 1321825 TimTec1_002743 CC(Oc1ccc(Cl)cc1Cl)C(=O)NN2C(=O)c3ccccc3C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 M16 compound treatment 0.5 0.522 1.23 0.227 0.238 0.65 0.061 0.0811578576462297 0.167195953292486 1.1819 0.8442 3084267 TimTec1_002744 COc1cc(/C=N/c2ccc(cc2)C(=O)c3ccccc3)cc(OC)c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 M17 compound treatment -0.083 -0.0613 -0.14 0.0 0.0105 0.03 -0.028 -0.0078421423537703 -0.0161558536008856 -0.0759 -0.5127 1712191 TimTec1_002745 Cc1ccc(cc1I)C(=O)Nc2ccc(Oc3ccccc3)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 M18 compound treatment 0.182 0.204 0.48 0.5 0.511 1.4 0.387 0.40715785764623 0.838799201014273 1.5708 0.9222 3209241 TimTec1_002746 CCCC(=O)c1ccc(/N=C/c2ccc(Cl)cc2Cl)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 M19 compound treatment 0.227 0.249 0.58 -0.15 -0.139 -0.38 -0.219 -0.19884214235377 -0.409641191990031 -0.12 -0.1481 3084269 TimTec1_002747 Brc1ccc(/C=N/c2ccccc2C#N)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 M20 compound treatment 0.417 0.439 1.03 0.0 0.0105 0.03 -0.094 -0.0738421423537703 -0.152124609274622 0.5247 0.5028 1423653 TimTec1_002748 COc1ccc(NC(=O)c2ccc(Cn3cc(Cl)cn3)cc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 M21 compound treatment -0.458 -0.436 -1.03 -0.381 -0.37 -1.02 -0.321 -0.30084214235377 -0.619774723485805 -1.5382 -0.9779 3084271 TimTec1_002749 Cc1nn(C(=S)N)c(O)c1C(C(C#N)C#N)c2cccc(Cl)c2Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 M22 compound treatment 0.088 0.11 0.26 0.095 0.106 0.29 0.103 0.12315785764623 0.253721525084863 0.4629 0.9982 3209242 TimTec1_002750 NC(=O)Oc1ccc(I)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 M23 mock treatment -0.043 -0.0213 -0.05 0.0 0.0105 0.03 -0.257 -0.23684214235377 -0.487926233135515 -0.294 -0.5983 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 M24 mock treatment -0.091 -0.0693 -0.16 -0.13 -0.119 -0.33 -0.333 -0.31284214235377 -0.644496315426484 -0.6558 -0.8845 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 N01 compound treatment 0.205 0.227 0.53 0.083 0.0935 0.26 -0.033 -0.0128421423537703 -0.026456516909502 0.441 0.7442 3083254 TimTec1_002751 Cc1cc2nnc(c3cccc4OCOc43)n2c5ccccc15 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 N02 compound treatment 0.185 0.207 0.49 0.36 0.371 1.02 0.531 0.55115785764623 1.13545830430242 1.5241 0.9521 3083257 TimTec1_002752 C/C=C\1/C(C)C(C(=C(N)N1c2ccc(cc2)C(=O)N)C#N)(C(F)(F)F)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 N03 compound treatment 0.154 0.176 0.41 0.043 0.0535 0.15 -0.194 -0.17384214235377 -0.358137875446949 0.1167 0.2062 1231981 TimTec1_002753 Cc1ccc(cc1)C(=O)Cc2nc3ncccc3[nH]c2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 N04 compound treatment 0.423 0.445 1.05 0.773 0.784 2.15 0.207 0.22715785764623 0.467975321904084 2.1171 0.8681 1274147 TimTec1_002754 Sc1nc(CCN2C(=O)c3ccccc3C2=O)n[nH]1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 N05 compound treatment 0.2 0.222 0.52 0.19 0.201 0.55 -0.184 -0.16384214235377 -0.337536548829716 0.4243 0.511 3083260 TimTec1_002755 CC(=S)N1CCN(CC1)C(=S)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 N06 compound treatment 0.333 0.355 0.83 0.174 0.185 0.51 -0.077 -0.0568421423537703 -0.117102354025326 0.7068 0.7188 1517166 TimTec1_002756 Cc1ccccc1N2C(=O)c3ccccc3NC2(C)CC(=O)NCc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 N07 compound treatment -1.0 -0.978 -2.3 -0.227 -0.216 -0.59 -0.448 -0.42784214235377 -0.881411571524661 -2.1811 -0.8603 1118059 TimTec1_002757 Nn1c(=O)c(Cc2ccco2)n[nH]c1=S 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 N08 compound treatment 0.522 0.544 1.28 0.24 0.251 0.69 0.184 0.20415785764623 0.420592270684449 1.3787 0.9118 1361841 TimTec1_002758 CCOC(=O)C1=C(NC(=S)C(CC=C)(C#N)C1c2cccnc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 N09 compound treatment 0.083 0.105 0.25 0.208 0.219 0.6 -0.119 -0.0988421423537703 -0.203627925817704 0.3713 0.5458 3083263 TimTec1_002759 COC(=O)CNc1cc(C)c(cc1OC)C(O)(C(F)(F)F)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 N10 compound treatment -0.083 -0.0613 -0.14 -0.03 -0.0195 -0.05 0.0 0.0201578576462297 0.0415278609273661 -0.0902 -0.5659 1187305 TimTec1_002760 CCCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 N11 compound treatment 0.0 0.0217 0.05 0.045 0.0555 0.15 -0.057 -0.0368421423537703 -0.0758997007908606 0.0737 0.4143 1455249 TimTec1_002761 CC(=O)Oc1ccc2occ(C(=O)c3ccc(F)cc3)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 N12 compound treatment 0.034 0.0557 0.13 0.0 0.0105 0.03 0.146 0.16615785764623 0.342307229538964 0.2899 0.7887 1149353 TimTec1_002762 COc1ccc(cc1)C(C#N)N2N=C(C)CC2(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 N13 compound treatment 0.566 0.588 1.38 0.12 0.131 0.36 -0.1 -0.0798421423537703 -0.164485405244961 0.9103 0.6332 1491757 TimTec1_002763 Clc1cccc(NC(=O)C(NC=O)c2ccccc2Cl)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 N14 compound treatment -0.038 -0.0163 -0.04 0.125 0.136 0.37 -0.058 -0.0378421423537703 -0.0779598334525839 0.1478 0.3865 3209243 TimTec1_002764 OC(=O)[C@@H]1CCCN1Cc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 N15 compound treatment 0.042 0.0637 0.15 -0.042 -0.0315 -0.09 -0.148 -0.12784214235377 -0.263371773007679 -0.1155 -0.3666 3083267 TimTec1_002765 OC(=O)CCc1nnc(S)[nH]1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 N16 compound treatment 0.038 0.0597 0.14 0.143 0.154 0.42 0.071 0.0911578576462297 0.187797279909719 0.433 0.8972 1446498 TimTec1_002766 O=C(NC1CCCCCCCCCCC1)c2nc[nH]n2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 N17 compound treatment -0.259 -0.237 -0.56 -0.12 -0.109 -0.3 -0.172 -0.15184214235377 -0.312814956889037 -0.6766 -0.9568 3209244 TimTec1_002767 COc1ccc(cc1)[C@H]2[C@@H](C#N)[C@H](C#N)N3CCCN23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 N18 compound treatment 0.0 0.0217 0.05 -0.043 -0.0325 -0.09 0.069 0.0891578576462297 0.183677014586272 0.084 0.399 1206859 TimTec1_002768 Brc1cncc(c1)C(=O)Nc2ccc(cc2)C(=O)NC3CCCCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 N19 compound treatment 0.13 0.152 0.36 -0.042 -0.0315 -0.09 0.037 0.0571578576462297 0.117752769411127 0.2241 0.5812 1560261 TimTec1_002769 COc1ccc(cc1)C2NCCc3cc(OC)c(OC)cc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 N20 compound treatment 0.6 0.622 1.46 0.037 0.0475 0.13 0.237 0.25715785764623 0.529779301755782 1.2256 0.7852 3209245 TimTec1_002770 CN(C)c1nc(NCc2ccccc2)nc(Nc3ccc(OC(F)(F)F)cc3)n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 N21 compound treatment 0.727 0.749 1.76 0.522 0.533 1.46 0.633 0.65315785764623 1.3455918357982 2.6385 0.9935 1425208 TimTec1_002771 CN(CC(=O)O)S(=O)(=O)c1ccc(Br)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 N22 compound treatment 0.3 0.322 0.76 0.455 0.466 1.28 0.848 0.86815785764623 1.7885203580687 2.208 0.9495 3209246 TimTec1_002772 Nn1c(CSCc2ccccc2)nnc1CSCc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 N23 mock treatment 0.0 0.0217 0.05 0.048 0.0585 0.16 -0.125 -0.10484214235377 -0.215988721788043 -0.0024 -0.0088 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 N24 mock treatment -0.071 -0.0493 -0.12 -0.045 -0.0345 -0.09 0.074 0.0941578576462297 0.193977677894888 -0.0097 -0.0395 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 O01 compound treatment 0.342 0.364 0.86 0.2 0.211 0.58 0.36 0.38015785764623 0.783175619147745 1.2801 0.9876 3083272 TimTec1_002773 C(Nc1nonc1c2ncon2)n3nnc4ccccc34 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 O02 compound treatment 0.083 0.105 0.25 0.346 0.357 0.98 -0.077 -0.0568421423537703 -0.117102354025326 0.6402 0.6295 3209247 TimTec1_002774 O=C(NC1CCCCC1)/C=C/c2cccc3ccccc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 O03 compound treatment 0.136 0.158 0.37 0.364 0.375 1.03 -0.024 -0.0038421423537703 -0.00791532295399254 0.8037 0.7347 3209248 TimTec1_002775 O=C(NCCc1ccccc1)c2c(/N=C/3\C(=O)Nc4ccccc34)sc5CCCCc25 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 O04 compound treatment 0.12 0.142 0.33 0.0 0.0105 0.03 -0.047 -0.0268421423537703 -0.0552983741736279 0.1772 0.5227 1468374 TimTec1_002776 OC(c1cccs1)c2ccc3OCOc3c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 O05 compound treatment 0.348 0.37 0.87 -0.444 -0.433 -1.19 0.086 0.10615785764623 0.218699269835568 -0.0593 -0.0398 3209249 TimTec1_002777 Clc1ccc(Cl)c(c1)N2C(SCC2=O)/C=C/c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 O06 compound treatment -0.037 -0.0153 -0.04 0.037 0.0475 0.13 -0.167 -0.14684214235377 -0.302514293580421 -0.1201 -0.3622 1257164 TimTec1_002778 Cc1ccc(C)c(NCc2ccccc2CO)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 O07 compound treatment 0.724 0.746 1.75 -0.042 -0.0315 -0.09 0.548 0.56815785764623 1.17048055955172 1.6386 0.7764 3083858 TimTec1_002779 Cc1nc2ccccc2nc1Sc3nnc(o3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 O08 compound treatment 0.0 0.0217 0.05 -0.25 -0.239 -0.66 -0.29 -0.26984214235377 -0.555910610972384 -0.6714 -0.7781 1918856 TimTec1_002780 Brc1ccc(/C=N/c2cccc3ccccc23)s1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 O09 compound treatment -0.433 -0.411 -0.97 -0.346 -0.335 -0.92 -0.086 -0.0658421423537703 -0.135643547980836 -1.1692 -0.8704 3209250 TimTec1_002781 COc1ccc(Br)cc1/C=C/2\C(=O)NC(=O)N(CCC3=CCCCC3)C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 O10 compound treatment 0.179 0.201 0.47 -0.077 -0.0665 -0.18 0.121 0.14115785764623 0.290803912995882 0.335 0.5739 3209251 TimTec1_002782 N#Cc1ccc(/C=N/c2cccc(C#N)c2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 O11 compound treatment 0.226 0.248 0.58 0.417 0.428 1.17 0.268 0.28815785764623 0.593643414269204 1.3574 0.943 3083924 TimTec1_002783 CCN1C(=C)c2cc(C)cc(C)c2NC1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 O12 compound treatment 0.088 0.11 0.26 -0.148 -0.137 -0.38 0.417 0.43715785764623 0.900603180865971 0.4508 0.4463 3209252 TimTec1_002784 COc1ccc2ccccc2c1/C=N/c3ccccc3C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 O13 compound treatment -0.041 -0.0193 -0.05 -0.125 -0.114 -0.31 -0.206 -0.18584214235377 -0.382859467387628 -0.4289 -0.862 1178846 TimTec1_002785 C=CCSc1nc2ccccc2c(=O)n1c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 O14 compound treatment -0.071 -0.0493 -0.12 -0.36 -0.349 -0.96 0.0 0.0201578576462297 0.0415278609273661 -0.5974 -0.6171 3209253 TimTec1_002786 Cc1ccc(/C=N/c2ccc(\N=C\c3ccc(C)s3)cc2)s1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 O15 compound treatment 0.174 0.196 0.46 0.0 0.0105 0.03 0.581 0.60115785764623 1.23846493738859 0.9975 0.7548 1364793 TimTec1_002787 CC(Oc1ccc(Cl)cc1Cl)C(=O)Nc2sc(C)c(C)c2C(=O)N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 O16 compound treatment -0.16 -0.138 -0.33 -0.167 -0.156 -0.43 -0.212 -0.19184214235377 -0.395220263357968 -0.6643 -0.9936 3209254 TimTec1_002788 Cc1c(Cc2ccccc2)sc(/N=C/c3ccc(Cl)cc3)c1C(=O)N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 O17 compound treatment -0.038 -0.0163 -0.04 0.087 0.0975 0.27 0.037 0.0571578576462297 0.117752769411127 0.2005 0.6791 1685792 TimTec1_002789 COc1ccc2c(Cl)c(sc2c1)C(=O)N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 O18 compound treatment 0.043 0.0647 0.15 0.167 0.178 0.49 0.074 0.0941578576462297 0.193977677894888 0.4815 0.8809 1138448 TimTec1_002790 O=C(CSc1nc2CCCCc2cc1C#N)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 O19 compound treatment 0.036 0.0577 0.14 0.042 0.0525 0.14 0.034 0.0541578576462297 0.111572371425957 0.2261 0.9944 3083928 TimTec1_002791 CSc1ccc(/C=N/c2ccc(C)c(C)c2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 O20 compound treatment -0.091 -0.0693 -0.16 -0.091 -0.0805 -0.22 -0.065 -0.0448421423537703 -0.0923807620846468 -0.2752 -0.9493 1253093 TimTec1_002792 CCOc1cccc(=O)c2c(C)n(c(C)c12)c3ccc(OC)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 O21 compound treatment -0.348 -0.326 -0.77 -0.286 -0.275 -0.76 -0.231 -0.21084214235377 -0.43436278393071 -1.131 -0.9731 3083930 TimTec1_002793 Cc1ccc(/C=N/c2ccc3ccccc3c2)o1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 O22 compound treatment 0.286 0.308 0.72 0.304 0.315 0.86 0.194 0.21415785764623 0.441193597301681 1.1716 0.9678 3209255 TimTec1_002794 C/C(=N/Cc1nnc(C)s1)/c2cc3c(=O)n(C)c4ccccc4c3oc2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 O23 mock treatment -0.042 -0.0203 -0.05 -0.091 -0.0805 -0.22 0.105 0.12515785764623 0.25784179040831 -0.0064 -0.0187 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 O24 mock treatment 0.037 0.0587 0.14 0.0 0.0105 0.03 0.049 0.0691578576462297 0.142474361351806 0.1786 0.8913 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 P01 compound treatment 0.419 0.441 1.04 0.75 0.761 2.09 0.224 0.24415785764623 0.50299757715338 2.0954 0.8781 3083932 TimTec1_002795 CC1=CC(=O)N(C1=O)c2c(C)n(C)n(c3ccccc3)c2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 P02 compound treatment 0.076 0.0977 0.23 0.097 0.108 0.3 0.063 0.0831578576462297 0.171316218615932 0.4022 0.977 3209256 TimTec1_002796 CNC(=O)C1=CC(C)(C)NC1(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 P03 compound treatment -0.148 -0.126 -0.3 -0.071 -0.0605 -0.17 -0.03 -0.0098421423537703 -0.0202761189243322 -0.2792 -0.8186 1174268 TimTec1_002797 Clc1ccc(cc1)C(=O)C(=C2NCCN2)n3ccnc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 P04 compound treatment -0.037 -0.0153 -0.04 0.185 0.196 0.54 0.138 0.15815785764623 0.325826168245178 0.4775 0.7586 1414675 TimTec1_002798 O=C(N1CCOCC1)c2ccc(s2)C(=O)N3CCOCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 P05 compound treatment 0.167 0.189 0.44 0.0 0.0105 0.03 0.033 0.0531578576462297 0.109512238764234 0.3362 0.734 1495833 TimTec1_002799 COc1ccc(cc1OC)C2=NCC(C)(C)CO2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 P06 compound treatment 0.16 0.182 0.43 0.227 0.238 0.65 0.192 0.21215785764623 0.437073331978235 0.8759 0.9795 1678629 TimTec1_002800 COc1ccccc1C(=O)Nc2ccc(cc2)c3cn4ccccc4n3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 P07 compound treatment -0.28 -0.258 -0.61 -0.25 -0.239 -0.66 -0.857 -0.83684214235377 -1.72400583016948 -1.7261 -0.8885 3209373 TimTec1_002801 CCn1c(=O)c(C/2=NNC(=O)\C2=C/Nc3nccs3)c(O)c4ccccc14 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 P08 compound treatment 0.192 0.214 0.5 0.115 0.126 0.34 0.118 0.13815785764623 0.284623515010712 0.6537 0.9716 1514165 TimTec1_002802 COc1ccc(cc1)C(C#N)N2CCC(=N2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 P09 compound treatment -0.077 -0.0553 -0.13 -0.207 -0.196 -0.54 -0.2 -0.17984214235377 -0.370498671417289 -0.6007 -0.8999 1619442 TimTec1_002803 Nc1cccc(c1)C(=O)OC2CSC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 P10 compound treatment 0.286 0.308 0.72 0.033 0.0435 0.12 0.147 0.16715785764623 0.344367362200687 0.6858 0.8462 3209374 TimTec1_002804 Cc1ccc(OCCSc2ncnc3ccccc23)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 P11 compound treatment 0.233 0.255 0.6 0.286 0.297 0.81 0.515 0.53515785764623 1.10249618171485 1.4528 0.9711 1011278 TimTec1_002805 OC(=O)CNC(=O)c1ccccc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 P12 compound treatment 0.419 0.441 1.04 0.257 0.268 0.74 0.111 0.13115785764623 0.27020258637865 1.1789 0.9074 1159913 TimTec1_002806 NC(=O)Cc1nc(cs1)c2ccc(Br)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 P13 compound treatment -0.971 -0.949 -2.23 -0.417 -0.406 -1.12 -0.308 -0.28784214235377 -0.592992998883403 -2.2766 -0.8871 1445633 TimTec1_002807 CCC(=O)c1cc2OCCOc2cc1N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 P14 compound treatment -0.208 -0.186 -0.44 -0.556 -0.545 -1.5 0.29 0.31015785764623 0.638966332827116 -0.7495 -0.4442 1468490 TimTec1_002808 Clc1ccccc1CS(=O)(=O)NCC=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 P15 compound treatment 0.591 0.613 1.44 0.04 0.0505 0.14 0.0 0.0201578576462297 0.0415278609273661 0.9363 0.6464 1633493 TimTec1_002809 NC(=O)CSc1nc2ccccc2c(=O)n1Cc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 P16 compound treatment 0.12 0.142 0.33 0.0 0.0105 0.03 0.094 0.11415785764623 0.235180331129354 0.3449 0.8435 1674139 TimTec1_002810 CCOC(=O)C1CCN(CC1)C(=O)c2ccccc2NC(=O)c3cccc(F)c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 P17 compound treatment 0.208 0.23 0.54 0.0 0.0105 0.03 -0.008 0.0121578576462297 0.0250467996335799 0.3431 0.6335 1703140 TimTec1_002811 OC(=O)CC1(O)N(Cc2ccccc2)C(=O)c3ccccc31 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 P18 compound treatment -0.125 -0.103 -0.24 -0.087 -0.0765 -0.21 0.091 0.11115785764623 0.228999933144184 -0.1294 -0.3281 3084009 TimTec1_002812 COC(=O)C1=CN(CC2CCCO2)C=C(C1c3ccccc3)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 P19 compound treatment -0.8 -0.778 -1.83 -0.231 -0.22 -0.61 -0.562 -0.54184214235377 -1.11626669496111 -2.0514 -0.9206 1281947 TimTec1_002813 CC1(C)CC(=C(C(C(C#N)C(=S)N)c2ccc(Cl)cc2)C(=O)C1)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 P20 compound treatment 0.107 0.129 0.3 0.32 0.331 0.91 -0.037 -0.0168421423537703 -0.0346970475563951 0.6791 0.7089 3084012 TimTec1_002814 O=C(C1CCCC1)N2CCc3ccccc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 P21 compound treatment -0.148 -0.126 -0.3 0.115 0.126 0.34 -0.122 -0.10184214235377 -0.209808323802873 -0.0936 -0.1866 1667550 TimTec1_002815 Clc1ccccc1C(=O)N2CC(CC2=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 P22 compound treatment 0.531 0.553 1.3 0.333 0.344 0.94 -0.143 -0.12284214235377 -0.253071109699062 1.1495 0.7068 3209375 TimTec1_002816 CC(=O)NC(N1CCCCC1c2cccnc2)(C(F)(F)F)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 P23 mock treatment -0.038 -0.0163 -0.04 -0.044 -0.0335 -0.09 -0.139 -0.11884214235377 -0.244830579052169 -0.2166 -0.8195 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2070 P24 mock treatment 0.143 0.165 0.39 -0.019 -0.00845 -0.02 -0.119 -0.0988421423537703 -0.203627925817704 0.0927 0.2114 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 A01 compound treatment 0.848 0.87 2.05 0.6 0.611 1.68 0.135 0.15515785764623 0.319645770260008 2.3343 0.8759 1179025 TimTec1_005281 Cc1c(OCC(=O)O)ccc2c(cc(=O)oc12)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 A02 compound treatment 0.5 0.522 1.23 0.36 0.371 1.02 -0.154 -0.13384214235377 -0.275732568978018 1.1371 0.7027 3212329 TimTec1_005282 C(=N/c1nccs1)\c2cccnc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 A03 compound treatment 0.04 0.0617 0.15 0.087 0.0975 0.27 0.03 0.0501578576462297 0.103331840779064 0.2981 0.9265 1341807 TimTec1_005283 CCc1cc2c(=O)c(c3nc4ccccc4s3)c(C)oc2c(CN(C)C)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 A04 compound treatment -0.036 -0.0143 -0.03 0.0 0.0105 0.03 -0.031 -0.0108421423537703 -0.0223362515860555 -0.0157 -0.3145 3086205 TimTec1_005284 Cc1cc(C)c(C#N)c(SCC(=O)c2ccccc2)n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 A05 compound treatment 0.417 0.439 1.03 0.217 0.228 0.63 -0.083 -0.0628421423537703 -0.129463149995666 0.882 0.7268 1015158 TimTec1_005285 COC(=O)c1ccc(NN)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 A06 compound treatment 0.217 0.239 0.56 -0.143 -0.132 -0.36 0.034 0.0541578576462297 0.111572371425957 0.1784 0.263 1579854 TimTec1_005286 Nc1nc(cs1)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 A07 compound treatment 0.091 0.113 0.27 -0.05 -0.0395 -0.11 0.556 0.57615785764623 1.18696162084551 0.7757 0.6353 3086207 TimTec1_005287 CC(C)c1cc(I)c(C)cc1OC(=O)NC(=O)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 A08 compound treatment 0.217 0.239 0.56 0.2 0.211 0.58 0.063 0.0831578576462297 0.171316218615932 0.7571 0.9186 1603281 TimTec1_005288 O=C(NCc1ccccc1)C2CCCN2C(=O)OCc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 A09 compound treatment 0.636 0.658 1.55 0.3 0.311 0.85 0.29 0.31015785764623 0.638966332827116 1.7548 0.934 1494738 TimTec1_005289 O=C(Cn1c(=S)[nH]c2ccccc12)c3ccc(cc3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 A10 compound treatment 0.208 0.23 0.54 0.19 0.201 0.55 0.667 0.68715785764623 1.41563634629679 1.4474 0.8977 1405927 TimTec1_005290 Cc1cc(C)c(c(C)c1)S(=O)(=O)NCC2(OC3C=C2)C4C3C(=O)N(C4=O)c5ccc(Cl)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 A11 compound treatment 1.038 1.06 2.45 0.692 0.703 1.93 0.515 0.53515785764623 1.10249618171485 3.1645 0.9569 1153776 TimTec1_005291 Cc1c(CCC(=O)NN)c(C)n2c3ccccc3nc2c1C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 A12 compound treatment -0.81 -0.788 -1.85 -0.458 -0.447 -1.23 -0.351 -0.33084214235377 -0.681578703337503 -2.1741 -0.9342 3086211 TimTec1_005292 COc1cc(/C=N/Cc2ccco2)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 A13 compound treatment 0.851 0.873 2.05 0.308 0.319 0.88 0.2 0.22015785764623 0.453554393272021 1.9524 0.8573 1733511 TimTec1_005293 CC1(C)CC(CCO1)C(=O)COc2ccc3ccc(=O)oc3c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 A14 compound treatment 0.071 0.0927 0.22 -0.043 -0.0325 -0.09 -0.167 -0.14684214235377 -0.302514293580421 -0.1003 -0.2616 1139337 TimTec1_005294 C(Oc1ccccc1OCc2ccccc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 A15 compound treatment 0.125 0.147 0.34 0.045 0.0555 0.15 0.097 0.11715785764623 0.241360729114524 0.4267 0.9527 3212403 TimTec1_005295 O=C(NC(SC1=NCCS1)C(=O)c2ccccc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 A16 compound treatment 0.077 0.0987 0.23 0.2 0.211 0.58 -0.097 -0.0768421423537703 -0.158305007259792 0.3766 0.5856 3086214 TimTec1_005296 CC(C)(CCN1CCOCC1)NC(=O)C=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 A17 compound treatment 0.16 0.182 0.43 0.19 0.201 0.55 -0.065 -0.0448421423537703 -0.0923807620846468 0.5115 0.7272 1301247 TimTec1_005297 COc1cc2c(C(=O)O)c(C)oc2cc1Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 A18 compound treatment -0.522 -0.5 -1.18 -0.45 -0.439 -1.21 -0.167 -0.14684214235377 -0.302514293580421 -1.5514 -0.9055 1734603 TimTec1_005298 CC1(C)CC(=O)C2=C(C1)OC(=C(C#N)C2c3ccoc3)N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 A19 compound treatment 0.13 0.152 0.36 0.048 0.0585 0.16 0.154 0.17415785764623 0.35878829083275 0.506 0.953 3212404 TimTec1_005299 CN1CCc2[nH]c(=S)c(C#N)c(c3ccccc3)c2C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 A20 compound treatment -0.13 -0.108 -0.25 -0.35 -0.339 -0.93 -0.107 -0.0868421423537703 -0.178906333877024 -0.789 -0.8023 3086280 TimTec1_005300 COC(=O)/C=C\1/Nc2ccccc2SC1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 A21 compound treatment 0.25 0.272 0.64 0.15 0.161 0.44 0.167 0.18715785764623 0.385570015435153 0.8463 0.9761 3212405 TimTec1_005301 Cc1cccc(NCN2C(=O)S/C(=C\c3cccc(F)c3)/C2=O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 A22 compound treatment 0.04 0.0617 0.15 0.19 0.201 0.55 0.115 0.13515785764623 0.278443117025543 0.5626 0.8872 1421857 TimTec1_005302 COc1ccc(cc1OC)C(=O)Nc2nnc(o2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 A23 mock treatment -0.12 -0.0983 -0.23 0.182 0.193 0.53 -0.079 -0.0588421423537703 -0.121222619348773 0.1019 0.1727 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 A24 mock treatment 0.091 0.113 0.27 0.0 0.0105 0.03 0.105 0.12515785764623 0.25784179040831 0.3186 0.859 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 B01 compound treatment 0.033 0.0547 0.13 0.28 0.291 0.8 0.586 0.60615785764623 1.2487656006972 1.2561 0.8443 3212406 TimTec1_005303 CC(C)P(C(C)C)c1ccc(C#N)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 B02 compound treatment 0.111 0.133 0.31 0.174 0.185 0.51 0.0 0.0201578576462297 0.0415278609273661 0.4969 0.8325 3212407 TimTec1_005304 CC(C)COc1ccc(/C=C\2/S\C(=N/c3ccccc3)\N(N(C)C)C2=O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 B03 compound treatment 0.0 0.0217 0.05 0.286 0.297 0.81 -0.065 -0.0448421423537703 -0.0923807620846468 0.4465 0.5435 1371685 TimTec1_005305 O=C(NCc1cccnc1)c2cc3ccccc3oc2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 B04 compound treatment -0.074 -0.0523 -0.12 0.19 0.201 0.55 0.25 0.27015785764623 0.556561026358185 0.5684 0.7169 3086285 TimTec1_005306 COc1cc(OC)c(/C=N/c2ccccc2)cc1Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 B05 compound treatment 0.222 0.244 0.57 0.227 0.238 0.65 0.407 0.42715785764623 0.880001854248739 1.2158 0.9833 1138064 TimTec1_005307 OP(=O)(CCN1CCCC1=O)CN2CCCCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 B06 compound treatment 0.083 0.105 0.25 0.227 0.238 0.65 -0.212 -0.19184214235377 -0.395220263357968 0.2908 0.3627 1556230 TimTec1_005308 COc1ccc2CCC(C(=O)c2c1)C3(O)C(=O)Nc4ccccc43 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 B07 compound treatment -0.217 -0.195 -0.46 -0.167 -0.156 -0.43 0.0 0.0201578576462297 0.0415278609273661 -0.4895 -0.7763 3086287 TimTec1_005309 CCC(NC(=O)Oc1ccc2ccccc2c1)(C(F)(F)F)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 B08 compound treatment 0.217 0.239 0.56 0.04 0.0505 0.14 -0.031 -0.0108421423537703 -0.0223362515860555 0.3914 0.6763 1141795 TimTec1_005310 CCC(Sc1nnc2c3ccccc3n(C)c2n1)C(=O)Nc4ccccc4C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 B09 compound treatment 0.12 0.142 0.33 0.364 0.375 1.03 0.4 0.42015785764623 0.865580925616676 1.2863 0.9285 3086290 TimTec1_005311 Cc1ccc2cccc(SCc3ccc(Br)cc3)c2n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 B10 compound treatment 0.333 0.355 0.83 2.381 2.39 3.98 0.333 0.35315785764623 0.727552037281216 3.2013 0.7744 1716446 TimTec1_005312 Clc1cc(NC2CCCCC2)c3C(=O)c4ccccc4-c5onc1c53 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 B11 compound treatment -0.273 -0.251 -0.59 -0.15 -0.139 -0.38 -0.121 -0.10084214235377 -0.20774819114115 -0.6826 -0.9292 3212408 TimTec1_005313 COc1cc(ccc1O)c2nc3ccccn3c2/N=C/c4cccc(Cl)c4Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 B12 compound treatment 0.6 0.622 1.46 0.714 0.725 1.99 0.556 0.57615785764623 1.18696162084551 2.679 0.9775 1140826 TimTec1_005314 OC1(CCN([C@@H]2CCCC[C@@H]21)C(=O)c3ccccc3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 B13 compound treatment 0.147 0.169 0.4 0.038 0.0485 0.13 -0.375 -0.35484214235377 -0.731021887218862 -0.116 -0.1377 1456412 TimTec1_005315 CN(CP(=O)(O)CCc1ccccc1)C=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 B14 compound treatment -0.12 -0.0983 -0.23 0.217 0.228 0.63 0.276 0.29615785764623 0.61012447556299 0.5797 0.6414 1674110 TimTec1_005316 Cc1ccc(C)c(NC(=O)C2CC(O)CN2C(=O)OC(C)(C)C)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 B15 compound treatment 0.25 0.272 0.64 0.364 0.375 1.03 -0.061 -0.0408421423537703 -0.0841402314377537 0.9146 0.7531 3212409 TimTec1_005317 CCN(CC)S(=O)(=O)c1ncn[nH]1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 B16 compound treatment 0.107 0.129 0.3 0.045 0.0555 0.15 -0.111 -0.0908421423537703 -0.187146864523917 0.1548 0.3998 3212410 TimTec1_005318 Oc1ccccc1/C=C\2/S\C(=N/c3ccccc3)\N(Cc4ccccc4)C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 B17 compound treatment 0.167 0.189 0.44 0.273 0.284 0.78 -0.269 -0.24884214235377 -0.512647825076195 0.4101 0.397 1238350 TimTec1_005319 CCN(CC)S(=O)(=O)c1cccc(c1)C(=O)Oc2cccc(c2)c3cnc4ccccc4n3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 B18 compound treatment 0.043 0.0647 0.15 0.087 0.0975 0.27 0.071 0.0911578576462297 0.187797279909719 0.351 0.9726 1373281 TimTec1_005320 OC(C#CC(O)(c1ccccc1)c2ccccc2)c3ccc(F)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 B19 compound treatment -0.304 -0.282 -0.66 -0.333 -0.322 -0.89 -0.222 -0.20184214235377 -0.415821589975201 -1.1351 -0.9596 1306989 TimTec1_005321 COc1ccc2N(Cn3nc(c4ccccc4)n(c5ccccc5)c3=S)CCCc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 B20 compound treatment 0.5 0.522 1.23 0.417 0.428 1.17 0.559 0.57915785764623 1.19314201883068 2.0756 0.9998 1546728 TimTec1_005322 O=C(c1ccccc1)c2nc3ccccc3[nH]c2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 B21 compound treatment -0.12 -0.0983 -0.23 0.333 0.344 0.94 -0.133 -0.11284214235377 -0.232469783081829 0.2772 0.2774 3086367 TimTec1_005323 COC(=O)C1=C(C)N(/C(=C/c2cccc3ccccc23)/C1=O)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 B22 compound treatment -0.333 -0.311 -0.73 -0.04 -0.0295 -0.08 -0.25 -0.22984214235377 -0.473505304503453 -0.743 -0.8482 3086369 TimTec1_005324 O=C(/C=C/c1ccco1)C2CC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 B23 mock treatment 0.0 0.0217 0.05 -0.095 -0.0845 -0.23 -0.026 -0.0058421423537703 -0.0120355882774391 -0.1115 -0.4688 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 B24 mock treatment 0.12 0.142 0.33 0.0 0.0105 0.03 -0.1 -0.0798421423537703 -0.164485405244961 0.1142 0.3063 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 C01 compound treatment -0.437 -0.415 -0.98 -0.036 -0.0255 -0.07 -0.333 -0.31284214235377 -0.644496315426484 -0.9766 -0.8329 1366978 TimTec1_005325 Cc1cc(=O)oc2cc(OC(=O)C3CCCN3C(=O)OC(C)(C)C)c(Cl)cc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 C02 compound treatment 0.185 0.207 0.49 0.84 0.851 2.34 0.161 0.18115785764623 0.373209219464813 1.8455 0.7638 3086371 TimTec1_005326 NC1=C(C#N)C(c2ccccc2)c3ccc(N)cc3O1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 C03 compound treatment -0.208 -0.186 -0.44 -0.304 -0.293 -0.81 -0.342 -0.32184214235377 -0.663037509381994 -1.1014 -0.9728 1640630 TimTec1_005327 CCN(CC)Cc1c(O)ccc2cc(c3nc4ccccc4[nH]3)c(=O)oc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 C04 compound treatment -0.08 -0.0583 -0.14 0.0 0.0105 0.03 -0.086 -0.0658421423537703 -0.135643547980836 -0.1408 -0.7217 1378375 TimTec1_005328 O=C(Oc1ccccc1OC(=O)C2C3CCCCC23)C4C5CCCCC45 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 C05 compound treatment 0.077 0.0987 0.23 0.286 0.297 0.81 0.107 0.12715785764623 0.261962055731756 0.7557 0.8521 1495247 TimTec1_005329 Brc1ccc(OCC(=O)Nc2ccccc2N3C(=O)c4ccccc4C3=O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 C06 compound treatment 0.583 0.605 1.42 0.065 0.0755 0.21 0.68 0.70015785764623 1.44241807089919 1.7739 0.8711 3212411 TimTec1_005330 C(=N/c1ccc2[nH]c(nc2c1)c3ccccc3)\c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 C07 compound treatment 0.08 0.102 0.24 0.042 0.0525 0.14 -0.033 -0.0128421423537703 -0.026456516909502 0.2061 0.7347 3212412 TimTec1_005331 CCOC(=O)NC1(N/C(=N/c2ccccc2)/N3CCOCC3)Oc4ccccc4O1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 C08 compound treatment 0.25 0.272 0.64 0.08 0.0905 0.25 0.118 0.13815785764623 0.284623515010712 0.6769 0.9117 1281134 TimTec1_005332 COc1ccccc1NC(=O)C2CC2(c3ccc(C)cc3)c4ccc(C)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 C09 compound treatment 0.356 0.378 0.89 0.708 0.719 1.97 0.618 0.63815785764623 1.31468984587235 2.4119 0.9522 1467004 TimTec1_005333 Cc1cc(C)c(C(=O)Cn2c(=S)[nH]c3ccccc23)c(C)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 C10 compound treatment 1.08 1.1 2.5 0.5 0.511 1.4 0.912 0.93215785764623 1.92036884841899 3.3597 0.9745 3086377 TimTec1_005334 COc1ccc(/C=N/CCN2Cc3ccccc3C2=O)cc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 C11 compound treatment 0.083 0.105 0.25 0.227 0.238 0.65 0.194 0.21415785764623 0.441193597301681 0.7737 0.9374 1653534 TimTec1_005335 CCOC(=O)CCc1c(C)c(C#N)c2nc3ccccc3n2c1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 C12 compound treatment 0.077 0.0987 0.23 0.0 0.0105 0.03 0.488 0.50815785764623 1.04687259984832 0.7551 0.704 3086379 TimTec1_005336 Cc1cc(=O)oc2cc(OC(=O)/C=C/c3ccccc3)ccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 C13 compound treatment 0.043 0.0647 0.15 0.167 0.178 0.49 -0.069 -0.0488421423537703 -0.10062129273154 0.3114 0.5979 3212413 TimTec1_005337 CC(C)NC(=O)n1cc(F)c(=O)[nH]c1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 C14 compound treatment 0.038 0.0597 0.14 0.185 0.196 0.54 0.03 0.0501578576462297 0.103331840779064 0.4509 0.7982 3086381 TimTec1_005338 CC(C)COc1ccccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 C15 compound treatment 0.0 0.0217 0.05 0.273 0.284 0.78 0.026 0.0461578576462297 0.0950913101321712 0.5341 0.6791 1498433 TimTec1_005339 O=C(NC(OCc1ccccc1)C(=O)c2ccccc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 C16 compound treatment 0.083 0.105 0.25 0.28 0.291 0.8 -0.241 -0.22084214235377 -0.454964110547943 0.3404 0.3578 3212414 TimTec1_005340 CN(C(=O)C)c1ccc(/N=C\2/C(=O)Nc3ccc(C)c(Br)c23)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 C17 compound treatment -0.24 -0.218 -0.51 -0.143 -0.132 -0.36 -0.143 -0.12284214235377 -0.253071109699062 -0.6528 -0.9621 3086384 TimTec1_005341 C1Cc2c(C1)c3ccccc3n2c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 C18 compound treatment -0.577 -0.555 -1.31 -0.37 -0.359 -0.99 -0.457 -0.43684214235377 -0.89995276548017 -1.8441 -0.9868 1222403 TimTec1_005342 Nc1c(sc2snc(SCC(=O)c3ccccc3)c12)C(=O)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 C19 compound treatment 0.286 0.308 0.72 0.227 0.238 0.65 0.074 0.0941578576462297 0.193977677894888 0.9067 0.9124 3086386 TimTec1_005343 CC(C)(C)NC(=O)CSc1nc(N)c(C#N)cc1C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 C20 compound treatment 0.304 0.326 0.77 0.074 0.0845 0.23 0.091 0.11115785764623 0.228999933144184 0.7086 0.8511 1290278 TimTec1_005344 COC(=O)C(CCCN1C(=O)c2ccccc2C1=O)(NC(=O)C)c3nn[nH]n3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 C21 compound treatment 1.16 1.18 2.58 -0.192 -0.181 -0.5 0.676 0.69615785764623 1.4341775402523 2.0309 0.678 3086388 TimTec1_005345 COc1ccc(cc1)c2nc3cc(/N=C/c4cccc(OC)c4O)ccc3o2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 C22 compound treatment -0.727 -0.705 -1.66 -0.56 -0.549 -1.51 -0.514 -0.49384214235377 -1.0173803271984 -2.417 -0.9812 3212415 TimTec1_005346 COc1ccc(O)c(/C=N/c2cc(ccc2Oc3ccccc3)C(F)(F)F)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 C23 mock treatment 0.0 0.0217 0.05 -0.087 -0.0765 -0.21 0.273 0.29315785764623 0.60394407757782 0.2568 0.4003 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 C24 mock treatment 0.1 0.122 0.29 0.0 0.0105 0.03 0.024 0.0441578576462297 0.0909710448087246 0.2345 0.7772 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 D01 compound treatment 1.194 1.22 2.62 0.565 0.576 1.58 0.48 0.50015785764623 1.03039153855454 3.0189 0.9356 1377147 TimTec1_005347 CCC1=NN(C(=O)c2ccccc2F)C(O)(C1)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 D02 compound treatment -0.375 -0.353 -0.83 -0.083 -0.0725 -0.2 -0.419 -0.39884214235377 -0.821667724334686 -1.0692 -0.9018 1581632 TimTec1_005348 OC(=O)CCC(=O)N(Cc1ccco1)C2CC(=O)N(C2=O)c3ccc(Cl)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 D03 compound treatment 0.087 0.109 0.26 -0.24 -0.229 -0.63 -0.25 -0.22984214235377 -0.473505304503453 -0.4898 -0.5909 1159067 TimTec1_005349 CC12C3CC(C=C3)C2C(=O)N(C1=O)c4cccc(c4)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 D04 compound treatment 0.44 0.462 1.09 0.036 0.0465 0.13 0.29 0.31015785764623 0.638966332827116 1.0698 0.8446 3086466 TimTec1_005350 OCCn/1c(cs\c1=N/c2ccccc2)c3ccc(cc3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 D05 compound treatment -0.24 -0.218 -0.51 -0.12 -0.109 -0.3 -0.106 -0.0858421423537703 -0.176846201215301 -0.5723 -0.9217 1557266 TimTec1_005351 Clc1ccc(C(=O)Nc2ccc3nc(SCC(=O)N4CCOCC4)sc3c2)c(Cl)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 D06 compound treatment 0.0 0.0217 0.05 0.435 0.446 1.22 -0.083 -0.0628421423537703 -0.129463149995666 0.6615 0.5369 3212725 TimTec1_005352 OC(=O)c1ccc(cc1)N2C(=O)CC(SC(=N)N3N=C(CC3c4ccccc4)c5ccccc5)C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 D07 compound treatment -0.12 -0.0983 -0.23 -0.066 -0.0555 -0.15 -0.034 -0.0138421423537703 -0.0285166495712253 -0.238 -0.8546 3086469 TimTec1_005353 O=C(CSc1ncn[nH]1)OCN2C(=O)c3ccccc3C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 D08 compound treatment 0.111 0.133 0.31 -0.217 -0.206 -0.57 -0.089 -0.0688421423537703 -0.141823945966005 -0.2292 -0.3459 3086470 TimTec1_005354 CCN(CC)c1ccc(/C=C\2/S/C(=N\c3cccc(C)c3)/NC2=O)c(OC)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 D09 compound treatment 0.115 0.137 0.32 0.154 0.165 0.45 0.091 0.11115785764623 0.228999933144184 0.5789 0.9645 1301370 TimTec1_005355 Cc1cc(C)cc(c1)N2C(Nc3ccccc3C2=O)c4ccc(Cl)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 D10 compound treatment 0.042 0.0637 0.15 0.56 0.571 1.57 0.25 0.27015785764623 0.556561026358185 1.3129 0.786 3086472 TimTec1_005356 N/C(=C\C(=O)c1c(O)c(F)c(F)c(F)c1F)/C(=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 D11 compound treatment -0.769 -0.747 -1.76 -0.309 -0.298 -0.82 -0.595 -0.57484214235377 -1.18425107279798 -2.1722 -0.9557 1471806 TimTec1_005357 Fc1ccc(cc1)N2C(Nc3ccccc3C2=O)c4ccccc4Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 D12 compound treatment 0.842 0.864 2.03 0.806 0.817 2.24 0.605 0.62515785764623 1.28790812126995 3.212 0.9764 3212726 TimTec1_005358 CCCC1=C(C(C(=C(N)O1)C#N)c2ccccc2OC)C(=O)OCC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 D13 compound treatment 0.5 0.522 1.23 0.313 0.324 0.89 -0.057 -0.0368421423537703 -0.0758997007908606 1.178 0.7764 3086475 TimTec1_005359 Fc1ccc(/C=C/2\CN(Cc3ccccc3)C/C(=C/c4ccc(F)cc4)/C2=O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 D14 compound treatment 0.208 0.23 0.54 0.16 0.171 0.47 0.297 0.31715785764623 0.653387261459178 0.9597 0.9907 3212727 TimTec1_005360 CN1C(=O)/C(=C\C=C\c2ccccc2Cl)/SC1=S 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 D15 compound treatment -0.154 -0.132 -0.31 -0.038 -0.0275 -0.08 -0.161 -0.14084214235377 -0.290153497610081 -0.3908 -0.9042 1327468 TimTec1_005361 NC1=C(C#N)C(C2=C(CCCC2=O)N1c3sc4CCCCCc4c3C#N)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 D16 compound treatment -0.176 -0.154 -0.36 0.16 0.171 0.47 0.2 0.22015785764623 0.453554393272021 0.3228 0.4324 1533582 TimTec1_005362 CCCn1c2ccccc2c3nnc(SCN4C(=O)c5ccccc5C4=O)nc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 D17 compound treatment 0.08 0.102 0.24 0.13 0.141 0.39 0.533 0.55315785764623 1.13957856962587 1.019 0.8306 1465950 TimTec1_005363 CCC(Sc1nnc2c3ccccc3n(C)c2n1)C(=O)Nc4ccc(cc4)S(=O)(=O)N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 D18 compound treatment -0.14 -0.118 -0.28 0.435 0.446 1.22 -0.077 -0.0568421423537703 -0.117102354025326 0.4785 0.3795 1384915 TimTec1_005364 Clc1cccc(NC(=O)COC(=O)c2ccc(cc2)N3C(=O)CCC3=O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 D19 compound treatment -0.16 -0.138 -0.33 0.179 0.19 0.52 -0.345 -0.32484214235377 -0.669217907367164 -0.2736 -0.3012 1450022 TimTec1_005365 COc1ccc2N(Cn3nc(COc4ccccc4)n(C)c3=S)CCCc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 D20 compound treatment 0.0 0.0217 0.05 -0.13 -0.119 -0.33 0.519 0.53915785764623 1.11073671236175 0.4812 0.4151 1291038 TimTec1_005366 CCC(O)C#CCN1CCN(C)CC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 D21 compound treatment 0.36 0.382 0.9 0.0 0.0105 0.03 0.097 0.11715785764623 0.241360729114524 0.6744 0.7251 1912707 TimTec1_005367 CC(C)(O)C(=O)/C=C/c1ccccc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 D22 compound treatment -0.625 -0.603 -1.42 0.13 0.141 0.39 -1.452 -1.43184214235377 -2.94978476389483 -2.2996 -0.6976 1025952 TimTec1_005368 Cc1cc(Cc2ccc(N)c(C)c2)ccc1N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 D23 mock treatment 0.04 0.0617 0.15 0.391 0.402 1.1 -0.026 -0.0058421423537703 -0.0120355882774391 0.7138 0.6414 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 D24 mock treatment -0.024 -0.00235 -0.01 0.161 0.172 0.47 -0.079 -0.0588421423537703 -0.121222619348773 0.199 0.4088 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 E01 compound treatment 0.489 0.511 1.2 0.231 0.242 0.66 0.185 0.20515785764623 0.422652403346172 1.3208 0.9197 2102259 TimTec1_005369 CC(C)CC(NCc1c(O)ccc2c(C)cc(=O)oc12)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 E02 compound treatment 0.208 0.23 0.54 0.261 0.272 0.75 0.452 0.47215785764623 0.972707824026286 1.3043 0.9736 3086481 TimTec1_005370 O=C1NC(=O)/C(=C\c2ccccc2)/N1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 E03 compound treatment 0.04 0.0617 0.15 -0.348 -0.337 -0.93 -0.118 -0.0978421423537703 -0.20156779315598 -0.568 -0.5917 1012035 TimTec1_005371 CN1CCC(O)(C(C1)C(=O)c2ccccc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 E04 compound treatment 0.0 0.0217 0.05 -0.476 -0.465 -1.28 0.6 0.62015785764623 1.27760745796133 0.0286 0.0158 3212728 TimTec1_005372 CCc1ccc(cc1)C2C(=C(N)OC3=C2C(=O)CCC3)C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 E05 compound treatment -0.13 -0.108 -0.25 0.0 0.0105 0.03 -0.033 -0.0128421423537703 -0.026456516909502 -0.1457 -0.565 1629849 TimTec1_005373 CC(C)CN(CC(C)C)C(=O)CCN1C(=O)c2ccccc2C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 E06 compound treatment -0.095 -0.0733 -0.17 0.048 0.0585 0.16 0.542 0.56215785764623 1.15811976358138 0.6619 0.56 3212729 TimTec1_005374 CSc1nc2sc3COC(C)(C)Cc3c2c(=O)[nH]1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 E07 compound treatment 0.043 0.0647 0.15 0.0 0.0105 0.03 0.174 0.19415785764623 0.399990944067216 0.3355 0.7822 3212730 TimTec1_005375 CC(C)c1ccc(C)cc1OC(=O)NC2(Oc3ccc(Cl)cc3O2)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 E08 compound treatment 0.174 0.196 0.46 0.0 0.0105 0.03 0.172 0.19215785764623 0.395870678743769 0.511 0.8408 1308284 TimTec1_005376 Cc1ccc(cc1)N2CC(=O)SC32CCCCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 E09 compound treatment 0.13 0.152 0.36 0.35 0.361 0.99 0.0 0.0201578576462297 0.0415278609273661 0.8019 0.761 3085473 TimTec1_005377 COc1ccc(cc1)C2=CN3C(=O)CSC3=NN2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 E10 compound treatment 0.182 0.204 0.48 0.15 0.161 0.44 -0.258 -0.23784214235377 -0.489986365797239 0.2484 0.3048 1639246 TimTec1_005378 CCOC(=O)c1c(CN2CCOCC2)oc3ccc(OC)cc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 E11 compound treatment 0.6 0.622 1.46 0.455 0.466 1.28 -0.378 -0.35784214235377 -0.737202285204032 1.1572 0.5569 3085475 TimTec1_005379 CC(=C)Cn1c(S)nc2ccccc2c1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 E12 compound treatment -0.682 -0.66 -1.55 -0.286 -0.275 -0.76 -0.687 -0.66684214235377 -1.37378327767652 -2.127 -0.9635 3212731 TimTec1_005380 Cc1ccc(/C=C/2\OC(=O)C=C2)o1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 E13 compound treatment -0.065 -0.0433 -0.1 -0.083 -0.0725 -0.2 -0.147 -0.12684214235377 -0.261311640345955 -0.3247 -0.9439 1303286 TimTec1_005381 CCc1cc2c(=O)c(coc2cc1O)c3nc(C)cs3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 E14 compound treatment -0.12 -0.0983 -0.23 0.125 0.136 0.37 0.031 0.0511578576462297 0.105391973440788 0.1423 0.3156 3085477 TimTec1_005382 O=C(CSc1nc(ccc1C#N)c2ccccc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 E15 compound treatment -0.125 -0.103 -0.24 -0.269 -0.258 -0.71 -0.129 -0.10884214235377 -0.224229252434936 -0.6798 -0.8678 3212732 TimTec1_005383 COc1ccccc1N2CCN(CC2)/N=C/c3sccc3C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 E16 compound treatment -0.375 -0.353 -0.83 0.0 0.0105 0.03 0.138 0.15815785764623 0.325826168245178 -0.2751 -0.3079 1527733 TimTec1_005384 Nc1nonc1C(=O)NCc2ccco2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 E17 compound treatment 0.04 0.0617 0.15 0.286 0.297 0.81 -0.032 -0.0118421423537703 -0.0243963842477787 0.5401 0.6523 3212733 TimTec1_005385 O=C1N([C@H]2CC(=O)[C@@H]3OCC2O3)S(=O)(=O)c4ccccc14 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 E18 compound treatment 0.6 0.622 1.46 0.381 0.392 1.08 0.04 0.0601578576462297 0.123933167396297 1.537 0.8446 1204206 TimTec1_005386 CC(C)(C)NC(=O)CSc1nsc(SCC(=O)NC(C)(C)C)c1C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 E19 compound treatment -0.333 -0.311 -0.73 -0.333 -0.322 -0.89 -0.231 -0.21084214235377 -0.43436278393071 -1.1852 -0.9644 3212734 TimTec1_005387 NC1=C(C#N)C(C(=c2s/c(=C\c3ccco3)/c(=O)n12)C#N)c4ccco4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 E20 compound treatment 0.258 0.28 0.66 0.273 0.284 0.78 0.433 0.45315785764623 0.933565303453544 1.3686 0.99 1594563 TimTec1_005388 OC(=O)CCC(=O)Nc1ccccc1C#Cc2ccc(Br)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 E21 compound treatment -0.143 -0.121 -0.29 0.4 0.411 1.13 0.143 0.16315785764623 0.336126831553794 0.6805 0.5619 3212735 TimTec1_005389 COc1cccc(/C=N/c2ccc(cc2)c3nc4ccc(C)cc4o3)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 E22 compound treatment -0.13 -0.108 -0.25 -0.158 -0.147 -0.41 -0.548 -0.52784214235377 -1.08742483769699 -1.0089 -0.8492 3085483 TimTec1_005390 C/C=C/c1c(C)nc2sc(C#N)c(N)c2c1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 E23 mock treatment -0.148 -0.126 -0.3 0.043 0.0535 0.15 -0.206 -0.18584214235377 -0.382859467387628 -0.3077 -0.6075 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 E24 mock treatment 0.0 0.0217 0.05 -0.091 -0.0805 -0.22 -0.333 -0.31284214235377 -0.644496315426484 -0.4703 -0.6884 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 F01 compound treatment 0.8 0.822 1.93 0.167 0.178 0.49 0.192 0.21215785764623 0.437073331978235 1.65 0.8085 1199396 TimTec1_005391 O=C(NCc1cccs1)c2cccc(c2)S(=O)(=O)N3CCCCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 F02 compound treatment 0.12 0.142 0.33 0.0 0.0105 0.03 -0.069 -0.0488421423537703 -0.10062129273154 0.151 0.4324 1438185 TimTec1_005392 N#Cc1ccc(cc1C#N)n2c(nnc2c3ccccc3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 F03 compound treatment 0.16 0.182 0.43 0.13 0.141 0.39 0.034 0.0541578576462297 0.111572371425957 0.5341 0.9104 1602974 TimTec1_005393 Cc1cc(C)c2oc(nc2c1)c3ccc(N)cc3O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 F04 compound treatment -0.296 -0.274 -0.65 -0.542 -0.531 -1.46 -0.241 -0.22084214235377 -0.454964110547943 -1.4784 -0.8905 1565318 TimTec1_005394 COC(=O)C(C(Nc1ccccc1)c2ccccc2)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 F05 compound treatment -0.16 -0.138 -0.33 -0.455 -0.444 -1.22 -0.615 -0.59484214235377 -1.22545372603245 -1.6005 -0.9092 3085487 TimTec1_005395 COC(=O)CSc1nc(C)nc2c3ccccc3oc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 F06 compound treatment -0.13 -0.108 -0.25 0.545 0.556 1.53 0.538 0.55815785764623 1.14987923293449 1.398 0.7251 3212736 TimTec1_005396 CN(C)c1ccc(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 F07 compound treatment 0.13 0.152 0.36 0.053 0.0635 0.17 0.52 0.54015785764623 1.11279684502347 0.9493 0.8034 3085489 TimTec1_005397 CN(C)C(=O)/C(=C/c1ccc(F)cc1)/NC(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 F08 compound treatment -1.091 -1.07 -2.52 -0.708 -0.697 -1.92 -0.733 -0.71284214235377 -1.46854938011579 -3.4067 -0.977 3212737 TimTec1_005398 N#Cc1c(NCSCc2ccccc2)sc3CCCCCc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 F09 compound treatment 0.083 0.105 0.25 0.0 0.0105 0.03 -0.067 -0.0468421423537703 -0.0965010274080934 0.1032 0.3878 1212031 TimTec1_005399 CC(C)(C)C(=O)Nc1cc(NC(=O)C(C)(C)C)cc(c1)C(=O)Nc2ccc(Oc3ccccc3)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 F10 compound treatment 0.409 0.431 1.01 -0.025 -0.0145 -0.04 0.528 0.54815785764623 1.12927790631726 1.214 0.7999 1476455 TimTec1_005400 CC(CS(=O)(=O)c1ccccc1)N2CCCCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 F11 compound treatment 0.292 0.314 0.74 0.35 0.361 0.99 0.086 0.10615785764623 0.218699269835568 1.1242 0.8962 1295263 TimTec1_005401 Cc1ccc(cc1)S(=O)(=O)Nc2ccc(cc2)c3nc4ccccc4o3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 F12 compound treatment 0.407 0.429 1.01 0.545 0.556 1.53 0.925 0.94515785764623 1.94715057302139 2.5877 0.9685 1158028 TimTec1_005402 C(Sc1nnc2c3ccccc3n(Cc4ccccc4)c2n1)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 F13 compound treatment 0.554 0.576 1.35 -0.015 -0.00445 -0.01 0.077 0.0971578576462297 0.200158075880058 0.8903 0.6504 3086060 TimTec1_005403 CCC(NC(=O)OC1CCCCC1C)(C(F)(F)F)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 F14 compound treatment -0.667 -0.645 -1.52 -0.217 -0.206 -0.57 -0.871 -0.85084214235377 -1.75284768743361 -2.216 -0.9283 3212738 TimTec1_005404 CN1C(=O)S/C(=C/c2cc(C)n(c2C)c3ccccc3)/C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 F15 compound treatment 0.2 0.222 0.52 0.174 0.185 0.51 0.103 0.12315785764623 0.253721525084863 0.7403 0.961 1322720 TimTec1_005405 CCOC(=O)c1c(CSc2ccccc2)oc3ccc(O)c(CN(C)C)c13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 F16 compound treatment -0.393 -0.371 -0.87 -0.48 -0.469 -1.29 -0.241 -0.22084214235377 -0.454964110547943 -1.5118 -0.9315 1183235 TimTec1_005406 Cc1ccc2nc(NC(=O)C(Cc3ccccc3)NC(=O)OCc4ccccc4)sc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 F17 compound treatment 0.0 0.0217 0.05 0.304 0.315 0.86 -0.138 -0.11784214235377 -0.242770446390446 0.3882 0.4318 1662436 TimTec1_005407 Nc1nonc1n2nnc(C(=O)N3CCCC3)c2c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 F18 compound treatment -0.111 -0.0893 -0.21 0.273 0.284 0.78 -0.103 -0.0828421423537703 -0.170665803230131 0.2299 0.2788 1606341 TimTec1_005408 COC(=O)C1=C(c2ccccc2)S(=O)(=O)CCN1C(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 F19 compound treatment 0.261 0.283 0.66 0.263 0.274 0.75 0.281 0.30115785764623 0.620425138871606 1.1761 0.9968 1282067 TimTec1_005409 COC(=O)c1ccc(NC(=O)CSc2nnc(N)s2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 F20 compound treatment 0.125 0.147 0.34 0.217 0.228 0.63 0.267 0.28715785764623 0.59158328160748 0.9017 0.9724 3086064 TimTec1_005410 CSC1=NC(C)(C)Cc2c(C)cccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 F21 compound treatment 0.2 0.222 0.52 0.217 0.228 0.63 0.2 0.22015785764623 0.453554393272021 0.9239 0.9914 1037267 TimTec1_005411 CC(=O)Nc1ccc(cc1)S(=O)(=O)N2CCCCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 F22 compound treatment 0.667 0.689 1.62 0.75 0.761 2.09 0.629 0.64915785764623 1.33735130515131 2.914 0.9834 1160915 TimTec1_005412 Cc1cccc(c1C)n2c(CSc3nc4ccccc4[nH]3)nc5ccccc5c2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 F23 mock treatment 0.043 0.0647 0.15 -0.045 -0.0345 -0.09 -0.077 -0.0568421423537703 -0.117102354025326 -0.0345 -0.161 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 F24 mock treatment 0.08 0.102 0.24 0.0 0.0105 0.03 -0.027 -0.0068421423537703 -0.0140957209391624 0.1467 0.6078 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 G01 compound treatment 0.432 0.454 1.07 0.391 0.402 1.1 0.037 0.0571578576462297 0.117752769411127 1.3211 0.8582 3086066 TimTec1_005413 CCC(C)C(NCc1c(O)ccc2c(C)cc(=O)oc12)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 G02 compound treatment 0.071 0.0927 0.22 -0.086 -0.0755 -0.21 0.212 0.23215785764623 0.4782759852127 0.2823 0.4996 3212809 TimTec1_005414 COC(=O)n1c(SC)nc2ccccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 G03 compound treatment 0.217 0.239 0.56 -0.043 -0.0325 -0.09 -0.147 -0.12684214235377 -0.261311640345955 0.1218 0.1947 1428822 TimTec1_005415 CC(C)c1ccccc1NC(=O)CN2C(=O)c3ccccc3C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 G04 compound treatment 0.167 0.189 0.44 0.0 0.0105 0.03 0.037 0.0571578576462297 0.117752769411127 0.3409 0.7411 1673731 TimTec1_005416 C=CCN(CC=C)C(=S)Oc1ccc(cc1)C(=O)Nc2cccc3ccccc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 G05 compound treatment 1.308 1.33 2.73 1.636 1.65 3.47 1.207 1.22715785764623 2.30042273180618 4.9087 0.9857 3212810 TimTec1_005417 NNC(=O)c1cc(nn1c2ccccc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 G06 compound treatment 0.12 0.142 0.33 0.074 0.0845 0.23 0.243 0.26315785764623 0.542140097726122 0.6395 0.944 3086070 TimTec1_005418 COC(=O)Nc1ccc(Br)cn1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 G07 compound treatment 0.375 0.397 0.93 0.125 0.136 0.37 -0.034 -0.0138421423537703 -0.0285166495712253 0.7373 0.7336 3212811 TimTec1_005419 CN/1N(C(=NC(=O)\C1=C/c2ccc(O)cc2)C)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 G08 compound treatment 0.333 0.355 0.83 0.227 0.238 0.65 0.097 0.11715785764623 0.241360729114524 0.9979 0.9185 1496851 TimTec1_005420 CCSc1nc2-c3ccccc3CC4(CCCCC4)c2c(=O)n1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 G09 compound treatment 0.667 0.689 1.62 0.348 0.359 0.99 0.471 0.49115785764623 1.01185034459903 2.0883 0.9717 3212812 TimTec1_005421 CC1SC2=NNC(=CN2C1=O)c3ccc(Cl)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 G10 compound treatment 0.5 0.522 1.23 0.5 0.511 1.4 0.758 0.77815785764623 1.60310841851361 2.444 0.9941 1578108 TimTec1_005422 CC(=O)Oc1ccc(cc1)c2nc3ccccc3c(=O)o2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 G11 compound treatment 0.208 0.23 0.54 0.136 0.147 0.4 0.059 0.0791578576462297 0.163075687969039 0.6385 0.9211 1637150 TimTec1_005423 Cc1ccc(cc1)S(=O)(=O)NCCC(=O)Oc2cc3oc(=O)c4CCCCc4c3cc2Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 G12 compound treatment -0.031 -0.00935 -0.02 0.125 0.136 0.37 0.128 0.14815785764623 0.305224841627945 0.3786 0.7853 1014256 TimTec1_005424 c1c([nH]c2ccccc12)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 G13 compound treatment 0.778 0.8 1.88 -0.043 -0.0325 -0.09 1.667 1.68715785764623 2.63988733451781 2.5587 0.7891 1442327 TimTec1_005425 CCc1cc(C(=O)Cc2nc(C)cs2)c(O)cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 G14 compound treatment 0.211 0.233 0.55 0.4 0.411 1.13 0.771 0.79115785764623 1.62989014311601 1.9083 0.928 3212813 TimTec1_005426 CCOc1cc(/C=N/CCN2Cc3ccccc3C2=O)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 G15 compound treatment -0.083 -0.0613 -0.14 0.167 0.178 0.49 0.154 0.17415785764623 0.35878829083275 0.4055 0.6513 3086140 TimTec1_005427 COc1ccc(/C=N/S(=O)(=O)c2ccccc2)cc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 G16 compound treatment 0.083 0.105 0.25 0.217 0.228 0.63 0.226 0.24615785764623 0.507117842476826 0.7959 0.9454 3212814 TimTec1_005428 Clc1ccc(NC(=O)CSC(=O)c2ccccc2)nc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 G17 compound treatment 0.208 0.23 0.54 0.227 0.238 0.65 0.103 0.12315785764623 0.253721525084863 0.8352 0.9443 3086142 TimTec1_005429 Oc1n[n+](no1)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 G18 compound treatment -0.04 -0.0183 -0.04 -0.042 -0.0315 -0.09 0.081 0.10115785764623 0.208398606526951 0.0455 0.1981 3212815 TimTec1_005430 COc1cc(/C=N/c2oc(C)c(C)c2C#N)cc(Br)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 G19 compound treatment 1.545 1.57 2.93 0.458 0.469 1.29 0.464 0.48415785764623 0.997429415966965 3.009 0.8983 1400147 TimTec1_005431 Cc1ccccc1OCC(=O)Nc2cc(Sc3ccccn3)cc(c2)S(=O)(=O)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 G20 compound treatment 0.042 0.0637 0.15 0.174 0.185 0.51 -0.118 -0.0978421423537703 -0.20156779315598 0.2628 0.4645 3086144 TimTec1_005432 C(=N/c1nnc2[nH]cnn12)\c3ccco3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 G21 compound treatment 0.5 0.522 1.23 0.217 0.228 0.63 0.182 0.20215785764623 0.416472005361002 1.3099 0.9104 1704603 TimTec1_005433 CCN(CC)C(=O)N1CCc2ccccc2C1CN3C(=O)c4ccccc4C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 G22 compound treatment 0.333 0.355 0.83 0.269 0.28 0.77 -0.229 -0.20884214235377 -0.430242518607264 0.6768 0.558 3212816 TimTec1_005434 CCc1c(C)[nH]c(=S)c(C#N)c1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 G23 mock treatment 0.083 0.105 0.25 0.125 0.136 0.37 -0.054 -0.0338421423537703 -0.0697193028056908 0.3169 0.7013 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 G24 mock treatment -0.034 -0.0123 -0.03 0.16 0.171 0.47 0.175 0.19515785764623 0.402051076728939 0.4859 0.7861 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 H01 compound treatment 0.471 0.493 1.16 0.538 0.549 1.51 0.125 0.14515785764623 0.299044443642775 1.712 0.8895 1451425 TimTec1_005435 CCN(CC)S(=O)(=O)c1cccc(c1)C(=O)Nc2nncs2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 H02 compound treatment 0.24 0.262 0.62 0.481 0.492 1.35 0.021 0.0411578576462297 0.0847906468235548 1.1841 0.7965 3086147 TimTec1_005436 COc1cc(/C=C\2/S\C(=N/c3ccccc3)\N(N(C)C)C2=O)cc(Br)c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 H03 compound treatment 0.057 0.0787 0.19 3.88 3.89 4.57 0.464 0.48415785764623 0.997429415966965 3.323 0.7094 3212817 TimTec1_005437 Cc1cc-2c(cn1)/C(=N\c3ccccc3C)/c4ccccc42 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 H04 compound treatment -0.257 -0.235 -0.55 0.0 0.0105 0.03 -0.067 -0.0468421423537703 -0.0965010274080934 -0.3586 -0.6373 3086149 TimTec1_005438 Clc1ss/c(=N\c2ccccn2)/c1Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 H05 compound treatment 0.375 0.397 0.93 0.226 0.237 0.65 0.455 0.47515785764623 0.978888222011456 1.4792 0.9858 1471924 TimTec1_005439 COC(=O)c1ccc2c(c1)sc3nc(cn32)c4ccc(OC)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 H06 compound treatment -0.116 -0.0943 -0.22 0.0 0.0105 0.03 -0.06 -0.0398421423537703 -0.0820800987760304 -0.1588 -0.6661 3212818 TimTec1_005440 Cc1ccc(/N=C/c2ccc3OCOc3c2)c(Br)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 H07 compound treatment 0.067 0.0887 0.21 -0.125 -0.114 -0.31 0.621 0.64115785764623 1.32087024385752 0.7014 0.5106 1713930 TimTec1_005441 CC(C)C(O)(C#CCN1CCCCC1)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 H08 compound treatment -0.184 -0.162 -0.38 -0.074 -0.0635 -0.17 -0.276 -0.25584214235377 -0.527068753708258 -0.6255 -0.9282 3212819 TimTec1_005442 CC(=O)NC1=NC(=O)/C(=C\c2ccc(Cl)cc2)/S1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 H09 compound treatment -0.111 -0.0893 -0.21 0.13 0.141 0.39 -0.121 -0.10084214235377 -0.20774819114115 -0.0183 -0.0377 1216409 TimTec1_005443 Nc1nnc(SCC(=O)NCc2ccco2)s1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 H10 compound treatment 0.414 0.436 1.02 0.304 0.315 0.86 0.167 0.18715785764623 0.385570015435153 1.3133 0.9414 3212820 TimTec1_005444 Cc1nc(Sc2ccccc2)c3oc4ccccc4c3n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 H11 compound treatment -0.16 -0.138 -0.33 -0.25 -0.239 -0.66 -0.463 -0.44284214235377 -0.91231356145051 -1.0945 -0.9347 1240888 TimTec1_005445 O=C1CSC2(CCCCC2)N1Nc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 H12 compound treatment 0.151 0.173 0.41 0.531 0.542 1.49 -0.084 -0.0638421423537703 -0.131523282657389 1.0177 0.6574 3212821 TimTec1_005446 Clc1ccc(NC(=O)CSC2=NCCS2)nc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 H13 compound treatment 0.0 0.0217 0.05 -0.016 -0.00545 -0.01 0.0 0.0201578576462297 0.0415278609273661 0.0447 0.6636 3212822 TimTec1_005447 COC(=O)C1=C(N)N(C2=C(C1c3ccccc3)C(=O)CCC2)c4cccc(c4)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 H14 compound treatment 0.0 0.0217 0.05 -0.074 -0.0635 -0.17 0.0 0.0201578576462297 0.0415278609273661 -0.0473 -0.2537 1666111 TimTec1_005448 Oc1ccccc1N=c2c(=O)c3ccccc3c2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 H15 compound treatment -0.042 -0.0203 -0.05 0.125 0.136 0.37 0.419 0.43915785764623 0.904723446189418 0.7097 0.7246 3086218 TimTec1_005449 O=C(NC1CC1)/C=C/c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 H16 compound treatment 0.12 0.142 0.33 0.478 0.489 1.34 0.0 0.0201578576462297 0.0415278609273661 0.9914 0.7165 1687122 TimTec1_005450 COc1ccc(cc1)C2CC3(OCCO3)C4(CCCCC4)O2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 H17 compound treatment 0.083 0.105 0.25 0.281 0.292 0.8 0.242 0.26215785764623 0.540079965064398 0.9165 0.9192 3212823 TimTec1_005451 Clc1cccc(/C=C\2/SC(=NC2=O)N3CCCC3)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 H18 compound treatment -0.077 -0.0553 -0.13 0.391 0.402 1.1 -0.171 -0.15084214235377 -0.310754824227314 0.3824 0.3315 1549014 TimTec1_005452 O=C(CSc1nnc2c3ccccc3[nH]c2n1)NCc4ccco4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 H19 compound treatment -0.032 -0.0103 -0.02 0.055 0.0655 0.18 -0.059 -0.0388421423537703 -0.0800199661143071 0.0437 0.2202 1530955 TimTec1_005453 COC(=O)C1=C(N)N(C2=C(C1c3ccccc3)C(=O)CC(C)(C)C2)c4ccc(F)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 H20 compound treatment 0.538 0.56 1.32 0.321 0.332 0.91 0.069 0.0891578576462297 0.183677014586272 1.3921 0.8639 1138726 TimTec1_005454 CCOC(=O)c1ccccc1NCn2c(=S)oc3ccccc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 H21 compound treatment 0.143 0.165 0.39 0.24 0.251 0.69 0.469 0.48915785764623 1.00773007927558 1.2029 0.9395 1258567 TimTec1_005455 OC(=O)c1ccc2C(=O)N(C(=O)c2c1)c3cccc(c3)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 H22 compound treatment 0.552 0.574 1.35 0.5 0.511 1.4 0.568 0.58815785764623 1.21168321278619 2.2886 0.9981 1345011 TimTec1_005456 OC(=O)c1ccccc1NC(=O)c2cc(ccc2Cl)S(=O)(=O)N3CCCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 H23 mock treatment -0.043 -0.0213 -0.05 0.038 0.0485 0.13 -0.111 -0.0908421423537703 -0.187146864523917 -0.06 -0.2552 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 H24 mock treatment 0.019 0.0407 0.1 0.026 0.0365 0.1 -0.079 -0.0588421423537703 -0.121222619348773 0.0432 0.2346 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 I01 compound treatment 0.06 0.0817 0.19 0.08 0.0905 0.25 0.143 0.16315785764623 0.336126831553794 0.4486 0.9748 1452955 TimTec1_005457 CCOC(=O)c1c(oc2ccc(OCC)cc12)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 I02 compound treatment 0.083 0.105 0.25 -0.083 -0.0725 -0.2 0.171 0.19115785764623 0.393810546082046 0.2546 0.5038 1419694 TimTec1_005458 CCCc1ccc2c(N)c(sc2n1)C(=O)c3ccc(Br)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 I03 compound treatment 0.0 0.0217 0.05 0.097 0.108 0.3 0.061 0.0811578576462297 0.167195953292486 0.2966 0.8638 1348330 TimTec1_005459 CCc1ccc(OC(=O)CN2C(=O)c3ccccc3C2=O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 I04 compound treatment 0.143 0.165 0.39 0.045 0.0555 0.15 0.161 0.18115785764623 0.373209219464813 0.5272 0.943 1011570 TimTec1_005460 COc1ccc2oc(=O)cc(C)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 I05 compound treatment 0.346 0.368 0.86 0.381 0.392 1.08 0.036 0.0561578576462297 0.115692636749404 1.1873 0.8571 1591902 TimTec1_005461 NNC(=O)Cc1nc2ccccc2[nH]1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 I06 compound treatment 0.0 0.0217 0.05 0.05 0.0605 0.17 0.0 0.0201578576462297 0.0415278609273661 0.1494 0.8354 3086226 TimTec1_005462 CCCC(=O)n1c(=S)oc2cc(Cl)ccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 I07 compound treatment 0.125 0.147 0.34 -0.043 -0.0325 -0.09 -0.038 -0.0178421423537703 -0.0367571802181184 0.1265 0.3531 3212824 TimTec1_005463 Cc1ccc(cc1)C(=O)/N=c\2/n(C)n(c(C)nc2=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 I08 compound treatment -0.214 -0.192 -0.45 0.524 0.535 1.47 0.214 0.23415785764623 0.482396250536147 0.8653 0.5372 1332287 TimTec1_005464 NC(=O)CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 I09 compound treatment 0.818 0.84 1.98 0.476 0.487 1.34 0.929 0.94915785764623 1.95539110366829 3.0412 0.9861 1228160 TimTec1_005465 O=C(SCc1nc2ccccc2[nH]1)c3ccc(cc3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 I10 compound treatment 0.087 0.109 0.26 0.429 0.44 1.21 0.533 0.55315785764623 1.13957856962587 1.5028 0.8945 3212825 TimTec1_005466 Cc1ccc2cc3/C(=N\C4CCCCC4)/c5ccccc5-c3nc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 I11 compound treatment 0.391 0.413 0.97 0.19 0.201 0.55 0.233 0.25315785764623 0.521538771108889 1.1797 0.9575 3086229 TimTec1_005467 Cc1ccc2nc(NCc3ccccc3)c(/C=N/c4ccc(Cl)cc4)c(=O)n2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 I12 compound treatment -0.143 -0.121 -0.29 -0.19 -0.179 -0.49 -0.514 -0.49384214235377 -1.0173803271984 -1.0369 -0.8892 3212826 TimTec1_005468 COc1ccc(/N=C\2/c3ccccc3-c4nc5ccccc5nc24)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 I13 compound treatment -0.133 -0.111 -0.26 -0.5 -0.489 -1.34 0.519 0.53915785764623 1.11073671236175 -0.2864 -0.1624 1582817 TimTec1_005469 CN(C)Cc1c(C)cc2oc(=O)c3CCCCc3c2c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 I14 compound treatment 0.125 0.147 0.34 0.087 0.0975 0.27 0.032 0.0521578576462297 0.107452106102511 0.416 0.9246 3086232 TimTec1_005470 CCc1ccc(cc1)c2nn(c3ccccc3)c(=S)c4ccccc24 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 I15 compound treatment 0.083 0.105 0.25 0.0 0.0105 0.03 0.593 0.61315785764623 1.26318652932927 0.8882 0.69 3212903 TimTec1_005471 CN(C)c1ccc(/C=N/S(=O)(=O)c2ccccc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 I16 compound treatment 0.138 0.16 0.38 0.227 0.238 0.65 0.107 0.12715785764623 0.261962055731756 0.7449 0.9343 1444311 TimTec1_005472 COC(=O)c1ccc(OC(=O)COC(=O)CN2C(=O)c3ccccc3C2=O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 I17 compound treatment 0.083 0.105 0.25 0.19 0.201 0.55 0.115 0.13515785764623 0.278443117025543 0.621 0.9344 3212904 TimTec1_005473 CSc1c(CC(=O)Nc2ccccc2)n(Cc3ccccc3)c4ccccc14 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 I18 compound treatment 0.455 0.477 1.12 0.333 0.344 0.94 0.207 0.22715785764623 0.467975321904084 1.4626 0.9506 3086235 TimTec1_005474 Fc1ccc(/C=N/c2nnc3[nH]cnn23)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 I19 compound treatment -0.045 -0.0233 -0.05 -0.174 -0.163 -0.45 -0.107 -0.0868421423537703 -0.178906333877024 -0.3943 -0.8104 3212905 TimTec1_005475 CC(C)(C)c1ccc(cc1)c2nc3ccccc3s2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 I20 compound treatment -0.038 -0.0163 -0.04 -0.19 -0.179 -0.49 -0.236 -0.21584214235377 -0.444663447239327 -0.5636 -0.8474 3086300 TimTec1_005476 CCC1(C)OC(=O)N(C1=C)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 I21 compound treatment 0.375 0.397 0.93 0.261 0.272 0.75 0.321 0.34115785764623 0.702830445340537 1.3753 0.9922 3086302 TimTec1_005477 COCc1cc(C)nc2snc(Br)c12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 I22 compound treatment -0.08 -0.0583 -0.14 -0.182 -0.171 -0.47 -0.071 -0.0508421423537703 -0.104741558054986 -0.4117 -0.8206 3212906 TimTec1_005478 Cc1cc(C)c2c(N)c(sc2n1)C(=O)OC=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 I23 mock treatment 0.087 0.109 0.26 -0.071 -0.0605 -0.17 0.103 0.12315785764623 0.253721525084863 0.1982 0.4996 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 I24 mock treatment 0.0 0.0217 0.05 -0.065 -0.0545 -0.15 0.091 0.11115785764623 0.228999933144184 0.0752 0.2704 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 J01 compound treatment 1.02 1.04 2.43 0.5 0.511 1.4 0.333 0.35315785764623 0.727552037281216 2.6313 0.9085 1654696 TimTec1_005479 CC(C)C1N(CCN1S(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 J02 compound treatment 0.08 0.102 0.24 0.174 0.185 0.51 0.167 0.18715785764623 0.385570015435153 0.6534 0.9603 3086304 TimTec1_005480 FC(F)(F)COc1nc(nc(n1)N2CCN(CC2)c3ccccc3)N4CCCCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 J03 compound treatment -0.12 -0.0983 -0.23 0.364 0.375 1.03 0.214 0.23415785764623 0.482396250536147 0.7391 0.6372 1724083 TimTec1_005481 NC1=C(C#N)C(C2=C(CCCC2=O)N1c3ccccc3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 J04 compound treatment -0.172 -0.15 -0.35 -0.037 -0.0265 -0.07 -0.3 -0.27984214235377 -0.576511937589616 -0.579 -0.8512 3086306 TimTec1_005482 CCCCc1c(C)c2ccc(OCC=C)cc2oc1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 J05 compound treatment -0.25 -0.228 -0.54 -0.045 -0.0345 -0.09 -0.103 -0.0828421423537703 -0.170665803230131 -0.4633 -0.8107 3212907 TimTec1_005483 COC(=O)CSC1=NC(=O)/C(=C/c2ccc(OC)cc2)/S1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 J06 compound treatment -0.304 -0.282 -0.66 -0.36 -0.349 -0.96 -0.333 -0.31284214235377 -0.644496315426484 -1.31 -0.9823 3086308 TimTec1_005484 Brc1cc2OCOc2cc1/C=N/c3c(nc4ccccn34)c5ccco5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 J07 compound treatment -0.727 -0.705 -1.66 -0.6 -0.589 -1.62 -0.769 -0.74884214235377 -1.54271415593783 -2.7838 -0.9995 3212908 TimTec1_005485 Clc1ccc(Oc2ccc(/N=C/c3ccc(I)o3)cc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 J08 compound treatment -0.043 -0.0213 -0.05 -0.16 -0.149 -0.41 -0.452 -0.43184214235377 -0.889652102171554 -0.7797 -0.7947 3212909 TimTec1_005486 CC(=O)NC1=NC(=O)/C(=C\c2ccc(C)cc2)/S1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 J09 compound treatment 0.231 0.253 0.59 0.364 0.375 1.03 0.567 0.58715785764623 1.20962308012446 1.6357 0.9646 3086311 TimTec1_005487 CCn1c2ccccc2c3cc(/C=N/c4ccc(Cl)cc4)ccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 J10 compound treatment 0.15 0.172 0.4 0.0 0.0105 0.03 -0.104 -0.0838421423537703 -0.172725935891855 0.1501 0.3411 1618704 TimTec1_005488 Cc1cc(=O)oc2c(C)c(O)c(CC=C)cc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 J11 compound treatment 0.167 0.189 0.44 0.273 0.284 0.78 0.105 0.12515785764623 0.25784179040831 0.8549 0.9163 1654232 TimTec1_005489 CN(CP(=O)(O)CN1CCOCC1)S(=O)(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 J12 compound treatment 0.185 0.207 0.49 0.5 0.511 1.4 0.404 0.42415785764623 0.873821456263569 1.5951 0.9259 3212910 TimTec1_005490 Clc1ccc(cc1)N2C(=C)C3(CCCCC3)OC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 J13 compound treatment 1.605 1.63 2.97 0.5 0.511 1.4 0.885 0.90515785764623 1.86474526655246 3.6026 0.9534 3212911 TimTec1_005491 OCCn/1c(cs\c1=N/c2ccccc2)c3cccc(c3)N4C(=O)c5ccccc5C4=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 J14 compound treatment 0.32 0.342 0.8 0.091 0.102 0.28 0.414 0.43415785764623 0.894422782880802 1.1415 0.9247 3086315 TimTec1_005492 OCCn/1c(cs\c1=N/c2cccc(c2)C(F)(F)F)c3ccc(cc3)S(=O)(=O)N4CCCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 J15 compound treatment 0.25 0.272 0.64 0.318 0.329 0.9 0.222 0.24215785764623 0.498877311829933 1.1782 0.971 1655602 TimTec1_005493 CCOC(=O)C(Cc1ccc(NC(=O)c2ccccc2)cc1)N3C(=O)c4ccccc4C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 J16 compound treatment 0.207 0.229 0.54 0.111 0.122 0.33 -0.032 -0.0118421423537703 -0.0243963842477787 0.4893 0.7722 1386199 TimTec1_005494 CC1(C)OC(=O)N(CCCC(=O)O)C1(C)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 J17 compound treatment -0.08 -0.0583 -0.14 0.043 0.0535 0.15 -0.1 -0.0798421423537703 -0.164485405244961 -0.0893 -0.3435 1068676 TimTec1_005495 Cc1ccc(cc1)S(=O)(=O)C=C(c2ccccc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 J18 compound treatment 0.0 0.0217 0.05 0.136 0.147 0.4 -0.1 -0.0798421423537703 -0.164485405244961 0.1669 0.3812 3086318 TimTec1_005496 CCOC(=O)C1=C(NC(=S)NC1c2cccc(OC)c2O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 J19 compound treatment 0.409 0.431 1.01 0.286 0.297 0.81 0.0 0.0201578576462297 0.0415278609273661 1.0793 0.8298 1433302 TimTec1_005497 COc1cccc(c1)c2nn(CN3CCCC3)c(=S)n2C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 J20 compound treatment 0.409 0.431 1.01 0.381 0.392 1.08 0.4 0.42015785764623 0.865580925616676 1.7058 0.996 3212912 TimTec1_005498 COc1ccc(CN(C2CC(=O)N(C2=O)c3ccccc3)C(=O)/C=C/C(=O)O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 J21 compound treatment -0.581 -0.559 -1.32 -0.591 -0.58 -1.59 -0.515 -0.49484214235377 -1.01944045986012 -2.2691 -0.9843 3086320 TimTec1_005499 CCOC(=O)c1c(/N=C/c2c(O)ccc3ccccc23)sc4CCCc14 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 J22 compound treatment 0.286 0.308 0.72 -0.091 -0.0805 -0.22 -0.041 -0.0208421423537703 -0.0429375782032882 0.2654 0.3502 3212913 TimTec1_005500 CCOc1cc(/C=c/2\sc3nc4c(C)c(C)ccc4n3c2=O)cc(Cl)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 J23 mock treatment 0.136 0.158 0.37 -0.167 -0.156 -0.43 -0.016 0.0041578576462297 0.00856573833979366 -0.0291 -0.0513 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 J24 mock treatment -0.042 -0.0203 -0.05 -0.238 -0.227 -0.62 0.026 0.0461578576462297 0.0950913101321712 -0.3336 -0.5261 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 K01 compound treatment 0.362 0.384 0.9 0.462 0.473 1.3 0.571 0.59115785764623 1.21786361077136 1.9739 0.9889 1526103 TimTec1_005501 CC(=O)Oc1ccc2oc(c(C(=O)O)c2c1)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 K02 compound treatment 0.321 0.343 0.81 0.32 0.331 0.91 0.784 0.80415785764623 1.65667186771841 1.9462 0.9475 1186869 TimTec1_005502 COc1ccccc1C(=O)Nc2ccccn2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 K03 compound treatment 0.24 0.262 0.62 -0.043 -0.0325 -0.09 -0.081 -0.0608421423537703 -0.125342884672219 0.2315 0.3649 3212914 TimTec1_005503 O=C(NC(=S)NC1CCCC1)/C=C/c2ccc3OCOc3c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 K04 compound treatment 0.0 0.0217 0.05 -0.087 -0.0765 -0.21 0.286 0.30615785764623 0.630725802180222 0.2723 0.4084 3086394 TimTec1_005504 Cc1ccc(cc1)S(=O)(=O)N=C2NCN(CN2)c3ccc(Cl)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 K05 compound treatment 1.652 1.67 3.01 1.045 1.06 2.84 0.759 0.77915785764623 1.60516855117533 4.3017 0.9698 1131736 TimTec1_005505 COc1ccc(cc1OC)c2c(C)nn(c2NC(=O)C)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 K06 compound treatment 0.031 0.0527 0.12 0.25 0.261 0.72 0.393 0.41315785764623 0.851159996984613 0.9763 0.8724 1007406 TimTec1_005506 COc1ccc(OC(=O)c2ccc(Cl)cc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 K07 compound treatment 0.061 0.0827 0.19 0.0 0.0105 0.03 -0.071 -0.0508421423537703 -0.104741558054986 0.0685 0.3076 3212915 TimTec1_005507 Clc1ccccc1C(=O)N=C2NCCCCCN2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 K08 compound treatment 0.12 0.142 0.33 0.217 0.228 0.63 0.012 0.0321578576462297 0.0662494528680453 0.5916 0.8314 1323784 TimTec1_005508 Cc1cccc(c1)S(=O)(=O)N2CCSC2c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 K09 compound treatment -0.037 -0.0153 -0.04 -0.043 -0.0325 -0.09 -0.45 -0.42984214235377 -0.885531836848108 -0.5836 -0.6552 1116167 TimTec1_005509 Cn1c(=O)n(C)c2nc(Br)n(CC(=O)c3ccccc3)c2c1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 K10 compound treatment 0.583 0.605 1.42 0.792 0.803 2.21 0.656 0.67615785764623 1.39297488701783 2.8986 0.9757 1464973 TimTec1_005510 OC(=O)c1cc(c2ccccc2)c(cn1)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 K11 compound treatment 0.56 0.582 1.37 0.375 0.386 1.06 0.471 0.49115785764623 1.01185034459903 1.9858 0.9906 3212916 TimTec1_005511 Cc1ccc2nc(Nc3ccc(Cl)cc3)c(/C=N/O)c(=O)n2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 K12 compound treatment 0.067 0.0887 0.21 0.04 0.0505 0.14 0.075 0.0951578576462297 0.196037810556612 0.3138 0.9863 3086399 TimTec1_005512 Cc1cccc2nc3/C(=N\c4ccccc4)/c5ccccc5-c3nc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 K13 compound treatment 0.255 0.277 0.65 0.115 0.126 0.34 0.069 0.0891578576462297 0.183677014586272 0.681 0.897 1486848 TimTec1_005513 CCCc1cc2c(=O)c(coc2cc1O)c3nc4ccccc4n3C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 K14 compound treatment 0.037 0.0587 0.14 0.04 0.0505 0.14 -0.053 -0.0328421423537703 -0.0676591701439675 0.1208 0.5831 3086401 TimTec1_005514 CSc1cccc2c(SC)cccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 K15 compound treatment 0.435 0.457 1.07 0.48 0.491 1.35 1.154 1.17415785764623 2.25287587335365 2.6991 0.9515 3212917 TimTec1_005515 C(N1CCN(CC1)/N=C/c2ccncc2)c3cccc4ccccc34 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 K16 compound treatment -0.042 -0.0203 -0.05 0.24 0.251 0.69 0.0 0.0201578576462297 0.0415278609273661 0.3938 0.5696 3086404 TimTec1_005516 O=c1/c(=C/C=C/c2ccccc2)/sc3nc4ccccc4n13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 K17 compound treatment 0.043 0.0647 0.15 0.048 0.0585 0.16 -0.063 -0.0428421423537703 -0.0882604967612002 0.1297 0.5443 1919931 TimTec1_005517 Sc1nnc(o1)C2(CCCC2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 K18 compound treatment 0.2 0.222 0.52 0.136 0.147 0.4 0.069 0.0891578576462297 0.183677014586272 0.6396 0.9351 3212918 TimTec1_005518 Cc1ccc(cc1)C2=C/C(=C/c3c(O)ccc4ccccc34)/C(=O)O2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 K19 compound treatment 0.59 0.612 1.44 0.136 0.147 0.4 0.412 0.43215785764623 0.890302517557355 1.5772 0.9068 3086406 TimTec1_005519 COc1ccc(cc1)N2C(=O)CC(S/C(=N/c3ccccc3)/N)C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 K20 compound treatment 0.269 0.291 0.68 -0.5 -0.489 -1.34 0.0 0.0201578576462297 0.0415278609273661 -0.3577 -0.237 3212919 TimTec1_005520 COc1ccc(OCCNS(=O)(=O)c2ccc3c(c2)oc4ccccc43)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 K21 compound treatment 0.4 0.422 0.99 0.304 0.315 0.86 0.176 0.19615785764623 0.404111209390662 1.305 0.9482 3086408 TimTec1_005521 Cc1ccccc1C2C(=C(N)SC(=C2C#N)N)C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 K22 compound treatment 0.25 0.272 0.64 0.0 0.0105 0.03 0.0 0.0201578576462297 0.0415278609273661 0.4097 0.639 3212920 TimTec1_005522 COc1ccc(cc1)C(=O)[C@@H]2[C@@H](c3ccccc3F)C(C#N)(C#N)[C@H]4C=Cc5ccccc5N24 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 K23 mock treatment 0.042 0.0637 0.15 0.083 0.0935 0.26 0.029 0.0491578576462297 0.101271708117341 0.2933 0.9334 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 K24 mock treatment 0.059 0.0807 0.19 0.154 0.165 0.45 0.422 0.44215785764623 0.910903844174588 0.8965 0.8666 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 L01 compound treatment 0.561 0.583 1.37 0.321 0.332 0.91 0.135 0.15515785764623 0.319645770260008 1.5019 0.8958 3212921 TimTec1_005523 Oc1ccc(Br)cc1/C=N/c2ccc3nc(SCC(=O)Nc4ccccc4)sc3c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 L02 compound treatment -0.346 -0.324 -0.76 -0.5 -0.489 -1.34 -0.189 -0.16884214235377 -0.347837212138333 -1.4178 -0.8946 3086411 TimTec1_005524 Fc1cccc(c1)N2C(=O)/C(=C/C=C/c3ccccc3)/SC2=S 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 L03 compound treatment -0.04 -0.0183 -0.04 0.042 0.0525 0.14 0.171 0.19115785764623 0.393810546082046 0.2858 0.6778 3086413 TimTec1_005525 NC1=C(C#N)C(c2ccsc2)c3ccc4ccccc4c3O1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 L04 compound treatment 0.038 0.0597 0.14 -0.174 -0.163 -0.45 0.367 0.38715785764623 0.797596547779808 0.2822 0.3047 1682053 TimTec1_005526 Cc1ccc2nc(cn2c1)c3ccc(O)c(O)c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 L05 compound treatment 0.333 0.355 0.83 0.091 0.102 0.28 0.088 0.10815785764623 0.222819535159014 0.7714 0.85 1536268 TimTec1_005527 Cc1ccc(cc1)N2C(=C(C#N)C(C3=C2CC(C)(C)CC3=O)c4ccccc4)N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 L06 compound treatment -0.24 -0.218 -0.51 0.043 0.0535 0.15 -0.154 -0.13384214235377 -0.275732568978018 -0.3708 -0.6167 3211217 TimTec1_005528 CC1(C)NN1CCCN2NC2(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 L07 compound treatment 0.2 0.222 0.52 0.36 0.371 1.02 0.171 0.19115785764623 0.393810546082046 1.1163 0.9227 1273515 TimTec1_005529 OC(=O)c1cc(Cl)c(Cl)cc1C(=O)Nc2ccc(Oc3ccccc3)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 L08 compound treatment 0.375 0.397 0.93 0.292 0.303 0.83 0.097 0.11715785764623 0.241360729114524 1.158 0.9098 1548568 TimTec1_005530 C=CCNC(=O)C1CC1(c2ccccc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 L09 compound treatment 1.0 1.02 2.4 0.325 0.336 0.92 1.065 1.08515785764623 2.16801315168172 3.1716 0.9424 3211218 TimTec1_005531 Cc1ccc2nc(sc2c1)c3ccc(/N=C\c4ccc[nH]4)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 L10 compound treatment 0.731 0.753 1.77 0.417 0.428 1.17 0.333 0.35315785764623 0.727552037281216 2.1206 0.9442 1209920 TimTec1_005532 OCN1C(C(=C(O)C1=O)C(=O)c2ccccc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 L11 compound treatment -0.765 -0.743 -1.75 -0.308 -0.297 -0.82 -0.78 -0.75984214235377 -1.56537561521679 -2.3853 -0.9598 1148781 TimTec1_005533 CCN(CC)C(=O)c1ccc(o1)C(=O)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 L12 compound treatment 0.459 0.481 1.13 0.56 0.571 1.57 -0.114 -0.0938421423537703 -0.193327262509087 1.4463 0.7445 3211219 TimTec1_005534 CCc1c(C)[nH]c(C(=O)OCc2ccccc2)c1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 L13 compound treatment -0.548 -0.526 -1.24 -0.414 -0.403 -1.11 -0.417 -0.39684214235377 -0.817547459011239 -1.8269 -0.9864 1175161 TimTec1_005535 O=P(CCN1CCOCC1)(c2ccccc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 L14 compound treatment -0.154 -0.132 -0.31 0.154 0.165 0.45 0.25 0.27015785764623 0.556561026358185 0.4026 0.515 3086492 TimTec1_005536 OC(=O)c1ccc(/N=C/c2ccc(OC(=O)c3sc4ccccc4c3Cl)cc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 L15 compound treatment 0.043 0.0647 0.15 0.042 0.0525 0.14 -0.039 -0.0188421423537703 -0.0388173128798417 0.1488 0.6975 3211220 TimTec1_005537 CCOC(=O)CC1=C(C#N)C(C(=C(N)O1)C(=O)OCC)c2cccnc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 L16 compound treatment -0.074 -0.0523 -0.12 -0.042 -0.0315 -0.09 0.231 0.25115785764623 0.517418505785442 0.1777 0.3298 1174009 TimTec1_005538 CCCSc1nnc2c3ccccc3n(Cc4ccccc4)c2n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 L17 compound treatment 0.087 0.109 0.26 0.182 0.193 0.53 0.0 0.0201578576462297 0.0415278609273661 0.477 0.8098 3211221 TimTec1_005539 COc1cc(/C=C/2\S/C(=N\c3ccccc3)/N(C2=O)c4ccccc4)cc(OC)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 L18 compound treatment -0.156 -0.134 -0.32 -0.13 -0.119 -0.33 -0.06 -0.0398421423537703 -0.0820800987760304 -0.4194 -0.9058 3211222 TimTec1_005540 CC(=O)N1c2ccccc2C3=NNC(=S)NC13O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 L19 compound treatment -0.519 -0.497 -1.17 -0.308 -0.297 -0.82 -0.297 -0.27684214235377 -0.570331539604446 -1.4767 -0.9608 3086496 TimTec1_005541 COc1cc(/C=N/c2ccc(\N=C\c3ccc(OC(=O)C)c(OC)c3)cc2)ccc1OC(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 L20 compound treatment 0.333 0.355 0.83 -0.069 -0.0585 -0.16 0.444 0.46415785764623 0.9562267627325 0.941 0.7357 3211223 TimTec1_005542 O=C/1N(C2CCCC2)/C(=N\c3ccccc3)/S\C1=C\c4c[nH]c5ccccc45 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 L21 compound treatment 0.216 0.238 0.56 0.615 0.626 1.72 0.14 0.16015785764623 0.329946433568625 1.5056 0.8195 1270230 TimTec1_005543 COC(=O)C1=C(N)N(C2=C(C1c3ccc(OC)cc3)C(=O)CCC2)c4ccc(C)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 L22 compound treatment -0.371 -0.349 -0.82 -0.308 -0.297 -0.82 -0.512 -0.49184214235377 -1.01326006187495 -1.5314 -0.9947 3086498 TimTec1_005544 CC(C)/C=N/N1C(C(C)C)C(C#N)(C#N)C(=C1N)C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 L23 mock treatment 0.081 0.103 0.24 -0.037 -0.0265 -0.07 -0.028 -0.0078421423537703 -0.0161558536008856 0.0881 0.3487 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 L24 mock treatment 0.154 0.176 0.41 0.034 0.0445 0.12 -0.092 -0.0718421423537703 -0.148004343951175 0.2238 0.4911 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 M01 compound treatment 0.548 0.57 1.34 0.185 0.196 0.54 1.438 1.45815785764623 2.4854609611712 2.5189 0.8763 1414805 TimTec1_005545 CC(NC(=O)OCc1ccccc1)C(=O)Oc2cc3oc(=O)c(Cl)c(C)c3cc2Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 M02 compound treatment 0.308 0.33 0.78 0.136 0.147 0.4 0.226 0.24615785764623 0.507117842476826 0.973 0.9631 3086501 TimTec1_005546 CCOC(=O)C1=C(CSc2nc(CC)c(C)cc2C#N)OC(=C(C#N)C1c3ccc(F)cc3)N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 M03 compound treatment -0.333 -0.311 -0.73 -0.333 -0.322 -0.89 -0.333 -0.31284214235377 -0.644496315426484 -1.3065 -0.9914 1514197 TimTec1_005547 Cc1cccc(NCN2C(=O)CSC2=O)c1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 M04 compound treatment -0.071 -0.0493 -0.12 0.079 0.0895 0.25 -0.111 -0.0908421423537703 -0.187146864523917 -0.033 -0.1 1084346 TimTec1_005548 CCOC(=O)Cc1nc2ccccc2[nH]1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 M05 compound treatment 0.125 0.147 0.34 0.0 0.0105 0.03 -0.3 -0.27984214235377 -0.576511937589616 -0.1169 -0.1739 1367503 TimTec1_005549 CC(C)C(NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc2ccc3c4CCCCc4c(=O)oc3c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 M06 compound treatment -0.043 -0.0213 -0.05 0.15 0.161 0.44 0.125 0.14515785764623 0.299044443642775 0.3984 0.7442 1003422 TimTec1_005550 CC(=O)Oc1ccc(cc1)C(=O)c2ccc(OC(=O)C)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 M07 compound treatment 0.042 0.0637 0.15 0.08 0.0905 0.25 0.333 0.35315785764623 0.727552037281216 0.6501 0.8299 3085493 TimTec1_005551 CC1=C(N(N/C(=N\CC=C)/S1)c2ccc3OCCOc3c2)C(=O)Nc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 M08 compound treatment 0.043 0.0647 0.15 0.19 0.201 0.55 -0.117 -0.0968421423537703 -0.199507660494257 0.2908 0.4802 1442839 TimTec1_005552 OCCN1CCN(CC1)C(=O)Nc2cccc(Cl)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 M09 compound treatment 0.308 0.33 0.78 0.065 0.0755 0.21 0.593 0.61315785764623 1.26318652932927 1.2969 0.8665 1468923 TimTec1_005553 CCOC(=O)c1c(N)cc2[nH]c(=S)[nH]c(=O)c2c1c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 M10 compound treatment 0.04 0.0617 0.15 -0.045 -0.0345 -0.09 0.103 0.12315785764623 0.253721525084863 0.1756 0.5715 3085496 TimTec1_005554 Cc1ccccc1c2nccc3ccccc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 M11 compound treatment 0.238 0.26 0.61 0.237 0.248 0.68 0.314 0.33415785764623 0.688409516708474 1.1428 0.9986 1298715 TimTec1_005555 CCOC(=O)NS(=O)(=O)c1ccc(C)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 M12 compound treatment 0.261 0.283 0.66 0.435 0.446 1.22 0.111 0.13115785764623 0.27020258637865 1.2467 0.8785 3211224 TimTec1_005556 Cc1ccc-2c(c1)/C(=C/c3ccncc3)/c4cc5ccccc5nc42 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 M13 compound treatment 0.902 0.924 2.17 0.2 0.211 0.58 0.414 0.43415785764623 0.894422782880802 2.1049 0.8698 1313295 TimTec1_005557 Cc1c(OCC(=O)OCc2ccccc2)ccc3c4ccccc4c(=O)oc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 M14 compound treatment 0.115 0.137 0.32 0.208 0.219 0.6 -0.185 -0.16484214235377 -0.33959668149144 0.3362 0.4418 1489666 TimTec1_005558 COC(=O)C(C)N(C(=O)c1c(F)cccc1F)c2c(C)cccc2C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 M15 compound treatment 0.0 0.0217 0.05 0.0 0.0105 0.03 -0.037 -0.0168421423537703 -0.0346970475563951 0.0261 0.3833 1632514 TimTec1_005559 Clc1ccccc1N2C(=O)CC(Nc3ccccc3)C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 M16 compound treatment -0.393 -0.371 -0.87 -0.184 -0.173 -0.48 -0.148 -0.12784214235377 -0.263371773007679 -0.9316 -0.905 3085499 TimTec1_005560 CCOC(=O)CSC1=NC(=O)/C(=C\c2ccc(Cl)cc2)/S1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 M17 compound treatment 0.125 0.147 0.34 -0.026 -0.0155 -0.04 0.28 0.30015785764623 0.618365006209883 0.5317 0.7495 3211225 TimTec1_005561 CC1(C)OC(=O)N(Cc2ccccc2)C1=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 M18 compound treatment 0.136 0.158 0.37 0.263 0.274 0.75 0.308 0.32815785764623 0.676048720738135 1.0384 0.9643 1242728 TimTec1_005562 Cc1ccc(NS(=O)(=O)c2ccc(cc2)N3C(=O)c4ccccc4C3=O)cc1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 M19 compound treatment -0.083 -0.0613 -0.14 -0.13 -0.119 -0.33 -0.414 -0.39384214235377 -0.81136706102607 -0.7413 -0.8356 1175444 TimTec1_005563 CCOc1ccc2nc(SCc3c[nH]c4ccccc34)sc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 M20 compound treatment 0.0 0.0217 0.05 0.045 0.0555 0.15 -0.091 -0.0708421423537703 -0.145944211289452 0.0333 0.1531 1133231 TimTec1_005564 Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)NCc2ccccn2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 M21 compound treatment -0.222 -0.2 -0.47 -0.065 -0.0545 -0.15 0.172 0.19215785764623 0.395870678743769 -0.1299 -0.2051 3085503 TimTec1_005565 COc1cc(/C=N/c2c(nc3ccccn23)c4ccc(O)c(OC)c4)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 M22 compound treatment -0.115 -0.0933 -0.22 0.1 0.111 0.3 -0.393 -0.37284214235377 -0.768104275129881 -0.3949 -0.462 3211226 TimTec1_005566 CC(=O)N1CC=C2[C@H](C1)[C@@H](c3ccc(F)cc3F)C(C#N)(C#N)C(=C2C#N)N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 M23 mock treatment 0.091 0.113 0.27 0.182 0.193 0.53 0.226 0.24615785764623 0.507117842476826 0.7512 0.964 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 M24 mock treatment -0.043 -0.0213 -0.05 0.042 0.0525 0.14 -0.03 -0.0098421423537703 -0.0202761189243322 0.0427 0.2766 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 N01 compound treatment 0.095 0.117 0.27 0.292 0.303 0.83 0.44 0.46015785764623 0.947986232085607 1.1857 0.9189 2116249 TimTec1_005567 O=C/1NC(=S)N(C(=O)\C1=C\c2c[nH]c3ccccc23)c4cccc5ccccc45 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 N02 compound treatment -0.208 -0.186 -0.44 -0.136 -0.125 -0.34 -0.25 -0.22984214235377 -0.473505304503453 -0.7255 -0.9917 1630568 TimTec1_005568 CC(=Cc1c(O)nc2ccccn2c1=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 N03 compound treatment 0.2 0.222 0.52 0.348 0.359 0.99 0.63 0.65015785764623 1.33941143781303 1.6432 0.943 1455275 TimTec1_005569 CCOC(=O)CCC1(CCC(=O)OCC)c2ccccc2-c3nc4ccccc4cc31 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 N04 compound treatment -0.145 -0.123 -0.29 -0.043 -0.0325 -0.09 0.321 0.34115785764623 0.702830445340537 0.1868 0.2439 1423540 TimTec1_005570 CCNC(=O)C1CN(C(=O)C1)c2ccc(C)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 N05 compound treatment -0.2 -0.178 -0.42 0.045 0.0555 0.15 -0.16 -0.13984214235377 -0.288093364948358 -0.3204 -0.6031 3211227 TimTec1_005571 S/C(=C(/C(=O)c1ccccc1)\[n+]2ccccc2)/Nc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 N06 compound treatment 0.619 0.641 1.51 0.909 0.92 2.53 0.724 0.74415785764623 1.53306390801502 3.214 0.9688 3085508 TimTec1_005572 CCOC(=O)Cn/1c(cs\c1=N/c2ccc(F)cc2)c3ccc(Cl)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 N07 compound treatment 0.136 0.158 0.37 0.143 0.154 0.42 0.481 0.50115785764623 1.03245167121626 1.0538 0.8966 3211228 TimTec1_005573 S=c1[nH]nc([nH]1)C2CCCCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 N08 compound treatment 0.083 0.105 0.25 0.5 0.511 1.4 0.121 0.14115785764623 0.290803912995882 1.12 0.7704 1670836 TimTec1_005574 COc1ccc2C(=O)C(CCc2c1C)C3(O)C(=O)N(C)c4ccccc43 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 N09 compound treatment -0.444 -0.422 -0.99 -0.364 -0.353 -0.97 -0.189 -0.16884214235377 -0.347837212138333 -1.3352 -0.9322 2116264 TimTec1_005575 Cc1[nH]c2ccccc2c1/C=N/c3ccc(\N=C\c4c(C)[nH]c5ccccc45)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 N10 compound treatment 0.429 0.451 1.06 0.091 0.102 0.28 0.323 0.34315785764623 0.706950710663984 1.1813 0.9056 1703166 TimTec1_005576 Cn1c(SCC(=O)N2CCCCC2)nc3n(C)c(=O)n(C)c(=O)c13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 N11 compound treatment -0.125 -0.103 -0.24 -0.261 -0.25 -0.69 -0.235 -0.21484214235377 -0.442603314577603 -0.7932 -0.9293 3211229 TimTec1_005577 COc1ccc(cc1)n2nc(C#N)c(N)c(C#N)c2=N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 N12 compound treatment 0.292 0.314 0.74 0.619 0.63 1.73 0.41 0.43015785764623 0.886182252233909 1.9364 0.9314 3085531 TimTec1_005578 O=C(Cn1nnc2ccccc12)C3CC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 N13 compound treatment 1.136 1.16 2.56 0.5 0.511 1.4 0.815 0.83515785764623 1.72053598023183 3.2795 0.9685 1157884 TimTec1_005579 Cc1ccc(cc1C)c2csc(Nc3ccc4OCOc4c3)n2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 N14 compound treatment 0.16 0.182 0.43 -0.455 -0.444 -1.22 0.138 0.15815785764623 0.325826168245178 -0.2702 -0.2025 1380401 TimTec1_005580 CCOc1ccc(cc1)N2C(=O)CC(N(Cc3ccc(Cl)cc3)C(=O)c4ccc(Cl)cc4)C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 N15 compound treatment 0.208 0.23 0.54 0.5 0.511 1.4 0.655 0.67515785764623 1.39091475435611 1.9249 0.9399 3085535 TimTec1_005581 OC(=O)CN1C(=O)/C(=C\c2ccsc2)/SC1=S 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 N16 compound treatment 0.64 0.662 1.56 0.5 0.511 1.4 0.091 0.11115785764623 0.228999933144184 1.8408 0.8733 3211425 TimTec1_005582 Oc1ccccc1/C=N/c2ccc3nc(SCC(=O)NCCOc4ccccc4)sc3c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 N17 compound treatment -0.04 -0.0183 -0.04 -0.08 -0.0695 -0.19 -0.077 -0.0568421423537703 -0.117102354025326 -0.2027 -0.889 1583377 TimTec1_005583 CC1CN(CN2C(=O)c3ccccc3C2=O)CC(C)O1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 N18 compound treatment -0.05 -0.0283 -0.07 0.05 0.0605 0.17 -0.111 -0.0908421423537703 -0.187146864523917 -0.0505 -0.1949 1137144 TimTec1_005584 Nc1nnc(CCN2CCCCC2)s1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 N19 compound treatment 0.182 0.204 0.48 0.2 0.211 0.58 -0.03 -0.0098421423537703 -0.0202761189243322 0.5989 0.797 3211426 TimTec1_005585 CC1=C(C(NC(=O)N1)c2ccc3OCOc3c2)C(=O)OCC(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 N20 compound treatment 0.12 0.142 0.33 0.136 0.147 0.4 0.061 0.0811578576462297 0.167195953292486 0.5214 0.9501 3211427 TimTec1_005586 COc1cc(/C=C\2/S/C(=N/Cc3ccccc3)/N(Cc4ccccc4)C2=O)cc(OC)c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 N21 compound treatment 0.0 0.0217 0.05 0.364 0.375 1.03 -0.137 -0.11684214235377 -0.240710313728723 0.4846 0.458 3085538 TimTec1_005587 Cc1ccc(/C=N/c2ccc(Nc3ccccc3)cc2)s1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 N22 compound treatment 0.409 0.431 1.01 0.364 0.375 1.03 0.075 0.0951578576462297 0.196037810556612 1.2923 0.8867 1176605 TimTec1_005588 Fc1ccc(cc1)c2nc3c([nH]2)c4ccccc4c5ccccc35 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 N23 mock treatment -0.111 -0.0893 -0.21 0.083 0.0935 0.26 0.178 0.19815785764623 0.408231474714109 0.2627 0.4993 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 N24 mock treatment -0.136 -0.114 -0.27 -0.067 -0.0565 -0.16 -0.125 -0.10484214235377 -0.215988721788043 -0.3696 -0.977 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 O01 compound treatment 0.1 0.122 0.29 0.154 0.165 0.45 0.296 0.31615785764623 0.651327128797455 0.8023 0.9518 1527225 TimTec1_005589 CCc1cc2c(=O)c(c3nc4ccccc4[nH]3)c(C)oc2cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 O02 compound treatment -0.407 -0.385 -0.91 -0.346 -0.335 -0.92 -0.643 -0.62284214235377 -1.2831374405607 -1.7964 -0.9862 3085541 TimTec1_005590 NC1=C(C#N)C2=CCSC[C@H]2[C@H](c3cccc(Cl)c3)C1(C#N)C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 O03 compound treatment 0.083 0.105 0.25 0.192 0.203 0.56 0.256 0.27615785764623 0.568921822328524 0.7919 0.9506 1190084 TimTec1_005591 CCOc1ccccc1C(=O)NCCc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 O04 compound treatment 0.08 0.102 0.24 -0.034 -0.0235 -0.06 -0.057 -0.0368421423537703 -0.0758997007908606 0.057 0.2202 1047189 TimTec1_005592 Clc1ccc(cc1)S(=O)(=O)N2CCOCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 O05 compound treatment 0.591 0.613 1.44 0.381 0.392 1.08 -0.006 0.0141578576462297 0.0291670649570264 1.4701 0.8173 3211428 TimTec1_005593 CC(C)(C)OC(=O)C1CCC(CN1)C(=O)Oc2ccc3c4CCCCc4c(=O)oc3c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 O06 compound treatment 0.172 0.194 0.46 0.091 0.102 0.28 0.385 0.40515785764623 0.834678935690827 0.906 0.9142 1652072 TimTec1_005594 COC(=O)C1C(C(C(=O)OC)C(C)(O)CC1=O)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 O07 compound treatment 0.771 0.793 1.86 0.0 0.0105 0.03 0.081 0.10115785764623 0.208398606526951 1.2136 0.6467 3211429 TimTec1_005595 Clc1cccc(NC(=O)N=C2NCCCCCN2)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 O08 compound treatment 0.407 0.429 1.01 0.5 0.511 1.4 0.438 0.45815785764623 0.94386596676216 1.9371 0.9839 1649723 TimTec1_005596 CC(C)CN1C(=O)N(C(n2oc(=O)n(c3ccccc3)c2=O)C1(C)C)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 O09 compound treatment 0.16 0.182 0.43 0.323 0.334 0.92 0.278 0.29815785764623 0.614244740886436 1.1305 0.9555 1511407 TimTec1_005597 CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 O10 compound treatment 0.08 0.102 0.24 -0.043 -0.0325 -0.09 0.211 0.23115785764623 0.476215852550977 0.3615 0.6691 3085546 TimTec1_005598 Cc1ccccc1c2ccc3cccc(C)c3n2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 O11 compound treatment 0.107 0.129 0.3 0.24 0.251 0.69 0.171 0.19115785764623 0.393810546082046 0.7996 0.9419 3211430 TimTec1_005599 S(c1nnc[nH]1)c2nc3ccccc3nc2Sc4nnc[nH]4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 O12 compound treatment 0.097 0.119 0.28 0.391 0.402 1.1 0.3 0.32015785764623 0.659567659444348 1.179 0.8963 1067246 TimTec1_005600 COc1ccc(C)c2C(=O)CCCc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 O13 compound treatment 0.977 0.999 2.35 0.2 0.211 0.58 0.037 0.0571578576462297 0.117752769411127 1.7584 0.7259 1520144 TimTec1_005601 CC(NC(=O)OCc1ccccc1)C(=O)Oc2ccc3c(=O)c(coc3c2)c4ccc(F)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 O14 compound treatment 0.038 0.0597 0.14 0.083 0.0935 0.26 0.217 0.23715785764623 0.488576648521317 0.5115 0.898 1641803 TimTec1_005602 Clc1cc(OC(=O)C2CCCCC2)ccc1OC(=O)C3CCCCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 O15 compound treatment 0.0 0.0217 0.05 0.231 0.242 0.66 0.222 0.24215785764623 0.498877311829933 0.7006 0.8422 3211431 TimTec1_005603 OC1=C(C#N)[C@@H]([C@H](C(=O)N1CCc2ccccc2)[n+]3ccccc3)c4ccc(Cl)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 O16 compound treatment -0.125 -0.103 -0.24 0.174 0.185 0.51 0.028 0.0481578576462297 0.0992115754556177 0.2097 0.3672 1578376 TimTec1_005604 Cc1cc(=O)oc2cc(OC(=O)c3cc4ccccc4o3)ccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 O17 compound treatment -0.048 -0.0263 -0.06 -0.048 -0.0375 -0.1 0.148 0.16815785764623 0.346427494862411 0.1048 0.2858 3211432 TimTec1_005605 CCc1nc(SC/C=C/c2ccccc2)c(C#N)cc1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 O18 compound treatment 0.037 0.0587 0.14 0.167 0.178 0.49 0.185 0.20515785764623 0.422652403346172 0.6053 0.9171 1218415 TimTec1_005606 CCOC(=O)C1=C(C)NC(=S)NC1c2ccc(OCC(=O)N3CCCCC3)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 O19 compound treatment 0.194 0.216 0.51 0.32 0.331 0.91 0.139 0.15915785764623 0.327886300906901 1.0066 0.9228 1784221 TimTec1_005607 CCc1oc2ccccc2c1C(=O)CCN3CCCCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 O20 compound treatment 0.037 0.0587 0.14 0.5 0.511 1.4 0.083 0.10315785764623 0.212518871850398 1.0123 0.7101 3085555 TimTec1_005608 Cc1c(Cl)cccc1NC2=NS(=O)(=O)c3ccccc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 O21 compound treatment 0.4 0.422 0.99 0.185 0.196 0.54 0.265 0.28515785764623 0.587463016284034 1.2221 0.9608 1638741 TimTec1_005609 CC(C)NC(=O)C1CN(CCN1S(=O)(=O)c2ccccc2)S(=O)(=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 O22 compound treatment 0.32 0.342 0.8 0.462 0.473 1.3 0.273 0.29315785764623 0.60394407757782 1.5624 0.9514 3211433 TimTec1_005610 COc1ccc(cc1)C(=O)CSc2nsc(SCC(=O)c3ccc(OC)cc3)c2C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 O23 mock treatment -0.103 -0.0813 -0.19 -0.12 -0.109 -0.3 0.222 0.24215785764623 0.498877311829933 0.0039 0.0064 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 O24 mock treatment -0.071 -0.0493 -0.12 0.2 0.211 0.58 0.0 0.0201578576462297 0.0415278609273661 0.291 0.4919 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 P01 compound treatment 0.438 0.46 1.08 0.5 0.511 1.4 0.469 0.48915785764623 1.00773007927558 2.016 0.9893 3085557 TimTec1_005611 Oc1ccc(Br)cc1/C=N/CC2CCCO2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 P02 compound treatment 0.222 0.244 0.57 0.241 0.252 0.69 0.133 0.15315785764623 0.315525504936562 0.9122 0.9584 1175377 TimTec1_005612 Sc1nnc2c3ccccc3n(Cc4ccccc4)c2n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 P03 compound treatment 0.04 0.0617 0.15 0.08 0.0905 0.25 -0.086 -0.0658421423537703 -0.135643547980836 0.1491 0.4683 3211434 TimTec1_005613 Cc1ccccc1c2nnc3-c4ccccc4CC(C)(C)n23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 P04 compound treatment -0.077 -0.0553 -0.13 0.24 0.251 0.69 0.077 0.0971578576462297 0.200158075880058 0.4379 0.6009 1673398 TimTec1_005614 CCCC1C(C2c3ccccc3C1c4ccccc24)C(=O)Nc5ccccc5OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 P05 compound treatment 0.261 0.283 0.66 0.217 0.228 0.63 0.1 0.12015785764623 0.247541127099694 0.8878 0.9388 1642050 TimTec1_005615 N#Cc1ccc(cc1C#N)n2nnc3ccccc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 P06 compound treatment 0.065 0.0867 0.2 0.0 0.0105 0.03 0.219 0.23915785764623 0.492696913844763 0.4189 0.7844 1492547 TimTec1_005616 CC1(C)CC(=O)c2cc(c3ccc(Br)cc3)n(CC(=O)O)c2C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 P07 compound treatment -0.115 -0.0933 -0.22 -0.13 -0.119 -0.33 -0.031 -0.0108421423537703 -0.0223362515860555 -0.3292 -0.8322 3085561 TimTec1_005617 Oc1ccc(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 P08 compound treatment 0.556 0.578 1.36 0.04 0.0505 0.14 0.3 0.32015785764623 0.659567659444348 1.2456 0.8211 3211435 TimTec1_005618 CCOc1ccc2ccccc2c1/C=C/3\C(=O)NC(=S)N(C3=O)c4cccc(Cl)c4Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 P09 compound treatment 0.2 0.222 0.52 0.115 0.126 0.34 -0.282 -0.26184214235377 -0.539429549678597 0.1888 0.2286 3085562 TimTec1_005619 COc1cccc(c1)c2nnc(SCC(=O)NCCOc3ccccc3)n2c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 P10 compound treatment 0.333 0.355 0.83 0.148 0.159 0.44 0.024 0.0441578576462297 0.0909710448087246 0.7857 0.8309 3211436 TimTec1_005620 Cn1cnnc1SCN2C(=O)c3ccccc3C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 P11 compound treatment 0.03 0.0517 0.12 -0.071 -0.0605 -0.17 -0.061 -0.0408421423537703 -0.0841402314377537 -0.0743 -0.3343 1443624 TimTec1_005621 CCOP(=O)(C)C1(CC1)C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 P12 compound treatment 0.326 0.348 0.82 0.424 0.435 1.19 0.314 0.33415785764623 0.688409516708474 1.559 0.9728 1354424 TimTec1_005622 CCN(CC)C(=O)C1(CC1)P(=O)(c2ccccc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 P13 compound treatment 0.688 0.71 1.67 0.069 0.0795 0.22 0.0 0.0201578576462297 0.0415278609273661 1.114 0.6615 1466364 TimTec1_005623 COCc1cc(C)c2c(n1)sc3c4nc5ccccc5n4c(C)nc32 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 P14 compound treatment -0.187 -0.165 -0.39 -0.767 -0.756 -2.08 0.03 0.0501578576462297 0.103331840779064 -1.365 -0.6447 3211437 TimTec1_005624 C=CCN/1C(=O)/C(=C\c2cccs2)/S\C1=N\c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 P15 compound treatment 0.029 0.0507 0.12 0.231 0.242 0.66 0.25 0.27015785764623 0.556561026358185 0.7733 0.8845 1444037 TimTec1_005625 Nc1nc(CCc2ccccc2)c(C#N)c(N)c1C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 P16 compound treatment -0.148 -0.126 -0.3 -0.167 -0.156 -0.43 0.346 0.36615785764623 0.754333761883619 0.0157 0.0171 3085567 TimTec1_005626 COc1ccc2NC(=O)/C(=C/3\SC(=S)NC3=O)/c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 P17 compound treatment 0.333 0.355 0.83 0.522 0.533 1.46 0.214 0.23415785764623 0.482396250536147 1.605 0.916 1603829 TimTec1_005627 Nc1nc(CSc2nc3ccccc3s2)nc(Nc4ccccc4)n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 P18 compound treatment 0.087 0.109 0.26 0.08 0.0905 0.25 0.212 0.23215785764623 0.4782759852127 0.5673 0.9509 1171831 TimTec1_005628 Cc1ccc(Nc2nc(C)nc3c4ccccc4oc23)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 P19 compound treatment 0.222 0.244 0.57 0.13 0.141 0.39 0.0 0.0201578576462297 0.0415278609273661 0.5779 0.8346 1524350 TimTec1_005629 COC(=O)c1ccc(NC(=O)Cn2nc(SC)n(N)c2=S)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 P20 compound treatment -0.036 -0.0143 -0.03 -0.018 -0.00745 -0.02 0.0 0.0201578576462297 0.0415278609273661 -0.0073 -0.128 3211438 TimTec1_005630 CCOC(=O)/C=C/c1ccco1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 P21 compound treatment 0.138 0.16 0.38 0.154 0.165 0.45 0.128 0.14815785764623 0.305224841627945 0.6541 0.9876 3211439 TimTec1_005631 CCOC(=O)C1C2NC(=S)N[C@]1(C)Oc3ccccc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 P22 compound treatment 0.533 0.555 1.3 -0.56 -0.549 -1.51 0.415 0.43515785764623 0.896482915542525 0.3993 0.1825 3085589 TimTec1_005632 COc1cc(/C=C\2/C(=NN(C2=O)c3ccc(Cl)c(c3)C(=O)O)C)ccc1OCC=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 P23 mock treatment -0.147 -0.125 -0.29 0.067 0.0775 0.21 0.0 0.0201578576462297 0.0415278609273661 -0.0233 -0.0635 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2078 P24 mock treatment 0.158 0.18 0.42 -0.054 -0.0435 -0.12 0.125 0.14515785764623 0.299044443642775 0.3477 0.6544 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 A01 compound treatment -0.14 -0.118 -0.28 0.083 0.0935 0.26 0.14 0.16015785764623 0.329946433568625 0.1782 0.3546 3211440 TimTec1_005633 CC(=O)n1cc(/C=c\2/sc3nc4c(C)c(C)ccc4n3c2=O)c(n1)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 A02 compound treatment 0.222 0.244 0.57 0.038 0.0485 0.13 0.026 0.0461578576462297 0.0950913101321712 0.4628 0.7764 3085592 TimTec1_005634 Cc1nc(N)sc1c2csc(Nc3cccc(Cl)c3)n2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 A03 compound treatment 0.04 0.0617 0.15 0.304 0.315 0.86 0.233 0.25315785764623 0.521538771108889 0.8838 0.8667 3211529 TimTec1_005635 CCC(=O)N1N=C(CC1(O)c2ccc(F)cc2)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 A04 compound treatment -0.042 -0.0203 -0.05 0.048 0.0585 0.16 -0.08 -0.0598421423537703 -0.123282752010496 -0.0059 -0.0285 1419705 TimTec1_005636 CC1CCC(=C(C#N)C(=O)NCc2ccccc2)CC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 A05 compound treatment 0.24 0.262 0.62 0.0 0.0105 0.03 0.192 0.21215785764623 0.437073331978235 0.6244 0.8266 1732858 TimTec1_005637 Fc1ccc2C(=O)N(C3CCCCCCC3)C(=O)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 A06 compound treatment 0.091 0.113 0.27 0.526 0.537 1.47 0.074 0.0941578576462297 0.193977677894888 1.1162 0.739 3211530 TimTec1_005638 Fc1ccc(cc1)C2Nc3ccc(OC(F)(F)F)cc3C4C=CCC42 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 A07 compound treatment 0.208 0.23 0.54 0.5 0.511 1.4 0.345 0.36515785764623 0.752273629221896 1.5562 0.9257 1737054 TimTec1_005639 Nn1c(CO)nc2ccccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 A08 compound treatment -0.045 -0.0233 -0.05 0.095 0.106 0.29 -0.103 -0.0828421423537703 -0.170665803230131 0.0372 0.1091 1175030 TimTec1_005640 CC(C)(O)c1cn2ccccc2n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 A09 compound treatment 0.208 0.23 0.54 0.15 0.161 0.44 0.185 0.20515785764623 0.422652403346172 0.8106 0.994 1364286 TimTec1_005641 COc1ccc(cc1)C(CC#N)C2CCOC(C)(C)C2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 A10 compound treatment 0.13 0.152 0.36 0.238 0.249 0.68 0.621 0.64115785764623 1.32087024385752 1.3629 0.8912 1357576 TimTec1_005642 O=C(NCCc1ccc(cc1)S(=O)(=O)N2CCCC2)c3cccs3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 A11 compound treatment 0.318 0.34 0.8 0.143 0.154 0.42 0.379 0.39915785764623 0.822318139720487 1.1797 0.9656 3211531 TimTec1_005643 CNC(=S)N(C)/N=C\1/C(=O)N(Cc2c(Cl)cccc2Cl)c3ccccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 A12 compound treatment 0.522 0.544 1.28 0.136 0.147 0.4 0.25 0.27015785764623 0.556561026358185 1.2922 0.8901 3085598 TimTec1_005644 CCc1nn2c(C)cc(O)nc2c1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 A13 compound treatment 0.375 0.397 0.93 -0.042 -0.0315 -0.09 0.118 0.13815785764623 0.284623515010712 0.6532 0.6669 1530862 TimTec1_005645 C1Cc2c(C1)c3c(ccc4ccccc43)nc2c5cccs5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 A14 compound treatment 0.346 0.368 0.86 0.417 0.428 1.17 0.098 0.11815785764623 0.243420861776247 1.3181 0.8912 1575017 TimTec1_005646 CC1CN(OC(O1)c2ccc3OCOc3c2)C(=O)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 A15 compound treatment 0.826 0.848 1.99 0.318 0.329 0.9 0.267 0.28715785764623 0.59158328160748 2.014 0.8882 3085600 TimTec1_005647 OC(=O)C1CC(=O)N(Cc2ccccc2)/C(=N/c3ccc(F)cc3)/S1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 A16 compound treatment 0.385 0.407 0.96 0.238 0.249 0.68 0.087 0.10715785764623 0.220759402497291 1.0741 0.8981 1628881 TimTec1_005648 CCC(N)C1(CC2CC3CC(C2)C1)C3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 A17 compound treatment -0.2 -0.178 -0.42 -0.053 -0.0425 -0.12 -0.192 -0.17184214235377 -0.354017610123503 -0.514 -0.9158 3085602 TimTec1_005649 FC(F)(F)c1cccc(NCn2c(=S)oc3ccc(Cl)cc23)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 A18 compound treatment 0.0 0.0217 0.05 0.28 0.291 0.8 -0.034 -0.0138421423537703 -0.0285166495712253 0.4739 0.592 1127153 TimTec1_005650 CC(C)c1ccccc1NN 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 A19 compound treatment 0.087 0.109 0.26 0.091 0.102 0.28 -0.075 -0.0548421423537703 -0.11298208870188 0.2434 0.6164 1348096 TimTec1_005651 CN(C)c1nc2n(C)c(=O)n(C)c(=O)c2n1CC(=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 A20 compound treatment 0.174 0.196 0.46 -0.045 -0.0345 -0.09 0.194 0.21415785764623 0.441193597301681 0.4658 0.7227 1611764 TimTec1_005652 COC(=O)CCn1cc(F)c(N)nc1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 A21 compound treatment 0.12 0.142 0.33 0.45 0.461 1.27 0.367 0.38715785764623 0.797596547779808 1.3835 0.9028 1564099 TimTec1_005653 CN(C)N=Nc1ccc(cc1)S(=O)(=O)NC(=O)Cc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 A22 compound treatment 0.0 0.0217 0.05 0.143 0.154 0.42 0.138 0.15815785764623 0.325826168245178 0.4611 0.8611 1394944 TimTec1_005654 C=CCn1c(SCc2nc3ccccc3[nH]2)nnc1c4ccco4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 A23 mock treatment -0.091 -0.0693 -0.16 0.143 0.154 0.42 0.0 0.0201578576462297 0.0415278609273661 0.1734 0.3817 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 A24 mock treatment -0.08 -0.0583 -0.14 0.0 0.0105 0.03 -0.089 -0.0688421423537703 -0.141823945966005 -0.1444 -0.7239 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 B01 compound treatment 0.116 0.138 0.32 0.0 0.0105 0.03 0.32 0.34015785764623 0.700770312678814 0.6083 0.7874 3211532 TimTec1_005655 SC1=NC(=O)/C(=C\c2cccnc2)/S1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 B02 compound treatment 0.28 0.302 0.71 0.25 0.261 0.72 0.117 0.13715785764623 0.282563382348989 0.9862 0.942 1491875 TimTec1_005656 COc1ccc(cc1)S(=O)(=O)NCCC2(CC3CC4CC(C3)C2)C4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 B03 compound treatment 0.32 0.342 0.8 0.522 0.533 1.46 0.6 0.62015785764623 1.27760745796133 2.0465 0.9735 3085609 TimTec1_005657 Cc1nn(c(O)c1CCC#N)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 B04 compound treatment 0.0 0.0217 0.05 -0.045 -0.0345 -0.09 0.667 0.68715785764623 1.41563634629679 0.7921 0.5579 3211533 TimTec1_005658 FC(F)(F)C(NCC1(CC2CC3CC(C2)C1)C3)(NC(=O)c4ccccc4)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 B05 compound treatment 0.043 0.0647 0.15 0.048 0.0585 0.16 0.04 0.0601578576462297 0.123933167396297 0.2522 0.9942 3085612 TimTec1_005659 COc1cc(NC=C2C(=O)NC(=O)NC2=O)cc(OC)c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 B06 compound treatment -0.174 -0.152 -0.36 0.19 0.201 0.55 0.044 0.0641578576462297 0.13217369804319 0.1875 0.2797 3085613 TimTec1_005660 Cc1cc(cc(C)c1O)C(O)(C(F)(F)F)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 B07 compound treatment 0.24 0.262 0.62 0.111 0.122 0.33 0.2 0.22015785764623 0.453554393272021 0.8101 0.9709 3211534 TimTec1_005661 FC(F)(F)c1ccccc1C2C3=C(CCCC3=O)Nc4ccc5ncccc5c24 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 B08 compound treatment 0.409 0.431 1.01 0.545 0.556 1.53 0.344 0.36415785764623 0.750213496560172 1.8994 0.9594 1339353 TimTec1_005662 CCc1ccc(cc1)C(=O)c2c(c(c3cc(ccn23)C(C)(C)C)S(=O)(=O)CC)S(=O)(=O)CC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 B09 compound treatment 0.217 0.239 0.56 0.0 0.0105 0.03 -0.197 -0.17684214235377 -0.364318273432119 0.1305 0.1948 1735427 TimTec1_005663 CC1(C)CC(=O)CC(C)(C)N1OC(=O)c2ccccn2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 B10 compound treatment 0.182 0.204 0.48 0.273 0.284 0.78 0.115 0.13515785764623 0.278443117025543 0.8872 0.9279 1503527 TimTec1_005664 CCC(NC(=O)c1ccc(cc1)S(=O)(=O)N2CCOCC2)C3(CC4CC5CC(C4)C3)C5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 B11 compound treatment -0.87 -0.848 -2.0 -0.81 -0.799 -2.2 -0.162 -0.14184214235377 -0.292213630271804 -2.5892 -0.8682 1555325 TimTec1_005665 CCOc1ccccc1NN 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 B12 compound treatment 0.391 0.413 0.97 0.5 0.511 1.4 0.707 0.72715785764623 1.49804165276572 2.2353 0.9846 3085617 TimTec1_005666 COc1ccc(/C=N/n2c(=O)c(nn3cnnc23)C(C)(C)C)c(OC)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 B13 compound treatment 0.422 0.444 1.04 0.28 0.291 0.8 0.222 0.24215785764623 0.498877311829933 1.3515 0.9616 1402991 TimTec1_005667 Cc1ccc(Oc2cc(C#N)c(C#N)cc2n3nnc4ccccc34)cc1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 B14 compound treatment 0.04 0.0617 0.15 0.115 0.126 0.34 -0.021 -8.42142353770302E-4 -0.00173492496882272 0.2819 0.7533 3085619 TimTec1_005668 CC/N=C\1/S/C(=C/c2sccc2C)/C(=O)N1CC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 B15 compound treatment -0.12 -0.0983 -0.23 0.043 0.0535 0.15 -0.194 -0.17384214235377 -0.358137875446949 -0.2554 -0.5663 1257857 TimTec1_005669 OC1=C(C(C#Cc2ccccc2)C3=C(O)CCCC3=O)C(=O)CCC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 B16 compound treatment -0.192 -0.17 -0.4 0.043 0.0535 0.15 -0.091 -0.0708421423537703 -0.145944211289452 -0.2307 -0.5113 1631021 TimTec1_005670 COc1ccccc1N2CCN(CC2)S(=O)(=O)c3c(C)ccc4nsnc34 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 B17 compound treatment -0.043 -0.0213 -0.05 0.095 0.106 0.29 -0.139 -0.11884214235377 -0.244830579052169 -0.0029 -0.0076 1219783 TimTec1_005671 COc1ccc(cc1)N2C(=O)NC(=O)C(Cc3ccc(O)c(OC)c3)C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 B18 compound treatment 0.042 0.0637 0.15 0.476 0.487 1.34 0.0 0.0201578576462297 0.0415278609273661 0.8823 0.6555 3211535 TimTec1_005672 Cc1cc(NC(=O)NC(=O)c2ccc(F)cc2)n[nH]1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 B19 compound treatment 0.1 0.122 0.29 0.0 0.0105 0.03 -0.069 -0.0488421423537703 -0.10062129273154 0.1239 0.4065 1033315 TimTec1_005673 Cc1cc(C)n(n1)C(=S)N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 B20 compound treatment 0.0 0.0217 0.05 0.0 0.0105 0.03 0.212 0.23215785764623 0.4782759852127 0.3223 0.6688 3085624 TimTec1_005674 CSc1snc(O)c1C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 B21 compound treatment 0.826 0.848 1.99 0.826 0.837 2.3 0.825 0.84515785764623 1.74113730684907 3.4836 0.9936 3211536 TimTec1_005675 CCc1ccc(cc1)C2=Nn3c(C)nnc3SC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 B22 compound treatment 0.429 0.451 1.06 0.227 0.238 0.65 0.204 0.22415785764623 0.461794923918914 1.2555 0.9455 3085626 TimTec1_005676 O=C(Nc1cccc(c1)c2nnc(o2)c3ccco3)C(c4ccccc4)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 B23 mock treatment 0.0 0.0217 0.05 0.095 0.106 0.29 -0.162 -0.14184214235377 -0.292213630271804 0.0281 0.0678 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 B24 mock treatment 0.143 0.165 0.39 0.1 0.111 0.3 -0.064 -0.0438421423537703 -0.0903206294229235 0.3469 0.6931 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 C01 compound treatment 1.326 1.35 2.74 0.059 0.0695 0.19 0.32 0.34015785764623 0.700770312678814 2.0989 0.7396 1675170 TimTec1_005677 C(Oc1cccc(c1)c2nnc3ccc4ccccc4n23)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 C02 compound treatment 0.185 0.207 0.49 0.033 0.0435 0.12 0.205 0.22515785764623 0.463855056580637 0.6176 0.9048 1346658 TimTec1_005678 Fc1ccccc1C2Nc3ccc4ccccc4c3C5C=CCC52 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 C03 compound treatment 0.261 0.283 0.66 0.435 0.446 1.22 0.528 0.54815785764623 1.12927790631726 1.7427 0.9717 3085628 TimTec1_005679 COC(C)n1cc(Br)c(=O)[nH]c1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 C04 compound treatment -0.087 -0.0653 -0.15 0.167 0.178 0.49 -0.118 -0.0978421423537703 -0.20156779315598 0.0765 0.1392 1681244 TimTec1_005680 Cc1cc(Oc2cc(C#N)c3ccccc3n2)ccc1Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 C05 compound treatment 0.304 0.326 0.77 0.455 0.466 1.28 0.29 0.31015785764623 0.638966332827116 1.5498 0.9553 3085667 TimTec1_005681 Fc1ccc2C(=O)N(N3CCOCC3)C(=O)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 C06 compound treatment 0.031 0.0527 0.12 -0.091 -0.0805 -0.22 0.25 0.27015785764623 0.556561026358185 0.2652 0.4337 1270347 TimTec1_005682 Cn1c(=N)n(CC(=O)C2(CC3CC4CC(C3)C2)C4)c5ccccc15 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 C07 compound treatment 0.361 0.383 0.9 0.083 0.0935 0.26 -0.067 -0.0468421423537703 -0.0965010274080934 0.6124 0.6507 1454435 TimTec1_005683 CSc1nc2-c3ccccc3CC(C)(C)c2c(=O)n1Cc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 C08 compound treatment -0.133 -0.111 -0.26 0.231 0.242 0.66 0.212 0.23215785764623 0.4782759852127 0.5081 0.5915 1371600 TimTec1_005684 Cc1ccc(cc1)C(=O)Cn2c(=N)n(C)c3ccccc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 C09 compound treatment 0.37 0.392 0.92 0.04 0.0505 0.14 0.158 0.17815785764623 0.367028821479643 0.824 0.8228 1605543 TimTec1_005685 CSC1=NC2(Cc3ccccc13)CCCCCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 C10 compound treatment 0.583 0.605 1.42 0.28 0.291 0.8 0.361 0.38115785764623 0.785235751809468 1.7355 0.9587 1564745 TimTec1_005686 CC(C)(O)C#Cc1ccc(cc1)C(=O)NCC(c2ccccc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 C11 compound treatment 0.296 0.318 0.75 0.16 0.171 0.47 0.424 0.44415785764623 0.915024109498034 1.2303 0.968 3085653 TimTec1_005687 O=C(Nc1ccccc1)OCC23COC(N3C(OC2)c4ccccc4)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 C12 compound treatment 0.1 0.122 0.29 0.333 0.344 0.94 0.395 0.41515785764623 0.855280262308059 1.204 0.9222 1696532 TimTec1_005688 O=C1N(C(Nc2ccccc12)c3cccs3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 C13 compound treatment 0.872 0.894 2.1 0.625 0.636 1.75 0.6 0.62015785764623 1.27760745796133 2.9596 0.981 3211537 TimTec1_005689 Cc1ccc(/N=C/2\NC(=O)C(Cc3cccc(c3)C(F)(F)F)S2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 C14 compound treatment 0.185 0.207 0.49 0.048 0.0585 0.16 0.295 0.31515785764623 0.649266996135732 0.7484 0.9051 1190215 TimTec1_005690 CC(C1Nc2ccccc2C(=O)N1c3ccccc3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 C15 compound treatment -0.621 -0.599 -1.41 -0.56 -0.549 -1.51 -0.706 -0.68584214235377 -1.41292579824927 -2.5014 -0.9995 1378935 TimTec1_005691 CCOC(=O)c1c(NC(=O)CSc2ncccn2)sc3CCCc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 C16 compound treatment -0.087 -0.0653 -0.15 0.0 0.0105 0.03 -0.094 -0.0738421423537703 -0.152124609274622 -0.1599 -0.7326 1327450 TimTec1_005692 CCC(=O)Nc1nonc1c2nc3ccccc3n2C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 C17 compound treatment 0.25 0.272 0.64 0.0 0.0105 0.03 -0.062 -0.0418421423537703 -0.086200364099477 0.3359 0.5204 3211622 TimTec1_005693 CCC(=O)NC(Nc1sc2CCCCc2c1C#N)(C(F)(F)F)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 C18 compound treatment -0.781 -0.759 -1.79 -0.318 -0.307 -0.84 -0.529 -0.50884214235377 -1.04828231712425 -2.1243 -0.9497 1168333 TimTec1_005694 CC(C)CCN1NC2(CCCCC2)NC1=S 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 C19 compound treatment 0.182 0.204 0.48 0.955 0.966 2.65 0.417 0.43715785764623 0.900603180865971 2.3283 0.8191 3211623 TimTec1_005695 CN1C2=C(C(NC1=O)c3ccccc3)C(=O)N(C2)c4ccc(C)c(C)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 C20 compound treatment -0.133 -0.111 -0.26 0.174 0.185 0.51 0.306 0.32615785764623 0.671928455414688 0.5295 0.6006 1532646 TimTec1_005696 Cn1nccc1C(=O)NCCN 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 C21 compound treatment -0.552 -0.53 -1.25 -0.423 -0.412 -1.13 -0.55 -0.52984214235377 -1.09154510302044 -2.0048 -0.9984 1534811 TimTec1_005697 COc1c(O)ccc2c(OC)c3ccoc3nc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 C22 compound treatment 0.009 0.0307 0.07 0.125 0.136 0.37 0.484 0.50415785764623 1.03863206920143 0.8563 0.7744 3085660 TimTec1_005698 Cn1c2ccccc2c3nnc(SCc4ccc(F)cc4Cl)nc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 C23 mock treatment 0.074 0.0957 0.23 0.0 0.0105 0.03 -0.025 -0.0048421423537703 -0.00997545561571581 0.1409 0.6204 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 C24 mock treatment -0.032 -0.0103 -0.02 0.042 0.0525 0.14 0.088 0.10815785764623 0.222819535159014 0.198 0.7424 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 D01 compound treatment -0.097 -0.0753 -0.18 0.129 0.14 0.38 -0.042 -0.0218421423537703 -0.0449977108650115 0.0931 0.2191 3211624 TimTec1_005699 CC1CN=C(S1)N(C(=O)Nc2ccccc2)c3ccc(OC(F)(F)F)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 D02 compound treatment 0.486 0.508 1.19 0.067 0.0775 0.21 0.152 0.17215785764623 0.354668025509304 1.0173 0.8049 3085662 TimTec1_005700 C(Sc1ncn[nH]1)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 D03 compound treatment -0.03 -0.00835 -0.02 0.259 0.27 0.74 0.229 0.24915785764623 0.513298240461996 0.7126 0.7906 3211625 TimTec1_005701 Cc1ccc(NC(=O)C2CC(=O)N(Cc3ccccc3)/C(=N/c4ccccc4)/S2)c(C)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 D04 compound treatment 0.13 0.152 0.36 0.103 0.114 0.31 -0.04 -0.0198421423537703 -0.0408774455415649 0.3625 0.762 3085663 TimTec1_005702 FC(F)(F)C(NCCc1c[nH]c2ccccc12)(NC(=O)c3ccccc3)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 D05 compound treatment 0.478 0.5 1.18 0.0 0.0105 0.03 0.481 0.50115785764623 1.03245167121626 1.2914 0.8253 3211626 TimTec1_005703 CCC1(C)OC(=Nc2ccccc21)c3ccc(Br)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 D06 compound treatment 0.08 0.102 0.24 0.043 0.0535 0.15 0.065 0.0851578576462297 0.175436483939379 0.3243 0.9795 1384761 TimTec1_005704 Oc1ccc(NC2=C(C(=O)c3ccccc3C2=O)n4nnc5ccccc45)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 D07 compound treatment -0.077 -0.0553 -0.13 -0.304 -0.293 -0.81 0.032 0.0521578576462297 0.107452106102511 -0.4787 -0.581 1725838 TimTec1_005705 CSc1ccc(cc1)C2C3=C(CCCC3=O)Nc4ccc5ccccc5c24 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 D08 compound treatment 0.231 0.253 0.59 0.24 0.251 0.69 -0.118 -0.0978421423537703 -0.20156779315598 0.6242 0.6701 1630880 TimTec1_005706 Cn1c(nn(C2CC(=O)C3OCC2O3)c1=S)c4ccco4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 D09 compound treatment 0.103 0.125 0.29 0.269 0.28 0.77 0.485 0.50515785764623 1.04069220186315 1.2136 0.9151 1339859 TimTec1_005707 COc1cc2ccccc2cc1C(=O)NCCC3(CC4CC5CC(C4)C3)C5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 D10 compound treatment 0.077 0.0987 0.23 0.179 0.19 0.52 0.114 0.13415785764623 0.276382984363819 0.5943 0.9378 1488964 TimTec1_005708 CC(C)(C)c1ccc(cc1)C23OC(=O)C(C)(C)C3OC(=O)C2(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 D11 compound treatment 0.483 0.505 1.19 0.517 0.528 1.45 0.706 0.72615785764623 1.495981520104 2.386 0.9952 1458934 TimTec1_005709 C1CN(CCN1)C2(CC3CC4CC(C3)C2)C4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 D12 compound treatment 0.441 0.463 1.09 0.5 0.511 1.4 0.261 0.28115785764623 0.579222485637141 1.7727 0.9492 3211627 TimTec1_005710 O=C/1NC(=S)N\C1=C\c2cc3ccccc3nc2N4CCCCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 D13 compound treatment 0.5 0.522 1.23 0.194 0.205 0.56 0.189 0.20915785764623 0.430892933993065 1.2818 0.9047 1617853 TimTec1_005711 Cc1cccc(C)c1NC(=O)C2(CCCC2)N(Cc3ccccc3)C(=O)c4ccc(cc4)n5cnnn5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 D14 compound treatment 0.242 0.264 0.62 -0.138 -0.127 -0.35 0.1 0.12015785764623 0.247541127099694 0.2988 0.3963 1422235 TimTec1_005712 Brc1ccc(CC2(CCc3ccncc3)C(=O)NC(=O)NC2=O)s1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 D15 compound treatment -0.28 -0.258 -0.61 -0.259 -0.248 -0.68 -0.2 -0.17984214235377 -0.370498671417289 -0.9589 -0.9723 3211628 TimTec1_005713 CCN(CC)c1ccc(cc1)C2(NN(C(=C2C#N)N)c3ccccc3)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 D16 compound treatment -1.08 -1.06 -2.49 -0.792 -0.781 -2.15 -0.654 -0.63384214235377 -1.30579889983966 -3.431 -0.9699 3085673 TimTec1_005714 C/C(=N\c1ccccc1)/C2=C(O)C=C(CC2c3ccco3)c4ccco4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 D17 compound treatment 0.167 0.189 0.44 0.435 0.446 1.22 0.2 0.22015785764623 0.453554393272021 1.2249 0.8883 3211629 TimTec1_005715 Fc1ccc(CCN2C(=O)NC(=O)/C(=C\c3cccc4ccccc34)/C2=O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 D18 compound treatment 0.04 0.0617 0.15 0.095 0.106 0.29 -0.074 -0.0538421423537703 -0.110921956040156 0.1871 0.5461 1524909 TimTec1_005716 COc1ccccc1c2nnc(o2)c3ccccc3O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 D19 compound treatment -0.042 -0.0203 -0.05 0.043 0.0535 0.15 0.0 0.0201578576462297 0.0415278609273661 0.0813 0.5074 3211630 TimTec1_005717 COc1cccc(c1)c2cc(nc(SC3CC(=O)C4OCC3O4)n2)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 D20 compound treatment 0.0 0.0217 0.05 0.122 0.133 0.36 0.097 0.11715785764623 0.241360729114524 0.379 0.8617 3085676 TimTec1_005718 FC(F)(F)c1cccc(c1)N2C(=O)CC(Cc3ccccc3)C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 D21 compound treatment -0.5 -0.478 -1.13 -0.308 -0.297 -0.82 -0.406 -0.38584214235377 -0.794885999732283 -1.5805 -0.9866 3211631 TimTec1_005719 CC1(C)OC(=O)C(=Cc2cccn2c3ccc(cc3)S(=O)(=O)N)C(=O)O1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 D22 compound treatment 0.2 0.222 0.52 0.0 0.0105 0.03 0.059 0.0791578576462297 0.163075687969039 0.4119 0.7529 3085679 TimTec1_005720 Cc1cccc2nc(=S)n(C(=O)c3ccc(F)cc3)n12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 D23 mock treatment 0.133 0.155 0.36 -0.16 -0.149 -0.41 0.114 0.13415785764623 0.276382984363819 0.1325 0.2157 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 D24 mock treatment -0.023 -0.00135 0.0 -0.071 -0.0605 -0.17 -0.17 -0.14984214235377 -0.308694691565591 -0.276 -0.7872 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 E01 compound treatment 0.333 0.355 0.83 -0.042 -0.0315 -0.09 0.4 0.42015785764623 0.865580925616676 0.9315 0.7729 3211632 TimTec1_005721 Cc1cc(F)c(F)c(C(=O)n2ccnc2)c1Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 E02 compound treatment 0.077 0.0987 0.23 0.174 0.185 0.51 -0.105 -0.0848421423537703 -0.174786068553578 0.3258 0.5576 1584802 TimTec1_005722 O=C(CSc1ccccc1)Nc2c(oc3ccccc23)C(=O)C4CC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 E03 compound treatment -0.217 -0.195 -0.46 -0.026 -0.0155 -0.04 -0.079 -0.0588421423537703 -0.121222619348773 -0.3598 -0.7541 3211633 TimTec1_005723 COCc1cc(C)nc2sc(C(=O)OC)c(N)c12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 E04 compound treatment 0.04 0.0617 0.15 0.1 0.111 0.3 0.08 0.10015785764623 0.206338473865228 0.3782 0.958 3211634 TimTec1_005724 CC(C)COC(=O)C1=C(C)Nc2cc(ccc2S1)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 E05 compound treatment 0.333 0.355 0.83 0.45 0.461 1.27 0.08 0.10015785764623 0.206338473865228 1.3314 0.8704 3085682 TimTec1_005725 Fc1ccc(COc2ccccc2/C=C\3/C(=O)NC(=O)N(CC=C)C3=O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 E06 compound treatment -0.304 -0.282 -0.66 -0.182 -0.171 -0.47 -0.484 -0.46384214235377 -0.955576347346699 -1.2072 -0.9615 3211635 TimTec1_005726 CN(C)c1ccc(/C=C\2/Oc3c(ccc(O)c3O)C2=O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 E07 compound treatment -0.32 -0.298 -0.7 -0.091 -0.0805 -0.22 -0.259 -0.23884214235377 -0.492046498458962 -0.8169 -0.9229 3211636 TimTec1_005727 CCn/1c(cs\c1=N\c2cc(OC)c(Cl)cc2OC)c3ccc(F)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 E08 compound treatment 0.435 0.457 1.07 0.238 0.249 0.68 0.111 0.13115785764623 0.27020258637865 1.1705 0.8995 1668810 TimTec1_005728 N=C1OC23CCCCC3C(C#N)(C#N)C1(C#N)C(Cc4ccccc4)O2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 E09 compound treatment 0.125 0.147 0.34 0.077 0.0875 0.24 0.29 0.31015785764623 0.638966332827116 0.707 0.9242 1468867 TimTec1_005729 NS(=O)(=O)c1ccc(N=NN2CCCCCC2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 E10 compound treatment 0.115 0.137 0.32 2.182 2.19 3.87 1.29 1.31015785764623 2.37082595422313 3.7877 0.8328 1221615 TimTec1_005730 CCc1ccc2cc(cn2c1)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 E11 compound treatment 0.261 0.283 0.66 0.0 0.0105 0.03 0.0 0.0201578576462297 0.0415278609273661 0.4246 0.6367 3211637 TimTec1_005731 CC1SC(N(C1=O)c2ccccc2)c3ccc(Br)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 E12 compound treatment 0.037 0.0587 0.14 -0.174 -0.163 -0.45 0.176 0.19615785764623 0.404111209390662 0.0537 0.0866 1203111 TimTec1_005732 Cc1cc(C(=O)O)c(C#N)c(N)n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 E13 compound treatment 0.226 0.248 0.58 0.68 0.691 1.9 0.29 0.31015785764623 0.638966332827116 1.8008 0.8636 3211638 TimTec1_005733 NC(=NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1)N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 E14 compound treatment -0.185 -0.163 -0.38 -0.083 -0.0725 -0.2 -0.121 -0.10084214235377 -0.20774819114115 -0.4567 -0.9514 3085709 TimTec1_005734 Cc1nc2ccccc2c(=O)n1c3ccc4OC(F)(F)Oc4c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 E15 compound treatment 0.261 0.283 0.66 -0.179 -0.168 -0.46 -0.103 -0.0828421423537703 -0.170665803230131 0.0181 0.0219 3085711 TimTec1_005735 C/C(=C/C(=O)C1CC1)/C2CC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 E16 compound treatment 0.2 0.222 0.52 0.286 0.297 0.81 0.44 0.46015785764623 0.947986232085607 1.3188 0.9737 1198283 TimTec1_005736 CC(C(=O)Nc1ccc2OCCOc2c1)n3nnc(n3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 E17 compound treatment 0.32 0.342 0.8 -0.095 -0.0845 -0.23 0.222 0.24215785764623 0.498877311829933 0.6181 0.6346 1200453 TimTec1_005737 CC1=C(C(C2=C(CC(C)(C)CC2=O)N1)c3ccc4OCOc4c3)C(=O)Nc5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 E18 compound treatment -0.174 -0.152 -0.36 -0.2 -0.189 -0.52 -0.097 -0.0768421423537703 -0.158305007259792 -0.5989 -0.9192 1488913 TimTec1_005738 CCCc1cc(O)nc(SCC(=O)N2c3ccccc3Sc4ccccc24)n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 E19 compound treatment -0.091 -0.0693 -0.16 0.2 0.211 0.58 -0.255 -0.23484214235377 -0.483805967812069 -0.0395 -0.0512 1378082 TimTec1_005739 CCOC(=O)C1(CCN(CC1)C(=O)c2ccccc2O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 E20 compound treatment -0.154 -0.132 -0.31 0.333 0.344 0.94 0.167 0.18715785764623 0.385570015435153 0.5879 0.5514 1283200 TimTec1_005740 CC(C)N1C2OC(OC2N(C(C)C)S1(=O)=O)C3OC4C(O3)N(C(C)C)S(=O)(=O)N4C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 E21 compound treatment 0.042 0.0637 0.15 0.0 0.0105 0.03 0.667 0.68715785764623 1.41563634629679 0.9205 0.6465 1315806 TimTec1_005741 CC(=O)Oc1ccc(C)cc1n2nc3ccccc3n2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 E22 compound treatment -0.13 -0.108 -0.25 0.091 0.102 0.28 0.129 0.14915785764623 0.307284974289669 0.1913 0.3929 3085715 TimTec1_005742 COc1ccccc1N/C=C/2\C(=O)NC(=O)N(C2=O)c3ccccc3OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 E23 mock treatment 0.13 0.152 0.36 0.1 0.111 0.3 0.097 0.11715785764623 0.241360729114524 0.5207 0.9879 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 E24 mock treatment -0.13 -0.108 -0.25 0.0 0.0105 0.03 -0.056 -0.0358421423537703 -0.0738395681291373 -0.1731 -0.6483 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 F01 compound treatment 0.35 0.372 0.87 0.0 0.0105 0.03 0.04 0.0601578576462297 0.123933167396297 0.5931 0.6712 1415787 TimTec1_005743 O=C(Cn1nnc(n1)c2ccc3OCOc3c2)N4CCOCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 F02 compound treatment 0.12 0.142 0.33 0.292 0.303 0.83 0.5 0.52015785764623 1.071594191789 1.291 0.9244 1291024 TimTec1_005744 Cc1[nH]c2ccccc2c1CCNC(=O)c3cc4cc(Br)ccc4oc3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 F03 compound treatment 3.125 3.15 3.71 0.043 0.0535 0.15 0.086 0.10615785764623 0.218699269835568 2.3557 0.6326 3085718 TimTec1_005745 FC(F)(F)c1nnc(S)n1/N=C/c2ccc(Cl)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 F04 compound treatment -0.231 -0.209 -0.49 -0.174 -0.163 -0.45 0.107 0.12715785764623 0.261962055731756 -0.3924 -0.5479 1647381 TimTec1_005746 CC1CCN(CC1)S(=O)(=O)c2ccc(cc2)C(=O)NCc3ccco3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 F05 compound treatment 0.174 0.196 0.46 0.0 0.0105 0.03 -0.2 -0.17984214235377 -0.370498671417289 0.0686 0.1159 1416263 TimTec1_005747 Cc1c(NC(=O)C2CCCC2)c(=O)n(c3ccccc3)n1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 F06 compound treatment 0.08 0.102 0.24 0.043 0.0535 0.15 -0.27 -0.24984214235377 -0.514707957737918 -0.0742 -0.1265 3211747 TimTec1_005748 Cc1cc(S)c2n(Cc3ccc(Cl)cc3Cl)nc[n+]2n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 F07 compound treatment 0.136 0.158 0.37 0.05 0.0605 0.17 -0.323 -0.30284214235377 -0.623894988809252 -0.05 -0.0672 1581088 TimTec1_005749 Fc1cccc(Cl)c1C2N3CCCCN23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 F08 compound treatment 0.048 0.0697 0.16 0.364 0.375 1.03 0.079 0.0991578576462297 0.204278341203505 0.8067 0.7597 1406168 TimTec1_005750 COC(=O)c1ccc(CSc2nnc3c4ccccc4n(C)c3n2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 F09 compound treatment -0.13 -0.108 -0.25 0.227 0.238 0.65 0.081 0.10115785764623 0.208398606526951 0.35 0.4788 3211748 TimTec1_005751 Cc1cc(C)c(c(C)c1)n2nnnc2SCC(=O)Nc3nn(nc3C(=O)N)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 F10 compound treatment 0.095 0.117 0.27 0.0 0.0105 0.03 0.021 0.0411578576462297 0.0847906468235548 0.2241 0.7764 3087784 TimTec1_005752 CC1(NC(C2C1C(=O)N(C2=O)c3ccccc3)c4cc(Br)ccc4O)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 F11 compound treatment 0.0 0.0217 0.05 0.0 0.0105 0.03 -0.173 -0.15284214235377 -0.31487508955076 -0.1357 -0.4235 3211749 TimTec1_005753 N#CCC1(CC2CC3CC(C2)C1)C3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 F12 compound treatment 0.0 0.0217 0.05 0.364 0.375 1.03 0.644 0.66415785764623 1.36825329507715 1.4136 0.8253 1605647 TimTec1_005754 COc1ccc(cc1OC)C2C(Oc3ccc(Cl)cc3C)C(=O)N2c4ccc(C)c(C)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 F13 compound treatment 0.775 0.797 1.87 0.13 0.141 0.39 0.0 0.0201578576462297 0.0415278609273661 1.3289 0.6944 3087785 TimTec1_005755 C[S+](C)c1c(O)n(c2ccccc2F)c(=O)[nH]c1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 F14 compound treatment 0.0 0.0217 0.05 -0.071 -0.0605 -0.17 -0.355 -0.33484214235377 -0.689819233984396 -0.4648 -0.6533 1201797 TimTec1_005756 Fc1cc(Cl)c(cc1F)C(=O)NC2C3CC4CC(C3)CC2C4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 F15 compound treatment 0.696 0.718 1.69 1.136 1.15 2.96 0.387 0.40715785764623 0.838799201014273 3.1667 0.9028 1326307 TimTec1_005757 CC(Sc1nc(N)cc(N)n1)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 F16 compound treatment 0.24 0.262 0.62 0.13 0.141 0.39 0.9 0.92015785764623 1.89564725647831 1.6728 0.824 1664927 TimTec1_005758 C=CCn1c2ccccc2c3nnc(SCc4ccc5nonc5c4)nc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 F17 compound treatment 0.167 0.189 0.44 0.238 0.249 0.68 0.355 0.37515785764623 0.772874955839128 1.0967 0.9768 3087786 TimTec1_005759 CC(Nc1nc(F)cc(=O)[nH]1)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 F18 compound treatment 0.0 0.0217 0.05 -0.042 -0.0315 -0.09 -0.343 -0.32284214235377 -0.665097642043717 -0.4045 -0.6014 3211750 TimTec1_005760 CCOC(=O)/C=C/1\NC(C)(C)Cc2cc(OC)c(O)cc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 F19 compound treatment 0.429 0.451 1.06 0.381 0.392 1.08 0.207 0.22715785764623 0.467975321904084 1.5034 0.9508 3211751 TimTec1_005761 O=C(CSc1nnnn1c2ccccc2)NCCC3(CC4CC5CC(C4)C3)C5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 F20 compound treatment 0.0 0.0217 0.05 -0.174 -0.163 -0.45 0.167 0.18715785764623 0.385570015435153 -0.0073 -0.0123 3087787 TimTec1_005762 CC1SC2(CCCCC2)N(C1=O)c3cc(C)cc(C)c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 F21 compound treatment 0.0 0.0217 0.05 -0.25 -0.239 -0.66 -0.088 -0.0678421423537703 -0.139763813304282 -0.4312 -0.6392 3211752 TimTec1_005763 CC(=O)NC(NCCC1(CC2CC3CC(C2)C1)C3)(C(F)(F)F)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 F22 compound treatment -0.476 -0.454 -1.07 -0.217 -0.206 -0.57 -0.743 -0.72284214235377 -1.48915070673303 -1.8044 -0.9404 1523330 TimTec1_005764 O=C(Oc1ccc(cc1)N(C(=O)c2ccccc2)S(=O)(=O)c3cccs3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 F23 mock treatment -0.043 -0.0213 -0.05 0.083 0.0935 0.26 0.122 0.14215785764623 0.292864045657606 0.2885 0.7343 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 F24 mock treatment -0.037 -0.0153 -0.04 1.714 1.72 3.54 -0.214 -0.19384214235377 -0.399340528681415 1.7922 0.5031 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 G01 compound treatment -0.196 -0.174 -0.41 0.0 0.0105 0.03 0.148 0.16815785764623 0.346427494862411 -0.0201 -0.0373 3087788 TimTec1_005765 Fc1ccccc1c2nnc3ccc(cn23)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 G02 compound treatment 0.36 0.382 0.9 0.25 0.261 0.72 0.271 0.29115785764623 0.599823812254373 1.278 0.9865 3211753 TimTec1_005766 CN1C(=O)N(C)C2(N=C3SCC(=O)N3NC12c4ccccc4)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 G03 compound treatment 0.13 0.152 0.36 0.364 0.375 1.03 0.256 0.27615785764623 0.568921822328524 1.1286 0.9184 1444799 TimTec1_005767 OC1=C(C(N(C1=O)c2cccnc2)c3ccccc3)C(=O)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 G04 compound treatment 0.043 0.0647 0.15 -0.08 -0.0695 -0.19 0.103 0.12315785764623 0.253721525084863 0.1241 0.3526 1457617 TimTec1_005768 O=C(N1N=CCC1c2ccccc2)C3(CC4CC5CC(C4)C3)C5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 G05 compound treatment 0.333 0.355 0.83 0.045 0.0555 0.15 0.152 0.17215785764623 0.354668025509304 0.7746 0.8425 1406350 TimTec1_005769 Clc1ccccc1C(=O)Nc2ccc3nc(SCC(=O)N4CCc5ccccc45)sc3c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 G06 compound treatment 0.321 0.343 0.81 0.136 0.147 0.4 0.156 0.17615785764623 0.362908556156197 0.9074 0.9341 1302719 TimTec1_005770 COC(=O)c1ccccc1NCNc2ccccc2C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 G07 compound treatment 0.75 0.772 1.82 0.348 0.359 0.99 0.216 0.23615785764623 0.486516515859593 1.8977 0.8944 1261268 TimTec1_005771 CCCC(=C1C(=O)NC(=O)NC1=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 G08 compound treatment -0.517 -0.495 -1.17 -0.565 -0.554 -1.52 -0.469 -0.44884214235377 -0.92467435742085 -2.0862 -0.9798 1028239 TimTec1_005772 S=c1sscc1c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 G09 compound treatment 0.037 0.0587 0.14 0.036 0.0465 0.13 0.186 0.20615785764623 0.424712536007895 0.3987 0.8583 3211754 TimTec1_005773 CCOC(=O)Cc1nc(C)cs1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 G10 compound treatment 0.052 0.0737 0.17 0.217 0.228 0.63 0.156 0.17615785764623 0.362908556156197 0.6705 0.902 1366551 TimTec1_005774 CCC1C(OC(=O)C(C)(C)C1=O)c2cccc(Br)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 G11 compound treatment 0.038 0.0597 0.14 -0.042 -0.0315 -0.09 -0.064 -0.0438421423537703 -0.0903206294229235 -0.021 -0.1119 3087789 TimTec1_005775 CC(=O)OC(C)(C)C#CCN1CCCC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 G12 compound treatment 0.063 0.0847 0.2 -0.042 -0.0315 -0.09 0.086 0.10615785764623 0.218699269835568 0.1913 0.6209 3211755 TimTec1_005776 O=C/1Nc2ccccc2\C1=C/3\NC(=S)N(C3=O)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 G13 compound treatment 0.364 0.386 0.91 -0.042 -0.0315 -0.09 0.24 0.26015785764623 0.535959699740952 0.7833 0.7409 3087790 TimTec1_005777 CCOC1=NOC2C3CCC(C3)C21 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 G14 compound treatment 0.28 0.302 0.71 0.28 0.291 0.8 0.085 0.10515785764623 0.216639137173844 0.9957 0.9136 3211756 TimTec1_005778 COc1ccc(cc1)C2OCC(C)(CO2)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 G15 compound treatment 0.0 0.0217 0.05 0.174 0.185 0.51 0.611 0.63115785764623 1.30026891724029 1.0729 0.7682 3087791 TimTec1_005779 Nc1ccc(OC(F)(F)F)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 G16 compound treatment 0.13 0.152 0.36 -0.148 -0.137 -0.38 0.167 0.18715785764623 0.385570015435153 0.2105 0.3254 1233416 TimTec1_005780 C(Sc1nnnn1c2ccc3OCOc3c2)C4CC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 G17 compound treatment -0.038 -0.0163 -0.04 0.125 0.136 0.37 -0.097 -0.0768421423537703 -0.158305007259792 0.1014 0.2495 1922264 TimTec1_005781 CC1(C)COC(O)(CC1=O)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 G18 compound treatment 0.192 0.214 0.5 -0.048 -0.0375 -0.1 -0.061 -0.0408421423537703 -0.0841402314377537 0.1822 0.3504 1589793 TimTec1_005782 CCc1ccc(cc1)C2Nc3ccccc3C(=O)N2c4ccc(cc4)N(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 G19 compound treatment 0.194 0.216 0.51 0.318 0.329 0.9 0.222 0.24215785764623 0.498877311829933 1.1021 0.9588 3087792 TimTec1_005783 CSC1=NC2C(N1)N(C)C(=O)N2C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 G20 compound treatment 0.16 0.182 0.43 -0.174 -0.163 -0.45 -0.059 -0.0388421423537703 -0.0800199661143071 -0.0588 -0.094 1362774 TimTec1_005784 N=C1OC23CCCCC3C(C#N)(C#N)C1(C#N)C(O2)c4cccnc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 G21 compound treatment 0.222 0.244 0.57 0.0 0.0105 0.03 -0.289 -0.26884214235377 -0.55385047831066 0.0279 0.035 3087793 TimTec1_005785 O=C(Oc1ccc(cc1)c2cnc3ccccc3n2)/C=C/c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 G22 compound treatment -0.032 -0.0103 -0.02 0.125 0.136 0.37 0.211 0.23115785764623 0.476215852550977 0.4759 0.7866 1511555 TimTec1_005786 Clc1ccc2oc(=O)n(C(=O)NC3CCCCC3)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 G23 mock treatment -0.185 -0.163 -0.38 0.083 0.0935 0.26 -0.057 -0.0368421423537703 -0.0758997007908606 -0.1173 -0.2503 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 G24 mock treatment -0.088 -0.0663 -0.16 0.222 0.233 0.64 -0.079 -0.0588421423537703 -0.121222619348773 0.2088 0.3122 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 H01 compound treatment 0.063 0.0847 0.2 -0.031 -0.0205 -0.06 0.075 0.0951578576462297 0.196037810556612 0.1957 0.6866 1788039 TimTec1_005787 Fc1ccccc1c2nnn(CC(=O)N3CCCCC3)n2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 H02 compound treatment 0.176 0.198 0.46 -0.034 -0.0235 -0.06 -0.182 -0.16184214235377 -0.33341628350627 0.0387 0.0673 1578958 TimTec1_005788 COc1ccc(Cl)cc1S(=O)(=O)N2CCN(CC2)C3(CC4CC5CC(C4)C3)C5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 H03 compound treatment 0.25 0.272 0.64 0.423 0.434 1.19 -0.07 -0.0498421423537703 -0.102681425393263 0.9975 0.7357 3087794 TimTec1_005789 COc1cc2CC(C)(C)N=C(NC(C)C(=O)O)c2cc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 H04 compound treatment 0.346 0.368 0.86 0.4 0.411 1.13 0.088 0.10815785764623 0.222819535159014 1.2793 0.8891 3087795 TimTec1_005790 NCCN1C(=O)S/C(=C/c2cccs2)/C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 H05 compound treatment -0.077 -0.0553 -0.13 0.76 0.771 2.12 -0.052 -0.0318421423537703 -0.0655990374822442 1.1094 0.5227 1701075 TimTec1_005791 CCn1c(=N)n(CC(=O)c2cccs2)c3ccccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 H06 compound treatment 0.28 0.302 0.71 0.333 0.344 0.94 -0.073 -0.0528421423537703 -0.108861823378433 0.8919 0.752 1332043 TimTec1_005792 COC(=O)NC1CSCC1OC(=O)CCCN2C(=O)c3ccccc3C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 H07 compound treatment 0.04 0.0617 0.15 -0.087 -0.0765 -0.21 0.0 0.0201578576462297 0.0415278609273661 -0.0136 -0.0525 3087798 TimTec1_005793 COc1nsc(SC)c1C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 H08 compound treatment -0.37 -0.348 -0.82 -0.333 -0.322 -0.89 -0.25 -0.22984214235377 -0.473505304503453 -1.258 -0.9704 1015156 TimTec1_005794 COc1ccc(Cl)cc1NN 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 H09 compound treatment 0.385 0.407 0.96 0.222 0.233 0.64 0.1 0.12015785764623 0.247541127099694 1.0641 0.9043 1397048 TimTec1_005795 COc1cc2ccccc2cc1C(=O)NC(C)Cc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 H10 compound treatment 0.31 0.332 0.78 0.222 0.233 0.64 0.306 0.32615785764623 0.671928455414688 1.2073 0.9963 3087801 TimTec1_005796 CC1(C)CC(=O)C2=C(C1)N(C(=C(C#N)C2c3ccsc3)N)c4c(F)cccc4F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 H11 compound treatment 0.679 0.701 1.65 0.185 0.196 0.54 0.243 0.26315785764623 0.542140097726122 1.5748 0.867 1338227 TimTec1_005797 COc1ccc(NC(=O)c2cnn(c2NC(=O)c3ccccc3F)c4ccccc4)c(OC)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 H12 compound treatment 0.079 0.101 0.24 -0.083 -0.0725 -0.2 0.119 0.13915785764623 0.286683647672436 0.1873 0.444 1493728 TimTec1_005798 C1Oc2ccc(cc2O1)c3cc4ccccn4c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 H13 compound treatment 0.306 0.328 0.77 0.125 0.136 0.37 0.143 0.16315785764623 0.336126831553794 0.8541 0.9287 1440128 TimTec1_005799 COc1cc(NC(=O)NC2(CC2)c3ccccc3)c(OC)cc1Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 H14 compound treatment 0.486 0.508 1.19 -0.379 -0.368 -1.01 -0.216 -0.19584214235377 -0.403460794004861 -0.128 -0.0791 1272978 TimTec1_005800 Cc1cc(NS(=O)(=O)c2ccccc2)cc(c1O)S(=O)(=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 H15 compound treatment 0.633 0.655 1.54 0.643 0.654 1.8 0.927 0.94715785764623 1.95127083834484 3.0525 0.9954 3211757 TimTec1_005801 Cc1cc(Cl)nc(NN)c1C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 H16 compound treatment 0.0 0.0217 0.05 -0.192 -0.181 -0.5 -0.138 -0.11784214235377 -0.242770446390446 -0.3986 -0.7158 1520603 TimTec1_005802 Cn1c2ccc(Br)cc2c3nnc(SCc4ccc5nonc5c4)nc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 H17 compound treatment -0.3 -0.278 -0.65 -0.292 -0.281 -0.77 -0.057 -0.0368421423537703 -0.0758997007908606 -0.8684 -0.8545 1486800 TimTec1_005803 CN(C)CP(=O)(O)CCn1c2ccccc2c3ccccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 H18 compound treatment 0.12 0.142 0.33 0.25 0.261 0.72 0.162 0.18215785764623 0.375269352126537 0.8224 0.9406 1194716 TimTec1_005804 OC(=O)C1Sc2c(sc(=O)n2Cc3ccccc3)C4C1C(=O)Oc5ccccc45 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 H19 compound treatment 0.0 0.0217 0.05 0.042 0.0525 0.14 -0.062 -0.0418421423537703 -0.086200364099477 0.063 0.3586 1203354 TimTec1_005805 Nc1nnc(CCCn2c(=O)oc3ccccc23)s1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 H20 compound treatment -0.44 -0.418 -0.98 -0.654 -0.643 -1.77 -0.259 -0.23884214235377 -0.492046498458962 -1.8731 -0.8994 3087859 TimTec1_005806 CC/N=C\1/S/C(=C/c2ccc(o2)c3ccc(F)cc3)/C(=O)N1CC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 H21 compound treatment -0.269 -0.247 -0.58 -0.143 -0.132 -0.36 -0.379 -0.35884214235377 -0.739262417865755 -0.9729 -0.9645 1544104 TimTec1_005807 CN(C)c1ccc(cc1)C2OC(=O)C(C)(C)C(=O)C2(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 H22 compound treatment 0.192 0.214 0.5 0.143 0.154 0.42 -0.048 -0.0278421423537703 -0.0573585068353511 0.5007 0.76 3211853 TimTec1_005808 CCCn1c2ccccc2c3nnc(SCC(=O)NCc4ccc5OCOc5c4)nc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 H23 mock treatment -0.069 -0.0473 -0.11 0.192 0.203 0.56 0.118 0.13815785764623 0.284623515010712 0.4213 0.6636 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 H24 mock treatment 0.158 0.18 0.42 0.0 0.0105 0.03 0.068 0.0881578576462297 0.181616881924549 0.3656 0.7932 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 I01 compound treatment 0.298 0.32 0.75 0.261 0.272 0.75 0.414 0.43415785764623 0.894422782880802 1.3813 0.9963 1315061 TimTec1_005809 CCOC1(C)N(Nc2ccccc2C(=O)CC)c3ccccc3C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 I02 compound treatment 0.259 0.281 0.66 0.125 0.136 0.37 0.379 0.39915785764623 0.822318139720487 1.071 0.9576 1011005 TimTec1_005810 OC(=O)CSc1ccccc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 I03 compound treatment 0.174 0.196 0.46 0.091 0.102 0.28 0.214 0.23415785764623 0.482396250536147 0.7053 0.9759 3211854 TimTec1_005811 CC1(C)OC(=O)N(Nc2ccccc2)C1(C)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 I04 compound treatment 0.038 0.0597 0.14 0.1 0.111 0.3 0.04 0.0601578576462297 0.123933167396297 0.3279 0.9191 3087863 TimTec1_005812 Cc1c(Cl)cccc1NN 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 I05 compound treatment 0.0 0.0217 0.05 0.3 0.311 0.85 0.308 0.32815785764623 0.676048720738135 0.9124 0.8372 1462704 TimTec1_005813 CC(C)(C)NC(=O)CSc1nc2ccc(cc2s1)N3C(=O)c4ccccc4C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 I06 compound treatment 0.048 0.0697 0.16 -0.095 -0.0845 -0.23 -0.2 -0.17984214235377 -0.370498671417289 -0.2533 -0.5425 1663326 TimTec1_005814 Cc1cc(C)n2nc(nc2n1)S(=O)(=O)Nc3ccccc3C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 I07 compound treatment -0.217 -0.195 -0.46 -0.158 -0.147 -0.41 0.167 0.18715785764623 0.385570015435153 -0.2766 -0.3822 3211855 TimTec1_005815 C1C/C(=C\c2nc3ccccc3[nH]2)/C(=C1)N4CCOCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 I08 compound treatment -0.08 -0.0583 -0.14 0.048 0.0585 0.16 0.033 0.0531578576462297 0.109512238764234 0.0769 0.3227 1375813 TimTec1_005816 CN(C)c1ccc(cc1)C2N(Cc3ccccc3)C(=O)C(=C2C(=O)c4ccc(Cl)cc4)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 I09 compound treatment 0.364 0.386 0.91 -0.045 -0.0345 -0.09 0.235 0.25515785764623 0.525659036432335 0.7726 0.7339 3087867 TimTec1_005817 COC(=O)c1c(CSC(=N)N)nc2n(Cc3ccccc3)c4ccccc4n12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 I10 compound treatment 0.409 0.431 1.01 -0.045 -0.0345 -0.09 0.4 0.42015785764623 0.865580925616676 1.03 0.771 3211856 TimTec1_005818 CC1=C(OC(=O)c2ccccc2)C(C)(C)C(OC1=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 I11 compound treatment 0.5 0.522 1.23 0.545 0.556 1.53 0.968 0.98815785764623 2.0357362774755 2.7652 0.9788 3087868 TimTec1_005819 COC(=O)c1ccc(/N=C/2\SC(CC(=O)N2C)C(=O)O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 I12 compound treatment 0.273 0.295 0.69 0.174 0.185 0.51 0.853 0.87315785764623 1.79882102137732 1.7315 0.8687 3211857 TimTec1_005820 COc1ccc(/C=N/c2nnc(c3ccccc3)c(n2)c4ccccc4)c(C(=O)O)c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 I13 compound treatment 0.444 0.466 1.1 0.043 0.0535 0.15 0.034 0.0541578576462297 0.111572371425957 0.7818 0.7038 3087871 TimTec1_005821 CC1CN(CN2C(=O)/C(=N\c3ccc4ccccc4c3)/c5ccccc25)CC(C)O1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 I14 compound treatment -0.154 -0.132 -0.31 0.087 0.0975 0.27 -0.097 -0.0768421423537703 -0.158305007259792 -0.1164 -0.2644 1190190 TimTec1_005822 CC(=O)OC1c2ccccc2NC(c3ccccc3)C1(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 I15 compound treatment 0.292 0.314 0.74 0.273 0.284 0.78 0.207 0.22715785764623 0.467975321904084 1.146 0.9789 1442650 TimTec1_005823 COC(=O)C1=C(C)NC(=C(C#N)C1c2cccs2)SCC(=O)C3(CC4CC5CC(C4)C3)C5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 I16 compound treatment 0.308 0.33 0.78 0.087 0.0975 0.27 0.037 0.0571578576462297 0.117752769411127 0.6705 0.8088 3087873 TimTec1_005824 SC1=C(C#N)C2(CCCCC2)C(C(=N)N1)c3nc(cs3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 I17 compound treatment 0.24 0.262 0.62 0.095 0.106 0.29 -0.214 -0.19384214235377 -0.399340528681415 0.2923 0.3704 1201213 TimTec1_005825 OC(=O)c1ccc(N=NN2CCCC2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 I18 compound treatment 0.182 0.204 0.48 0.136 0.147 0.4 0.138 0.15815785764623 0.325826168245178 0.6972 0.9881 3211858 TimTec1_005826 CSc1ccc(cc1)S(=O)(=O)Nc2ccc(N3CCOCC3)c(Cl)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 I19 compound treatment 0.348 0.37 0.87 0.0 0.0105 0.03 -0.056 -0.0358421423537703 -0.0738395681291373 0.4762 0.5453 1656330 TimTec1_005827 CC(C)(CN1CCN(CC1)C(c2ccccc2)c3ccccc3)NS(=O)(=O)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 I20 compound treatment 0.25 0.272 0.64 -0.042 -0.0315 -0.09 0.0 0.0201578576462297 0.0415278609273661 0.343 0.5308 1594685 TimTec1_005828 CC1C(C#N)(C#N)C2(C#N)C(OC1(C)OC2=N)c3ccncc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 I21 compound treatment -0.08 -0.0583 -0.14 -0.05 -0.0395 -0.11 -0.152 -0.13184214235377 -0.271612303654572 -0.2987 -0.9245 3211859 TimTec1_005829 O=C/1N(CN2CCN(CC2)c3ccccc3)c4ccccc4\C1=N\c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 I22 compound treatment 0.033 0.0547 0.13 0.043 0.0535 0.15 0.161 0.18115785764623 0.373209219464813 0.3746 0.8893 1426903 TimTec1_005830 Nc1c(C#N)c(c(C#N)c2nc3ccccc3n12)c4cccc(O)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 I23 mock treatment 0.048 0.0697 0.16 -0.048 -0.0375 -0.1 -0.067 -0.0468421423537703 -0.0965010274080934 -0.0205 -0.0949 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 I24 mock treatment 0.0 0.0217 0.05 0.0 0.0105 0.03 -0.185 -0.16484214235377 -0.33959668149144 -0.1499 -0.4351 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 J01 compound treatment 0.184 0.206 0.48 -0.038 -0.0275 -0.08 0.038 0.0581578576462297 0.11981290207285 0.3049 0.6049 1380440 TimTec1_005831 CC(C)(CO)NC1(CC2CC3CC(C2)C1)C3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 J02 compound treatment 0.308 0.33 0.78 0.069 0.0795 0.22 0.29 0.31015785764623 0.638966332827116 0.9428 0.9169 1328534 TimTec1_005832 Clc1ccc(Cl)c(c1)S(=O)(=O)NCCC2(CC3CC4CC(C3)C2)C4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 J03 compound treatment 0.042 0.0637 0.15 0.286 0.297 0.81 -0.25 -0.22984214235377 -0.473505304503453 0.2835 0.2971 3211860 TimTec1_005833 FC(F)(F)C1=CC(=NCCN1)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 J04 compound treatment -0.348 -0.326 -0.77 -0.35 -0.339 -0.93 -0.031 -0.0108421423537703 -0.0223362515860555 -0.9947 -0.8232 1159735 TimTec1_005834 CN(C)P1(=O)Nc2ccccc2S1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 J05 compound treatment -0.042 -0.0203 -0.05 0.3 0.311 0.85 0.583 0.60315785764623 1.24258520271204 1.1824 0.784 1421447 TimTec1_005835 CC(C)(O)C1(C)NCCc2ccccc21 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 J06 compound treatment 0.0 0.0217 0.05 0.095 0.106 0.29 -0.074 -0.0538421423537703 -0.110921956040156 0.1328 0.4221 1178221 TimTec1_005836 CC1CC2(CC(C)(C)C1)NN(C(=S)N2)c3ccc(C)c(C)c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 J07 compound treatment -0.208 -0.186 -0.44 -0.091 -0.0805 -0.22 -0.067 -0.0468421423537703 -0.0965010274080934 -0.4364 -0.8723 1709992 TimTec1_005837 CC1(C)CC(CC(C)(C)N1)NCc2ccco2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 J08 compound treatment 0.208 0.23 0.54 4.063 4.07 4.62 0.273 0.29315785764623 0.60394407757782 3.3302 0.7094 1603180 TimTec1_005838 O=C(NC1CCCCC1)C2CC(=O)OC32CCCCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 J09 compound treatment -0.045 -0.0233 -0.05 0.13 0.141 0.39 0.053 0.0731578576462297 0.1507148919987 0.2783 0.6654 1526847 TimTec1_005839 Cc1ccc2c3C(C4=C(CCCC4=O)Nc3ccc2n1)c5ccccc5C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 J10 compound treatment -0.741 -0.719 -1.69 -0.727 -0.716 -1.97 -1.029 -1.00884214235377 -2.07834864798588 -3.3135 -0.9964 3211861 TimTec1_005840 CCc1nc2sc(C(=O)Nc3ccc(OC(F)(F)F)cc3)c(N)c2cc1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 J11 compound treatment 0.13 0.152 0.36 0.083 0.0935 0.26 0.385 0.40515785764623 0.834678935690827 0.8363 0.8864 1564041 TimTec1_005841 CCN(C(=O)Cn1nnc(n1)c2ccc3OCOc3c2)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 J12 compound treatment 0.375 0.397 0.93 0.435 0.446 1.22 0.0 0.0201578576462297 0.0415278609273661 1.2695 0.8244 3087925 TimTec1_005842 FC(F)(F)c1nnc2SCC(=Nn12)c3ccc(Cl)cc3Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 J13 compound treatment 0.878 0.9 2.12 0.174 0.185 0.51 -0.111 -0.0908421423537703 -0.187146864523917 1.4066 0.644 3211862 TimTec1_005843 CCN1C(=O)C2NN=C(C2C1=O)C(=O)c3nc(Cl)ccc3Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 J14 compound treatment 0.259 0.281 0.66 0.583 0.594 1.63 0.258 0.27815785764623 0.573042087651971 1.6536 0.8936 1209557 TimTec1_005844 COc1ccc(cc1)C(=O)Nc2cc(C)c(O)c(c2C)S(=O)(=O)c3ccc(Cl)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 J15 compound treatment 5.542 5.56 4.24 5.045 5.06 4.85 2.719 2.73915785764623 3.12429011286397 7.0512 0.985 3211863 TimTec1_005845 Sc1nc(SCCOc2ccccc2)nc3ccccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 J16 compound treatment -0.04 -0.0183 -0.04 0.048 0.0585 0.16 0.033 0.0531578576462297 0.109512238764234 0.1312 0.6581 3087928 TimTec1_005846 CC(C)(C)C(=O)/C=C/1\NCCN\C1=C/C(=O)C(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 J17 compound treatment -0.417 -0.395 -0.93 -0.5 -0.489 -1.34 -0.187 -0.16684214235377 -0.343716946814886 -1.5119 -0.9048 1272266 TimTec1_005847 OC(=O)C(Cc1ccco1)P(=O)(O)CN2CCOCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 J18 compound treatment 0.273 0.295 0.69 0.0 0.0105 0.03 0.08 0.10015785764623 0.206338473865228 0.5361 0.7406 1688384 TimTec1_005848 O=C(Nc1ccccc1)c2cccc(c2)S(=O)(=O)NCC3(CC4CC5CC(C4)C3)C5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 J19 compound treatment -0.138 -0.116 -0.27 0.136 0.147 0.4 -0.161 -0.14084214235377 -0.290153497610081 -0.0931 -0.1642 1696945 TimTec1_005849 COc1cccc(c1)C(=O)Nc2cccc(C)n2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 J20 compound treatment 0.136 0.158 0.37 0.045 0.0555 0.15 0.063 0.0831578576462297 0.171316218615932 0.4012 0.9198 3087931 TimTec1_005850 Cc1cccn2cc(cc12)c3ccc(Cl)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 J21 compound treatment 0.522 0.544 1.28 0.04 0.0505 0.14 0.027 0.0471578576462297 0.0971514427938945 0.8747 0.678 1142933 TimTec1_005851 Cc1ccc(cc1)C(=O)C2OC(=O)C(C)(C)C(=O)C2(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 J22 compound treatment -0.071 -0.0493 -0.12 0.182 0.193 0.53 0.029 0.0491578576462297 0.101271708117341 0.2969 0.5388 3211864 TimTec1_005852 COc1cccc2cc(C(=O)NCCc3c(C)[nH]c4ccc(OC(F)(F)F)cc34)c(=O)oc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 J23 mock treatment 0.12 0.142 0.33 0.043 0.0535 0.15 -0.049 -0.0288421423537703 -0.0594186394970744 0.243 0.6585 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 J24 mock treatment 0.154 0.176 0.41 0.0 0.0105 0.03 0.136 0.15615785764623 0.321705902921731 0.441 0.8409 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 K01 compound treatment 0.313 0.335 0.79 0.458 0.469 1.29 0.12 0.14015785764623 0.288743780334159 1.3645 0.8881 1683560 TimTec1_005853 CCn1c(nc2ccccc12)C(O)c3cc(c(O)c(c3)C(C)(C)C)C(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 K02 compound treatment 0.16 0.182 0.43 0.269 0.28 0.77 0.122 0.14215785764623 0.292864045657606 0.8593 0.9275 3088026 TimTec1_005854 O=C1CSC2=NCN(CN12)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 K03 compound treatment -0.16 -0.138 -0.33 -0.217 -0.206 -0.57 -0.169 -0.14884214235377 -0.306634558903867 -0.6925 -0.9586 3087964 TimTec1_005855 CCOC(=O)C1=C(C)NC(=NC1c2ccc(OC(=O)C)c(OC)c2)SC(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 K04 compound treatment -0.04 -0.0183 -0.04 -0.214 -0.203 -0.56 0.172 0.19215785764623 0.395870678743769 -0.1191 -0.1736 3087966 TimTec1_005856 CC(=O)NCCOc1cccc2cccnc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 K05 compound treatment 0.154 0.176 0.41 0.043 0.0535 0.15 -0.125 -0.10484214235377 -0.215988721788043 0.1988 0.4066 1264565 TimTec1_005857 Cn1c(SCc2ccc(F)c3ccccc23)nc4ccccc4c1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 K06 compound treatment 0.16 0.182 0.43 0.091 0.102 0.28 0.172 0.19215785764623 0.395870678743769 0.6364 0.9853 3211865 TimTec1_005858 Clc1ccc(/N=C/2\C(=O)N(CN3CCc4ccccc4C3)c5ccccc25)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 K07 compound treatment 0.529 0.551 1.3 0.273 0.284 0.78 0.258 0.27815785764623 0.573042087651971 1.5286 0.9455 1638757 TimTec1_005859 CCN(CC)P1(=O)COc2ccccc2OC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 K08 compound treatment 0.261 0.283 0.66 0.182 0.193 0.53 0.429 0.44915785764623 0.925324772806651 1.2236 0.974 3211945 TimTec1_005860 CCC1CCC2(CC1)SCC(=O)N2c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 K09 compound treatment 0.067 0.0887 0.21 0.2 0.211 0.58 -0.103 -0.0828421423537703 -0.170665803230131 0.3559 0.5576 1385466 TimTec1_005861 COc1ccc(cc1)N(C)C(=O)C2COc3ccccc3O2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 K10 compound treatment 0.143 0.165 0.39 0.04 0.0505 0.14 0.314 0.33415785764623 0.688409516708474 0.7013 0.8744 1301245 TimTec1_005862 Cc1ccc(NS(=O)(=O)c2c(C)ccc3nsnc23)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 K11 compound treatment -0.517 -0.495 -1.17 -0.5 -0.489 -1.34 -0.514 -0.49384214235377 -1.0173803271984 -2.0366 -0.9936 3087971 TimTec1_005863 CN(C)/C=N\c1ccc2nonc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 K12 compound treatment 0.265 0.287 0.67 0.133 0.144 0.39 0.256 0.27615785764623 0.568921822328524 0.9455 0.9784 1432844 TimTec1_005864 CCOC(=O)c1c(CN2CCCC2)n(C)c3cc(Br)c(OC)cc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 K13 compound treatment 0.049 0.0707 0.17 0.261 0.272 0.75 0.125 0.14515785764623 0.299044443642775 0.6994 0.8521 3211946 TimTec1_005865 CSC1=NC2(CC(Oc3cc(O)ccc32)c4ccccc4)CC(C)(C)N1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 K14 compound treatment -0.042 -0.0203 -0.05 -0.038 -0.0275 -0.08 -0.057 -0.0368421423537703 -0.0758997007908606 -0.115 -0.9811 3087973 TimTec1_005866 CC(=O)N1C(=O)/C(=C\c2cccnc2)/NC1=S 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 K15 compound treatment -0.13 -0.108 -0.25 0.0 0.0105 0.03 -0.08 -0.0598421423537703 -0.123282752010496 -0.2016 -0.7084 1685221 TimTec1_005867 CCOC(=O)c1c(NC(=O)CSc2nccn2C)sc3CC(C)CCc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 K16 compound treatment 0.154 0.176 0.41 0.167 0.178 0.49 0.128 0.14815785764623 0.305224841627945 0.6965 0.9831 3087975 TimTec1_005868 Oc1ccccc1c2cc(nn2Cc3ccc(Cl)cc3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 K17 compound treatment 0.13 0.152 0.36 0.0 0.0105 0.03 0.008 0.0281578576462297 0.0580089222211522 0.2562 0.7065 1551420 TimTec1_005869 COC(=O)c1ccc(N=NN2CCCCCC2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 K18 compound treatment 0.088 0.11 0.26 0.083 0.0935 0.26 0.382 0.40215785764623 0.828498537705657 0.7757 0.8571 1545682 TimTec1_005870 COc1ccc(cc1)C2CC(=O)Oc3ccc(cc23)C(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 K19 compound treatment 0.103 0.125 0.29 0.087 0.0975 0.27 0.086 0.10615785764623 0.218699269835568 0.4503 0.993 1253632 TimTec1_005871 O=C(N(Cc1ccccc1)c2ccccn2)C3(CC4CC5CC(C4)C3)C5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 K20 compound treatment 0.667 0.689 1.62 0.391 0.402 1.1 0.233 0.25315785764623 0.521538771108889 1.8734 0.9237 3211947 TimTec1_005872 COc1nc(OC)nc(n1)n2cnc(NC(=O)Nc3cccc(Cl)c3)n2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 K21 compound treatment -0.115 -0.0933 -0.22 -0.296 -0.285 -0.78 -0.257 -0.23684214235377 -0.487926233135515 -0.8613 -0.9072 1118061 TimTec1_005873 Sc1nc2-c3ccccc3CC(C4CCCCC4)c2c(=O)[nH]1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 K22 compound treatment 0.036 0.0577 0.14 -0.12 -0.109 -0.3 0.303 0.32315785764623 0.665748057429518 0.289 0.389 3211948 TimTec1_005874 CCC(C#N)C1(CC2CC3CC(C2)C1)C3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 K23 mock treatment -0.032 -0.0103 -0.02 -0.292 -0.281 -0.77 0.029 0.0491578576462297 0.101271708117341 -0.4021 -0.5153 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 K24 mock treatment -0.086 -0.0643 -0.15 0.037 0.0475 0.13 -0.079 -0.0588421423537703 -0.121222619348773 -0.082 -0.3505 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 L01 compound treatment -0.375 -0.353 -0.83 0.75 0.761 2.09 0.375 0.39515785764623 0.814077609073594 1.1966 0.5003 3087980 TimTec1_005875 COC(=O)c1ccc(cc1)C2OCC(C)(C)CO2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 L02 compound treatment -0.082 -0.0603 -0.14 -0.129 -0.118 -0.33 0.161 0.18115785764623 0.373209219464813 -0.0544 -0.1056 1135137 TimTec1_005876 CCOc1ccc(CCNS(=O)(=O)c2c(C)cc(C)cc2C)cc1OCC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 L03 compound treatment 0.071 0.0927 0.22 0.25 0.261 0.72 0.219 0.23915785764623 0.492696913844763 0.8236 0.9192 3211949 TimTec1_005877 COc1ccc(CN/2C(=O)CC(S\C2=N/c3ccccc3)C(=O)N)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 L04 compound treatment 0.192 0.214 0.5 0.407 0.418 1.15 0.071 0.0911578576462297 0.187797279909719 1.061 0.8377 1515423 TimTec1_005878 CCOc1nc(Cl)nc(n1)N2CCCCC2C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 L05 compound treatment -0.12 -0.0983 -0.23 -0.227 -0.216 -0.59 0.0 0.0201578576462297 0.0415278609273661 -0.453 -0.7083 3088028 TimTec1_005879 COc1ccc(cc1)C(=O)NC(N2CCCCC2c3cccnc3)(C(F)(F)F)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 L06 compound treatment 0.208 0.23 0.54 0.318 0.329 0.9 0.371 0.39115785764623 0.805837078426701 1.2984 0.9797 1732675 TimTec1_005880 CCOc1ccc(CC(=O)Nc2ccccc2)cc1OCC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 L07 compound treatment -0.2 -0.178 -0.42 -0.167 -0.156 -0.43 -0.1 -0.0798421423537703 -0.164485405244961 -0.5854 -0.9399 1230635 TimTec1_005881 Cc1ccc2c3C(C4=C(CCCC4=O)Nc3ccc2n1)c5ccc(O)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 L08 compound treatment 0.4 0.422 0.99 0.074 0.0845 0.23 0.148 0.16815785764623 0.346427494862411 0.9068 0.8427 1233176 TimTec1_005882 CCNC(=O)C1CC(=O)OC21CCCCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 L09 compound treatment 0.423 0.445 1.05 0.143 0.154 0.42 0.303 0.32315785764623 0.665748057429518 1.2319 0.9406 1157682 TimTec1_005883 COCc1cc(C)nc(SCC(=O)N2CCCCC2)c1C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 L10 compound treatment 0.036 0.0577 0.14 0.143 0.154 0.42 -0.178 -0.15784214235377 -0.325175752859377 0.1341 0.2441 3088032 TimTec1_005884 CC(=O)ON1C(C)(C)C=C(C(=O)N)C1(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 L11 compound treatment 0.25 0.272 0.64 0.154 0.165 0.45 0.242 0.26215785764623 0.540079965064398 0.9418 0.9903 3211950 TimTec1_005885 COc1ccccc1n2c(S)nnc2Cc3ccc(Cl)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 L12 compound treatment -0.115 -0.0933 -0.22 -0.1 -0.0895 -0.25 -0.119 -0.0988421423537703 -0.203627925817704 -0.3863 -0.997 1274328 TimTec1_005886 COc1ccccc1C2C3=C(CCCC3=O)Nc4ccc5ncccc5c24 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 L13 compound treatment -0.031 -0.00935 -0.02 0.028 0.0385 0.11 -0.133 -0.11284214235377 -0.232469783081829 -0.0858 -0.3345 3211951 TimTec1_005887 COC(=O)C1=CN(CC2(CC3CC4CC(C3)C2)C4)C=C(C1c5ccc(F)cc5)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 L14 compound treatment -0.129 -0.107 -0.25 0.031 0.0415 0.11 -0.065 -0.0448421423537703 -0.0923807620846468 -0.1332 -0.4561 1513069 TimTec1_005888 CC(C)c1c(NC(=O)c2ccc(Cl)cc2)cc(C)c(O)c1S(=O)(=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 L15 compound treatment -0.393 -0.371 -0.87 -0.444 -0.433 -1.19 -0.833 -0.81284214235377 -1.67456264628812 -2.1588 -0.9668 1273520 TimTec1_005889 CCn1c(SCCn2c(=S)n(C)c3ccccc23)nc4ccccc14 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 L16 compound treatment 0.111 0.133 0.31 0.231 0.242 0.66 0.333 0.35315785764623 0.727552037281216 0.9834 0.9519 1715744 TimTec1_005890 C(N1CCCC1)c2cc3ccccc3c4COCc42 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 L17 compound treatment 0.25 0.272 0.64 0.167 0.178 0.49 0.097 0.11715785764623 0.241360729114524 0.79 0.9411 1402014 TimTec1_005891 Cc1nc2cccc(C(=O)Oc3ccc(cc3)C(C)(C)C)c2o1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 L18 compound treatment 0.2 0.222 0.52 0.261 0.272 0.75 0.31 0.33015785764623 0.680168986061581 1.1245 0.9896 1594146 TimTec1_005892 O=C(Nc1ccccc1)c2cccc(c2)S(=O)(=O)NCCC3(CC4CC5CC(C4)C3)C5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 L19 compound treatment 0.24 0.262 0.62 0.087 0.0975 0.27 56.615 56.6351578576462 4.74541556223306 3.2499 0.6781 3088038 TimTec1_005893 CCc1nnc(NC(=O)CSc2nnc(c3cccs3)n2CC=C)s1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 L20 compound treatment -0.148 -0.126 -0.3 -0.259 -0.248 -0.68 -0.179 -0.15884214235377 -0.3272358855211 -0.7547 -0.9279 3211952 TimTec1_005894 CCN(CC)c1ccc(C=C2C(=O)OC(OC2=O)c3ccccc3)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 L21 compound treatment 0.308 0.33 0.78 0.393 0.404 1.11 0.045 0.0651578576462297 0.134233830704913 1.1654 0.8571 3088039 TimTec1_005895 OC(=O)/C(=C/C(=O)c1ccccc1)/Nc2ccc(OC(F)(F)F)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 L22 compound treatment 0.143 0.165 0.39 0.2 0.211 0.58 0.15 0.17015785764623 0.350547760185857 0.76 0.975 1788194 TimTec1_005896 CCOC(=O)c1c(C)c(NC(=O)C)c(C)n1C(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 L23 mock treatment 0.207 0.229 0.54 0.077 0.0875 0.24 -0.114 -0.0938421423537703 -0.193327262509087 0.3378 0.5447 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 L24 mock treatment 0.081 0.103 0.24 0.147 0.158 0.43 -0.091 -0.0708421423537703 -0.145944211289452 0.3051 0.5904 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 M01 compound treatment 0.614 0.636 1.5 0.12 0.131 0.36 -0.193 -0.17284214235377 -0.356077742785226 0.8649 0.5479 1430182 TimTec1_005897 Cc1cc(NC(=O)c2cccc(c2)S(=O)(=O)Nc3ccc(C)cc3)no1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 M02 compound treatment 0.29 0.312 0.73 0.333 0.344 0.94 0.207 0.22715785764623 0.467975321904084 1.2385 0.9649 1516860 TimTec1_005898 CCN1C2OC3OC4C(OC3OC2N(CC)S1(=O)=O)N(CC)S(=O)(=O)N4CC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 M03 compound treatment 0.043 0.0647 0.15 0.52 0.531 1.46 0.313 0.33315785764623 0.686349384046751 1.3257 0.8191 1315988 TimTec1_005899 Clc1ccccc1NCn2nc(c3ccccc3)n(CC=C)c2=S 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 M04 compound treatment 0.0 0.0217 0.05 0.1 0.111 0.3 -0.129 -0.10884214235377 -0.224229252434936 0.0753 0.1977 3088042 TimTec1_005900 CCC(=O)NC(Nc1sc(C)c(CC)c1C#N)(C(F)(F)F)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 M05 compound treatment -0.042 -0.0203 -0.05 -0.167 -0.156 -0.43 -0.067 -0.0468421423537703 -0.0965010274080934 -0.3316 -0.7481 3211953 TimTec1_005901 CC(C)C1C(=C(N)Oc2n[nH]c(C)c12)C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 M06 compound treatment 0.087 0.109 0.26 0.1 0.111 0.3 -0.214 -0.19384214235377 -0.399340528681415 0.0924 0.1641 1171314 TimTec1_005902 COc1ccc(OC)c(CNc2ccc3n(C)c(C)nc3c2)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 M07 compound treatment 0.318 0.34 0.8 0.15 0.161 0.44 0.033 0.0531578576462297 0.109512238764234 0.7792 0.8477 3088045 TimTec1_005903 CCOC(=O)C1=C(C)NC(=NC1c2ccccc2)SCC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 M08 compound treatment 0.4 0.422 0.99 0.286 0.297 0.81 0.014 0.0341578576462297 0.0703697181914919 1.0838 0.843 1705094 TimTec1_005904 OC(=O)Cc1c(Sc2ccccc2)c3ccccc3n1Cc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 M09 compound treatment 0.167 0.189 0.44 0.1 0.111 0.3 -0.083 -0.0628421423537703 -0.129463149995666 0.3569 0.6451 3211954 TimTec1_005905 CN(C)c1ccc(/C=C/2\C(=O)N(N=C2C(=O)Nc3ccccc3)c4ccccc4)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 M10 compound treatment -0.087 -0.0653 -0.15 0.85 0.861 2.36 0.108 0.12815785764623 0.26402218839348 1.4289 0.5993 1621165 TimTec1_005906 O1c2ccccc2N=C(c3ccccc3)c4ccccc14 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 M11 compound treatment 0.167 0.189 0.44 0.103 0.114 0.31 0.206 0.22615785764623 0.465915189242361 0.7054 0.9864 1640716 TimTec1_005907 CCN(CC)C(=O)c1cn(nc1C2(CC3CC4CC(C3)C2)C4)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 M12 compound treatment 0.571 0.593 1.39 0.652 0.663 1.82 0.25 0.27015785764623 0.556561026358185 2.1773 0.9228 3211955 TimTec1_005908 OC(=O)C1CC(=O)N(CCc2ccccc2)/C(=N/CCc3ccccc3)/S1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 M13 compound treatment -0.481 -0.459 -1.08 -0.12 -0.109 -0.3 -0.141 -0.12084214235377 -0.248950844375616 -0.9413 -0.8192 3088114 TimTec1_005909 CCCN1C(=O)/C(=C/C=C\2/Sc3ccccc3N2CCO)/SC1=S 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 M14 compound treatment -0.093 -0.0713 -0.17 0.087 0.0975 0.27 0.114 0.13415785764623 0.276382984363819 0.2174 0.5177 1416853 TimTec1_005910 CCCCC(=O)Nc1ccc(cc1)c2csc(n2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 M15 compound treatment 0.042 0.0637 0.15 -0.043 -0.0325 -0.09 -0.167 -0.14684214235377 -0.302514293580421 -0.1397 -0.4001 3088116 TimTec1_005911 FC(F)(F)c1cccc(/N=C/2\C(=O)N(CN3CCc4ccccc4C3)c5ccccc25)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 M16 compound treatment 0.259 0.281 0.66 0.25 0.261 0.72 0.367 0.38715785764623 0.797596547779808 1.255 0.997 1117685 TimTec1_005912 CN(C)c1ccc(cc1)C2OC(COc3ccccc3)CN(O2)C(=O)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 M17 compound treatment 0.083 0.105 0.25 0.087 0.0975 0.27 -0.041 -0.0208421423537703 -0.0429375782032882 0.2721 0.7425 1411622 TimTec1_005913 O=C(N(c1ccccc1)c2ccccc2)c3ccccc3C(=O)N4CCCCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 M18 compound treatment 0.143 0.165 0.39 0.053 0.0635 0.17 0.3 0.32015785764623 0.659567659444348 0.7052 0.8989 1119974 TimTec1_005914 COc1ccc(cc1)c2nc(SCc3ccccc3C#N)[nH]c(=O)c2C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 M19 compound treatment -0.182 -0.16 -0.38 -0.1 -0.0895 -0.25 0.407 0.42715785764623 0.880001854248739 0.1484 0.1501 1518985 TimTec1_005915 CC(C1C(=C(N)Oc2c1c(=O)oc3ccccc23)C#N)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 M20 compound treatment 0.364 0.386 0.91 0.143 0.154 0.42 -0.067 -0.0468421423537703 -0.0965010274080934 0.7117 0.708 3088119 TimTec1_005916 FC(F)(F)c1ccc(cc1)C(=O)Nc2cccc3ccccc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 M21 compound treatment 0.174 0.196 0.46 0.238 0.249 0.68 -0.081 -0.0608421423537703 -0.125342884672219 0.5877 0.7054 1232476 TimTec1_005917 CC1CN(C(=O)C)c2ccccc2NC1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 M22 compound treatment 0.125 0.147 0.34 0.15 0.161 0.44 0.036 0.0561578576462297 0.115692636749404 0.5207 0.9105 1452888 TimTec1_005918 O=C1N(C(=O)c2cccc3cccc1c23)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 M23 mock treatment -0.115 -0.0933 -0.22 0.069 0.0795 0.22 -0.061 -0.0408421423537703 -0.0841402314377537 -0.0492 -0.1532 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 M24 mock treatment 0.0 0.0217 0.05 0.0 0.0105 0.03 -0.07 -0.0498421423537703 -0.102681425393263 -0.0131 -0.1112 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 N01 compound treatment 0.301 0.323 0.76 0.167 0.178 0.49 -0.241 -0.22084214235377 -0.454964110547943 0.4572 0.4525 1241281 TimTec1_005919 COc1cc(NC(=O)c2cc3ccccc3cc2OCC(=O)NC(C)(C)C)c(OC)cc1Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 N02 compound treatment 0.346 0.368 0.86 0.042 0.0525 0.14 -0.007 0.0131578576462297 0.0271069322953031 0.5984 0.6821 3088122 TimTec1_005920 CCn/1cccc\c1=N/P2(=S)OCCO2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 N03 compound treatment 0.8 0.822 1.93 1.048 1.06 2.84 0.63 0.65015785764623 1.33941143781303 3.5308 0.9569 1595949 TimTec1_005921 OC1=C(C(N(CCc2ccccc2)C1=O)c3ccccc3)C(=O)c4cccs4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 N04 compound treatment 0.038 0.0597 0.14 0.045 0.0555 0.15 -0.143 -0.12284214235377 -0.253071109699062 0.023 0.0704 1572095 TimTec1_005922 COCc1cc(C)nc2[nH]nc(N)c12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 N05 compound treatment 0.292 0.314 0.74 -0.125 -0.114 -0.31 0.034 0.0541578576462297 0.111572371425957 0.3088 0.3814 3212011 TimTec1_005923 O=C(NCCOc1ccccc1)/C=C/c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 N06 compound treatment -0.042 -0.0203 -0.05 0.043 0.0535 0.15 -0.333 -0.31284214235377 -0.644496315426484 -0.3148 -0.4749 3212012 TimTec1_005924 CCOC(=O)c1cn(nc1N)C2CC(=O)C3OCC2O3.CCOC(=O)c1cn(nc1N)C2CC(O)(O)C3OCC2O3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 N07 compound treatment 0.08 0.102 0.24 -0.045 -0.0345 -0.09 -0.107 -0.0868421423537703 -0.178906333877024 -0.0199 -0.0635 3088126 TimTec1_005925 NC[C@@H]1CCCN2CCCC[C@H]12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 N08 compound treatment 0.0 0.0217 0.05 0.0 0.0105 0.03 0.121 0.14115785764623 0.290803912995882 0.214 0.7215 1354761 TimTec1_005926 CCC(C)NCc1ccc(o1)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 N09 compound treatment 0.5 0.522 1.23 0.045 0.0555 0.15 0.0 0.0201578576462297 0.0415278609273661 0.8206 0.6632 1518220 TimTec1_005927 CSC1=NC(=C(C(=O)Nc2ccccc2)C3(CCCCC3)C1C(=O)N)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 N10 compound treatment -0.435 -0.413 -0.97 -0.095 -0.0845 -0.23 -0.176 -0.15584214235377 -0.32105548753593 -0.8807 -0.8388 3212013 TimTec1_005928 OC1(O)CC(C2COC1O2)n3nc(c4ccco4)n(CC=C)c3=S.C=CCn1c(nn(C2CC(=O)C3OCC2O3)c1=S)c4ccco4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 N11 compound treatment 0.08 0.102 0.24 0.095 0.106 0.29 0.188 0.20815785764623 0.428832801331342 0.5531 0.9699 3088130 TimTec1_005929 Cc1cc2CC(C)(C)N/C(=C/C(=O)N)/c2cc1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 N12 compound treatment 0.958 0.98 2.3 0.952 0.963 2.64 1.4 1.42015785764623 2.45725738638996 4.2762 0.9984 1138138 TimTec1_005930 CCOC(=O)c1[nH]c(C)c(CNc2ccccc2)c1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 N13 compound treatment 0.385 0.407 0.96 0.083 0.0935 0.26 0.267 0.28715785764623 0.59158328160748 1.0423 0.9034 1675612 TimTec1_005931 COc1nonc1n2nnc(C(=O)c3ccccc3)c2C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 N14 compound treatment 0.192 0.214 0.5 -0.087 -0.0765 -0.21 0.185 0.20515785764623 0.422652403346172 0.4129 0.5989 1140939 TimTec1_005932 CCCc1c(C)[nH]c2nc3ccccc3n2c1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 N15 compound treatment 0.462 0.484 1.14 0.119 0.13 0.36 0.111 0.13115785764623 0.27020258637865 1.0184 0.8331 3088132 TimTec1_005933 Clc1ccccc1c2nnc3cccc(Cl)n23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 N16 compound treatment 0.077 0.0987 0.23 -0.143 -0.132 -0.36 0.071 0.0911578576462297 0.187797279909719 0.0323 0.0686 1219341 TimTec1_005934 CCN(C(=O)c1c(C)c(Cl)c(C)nc1Oc2ccc(F)cc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 N17 compound treatment 0.125 0.147 0.34 0.143 0.154 0.42 0.5 0.52015785764623 1.071594191789 1.0615 0.8829 1518508 TimTec1_005935 CC(=O)N(CC1(CC2CC3CC(C2)C1)C3)C4CC(=O)N(C4=O)c5cccc(Cl)c5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 N18 compound treatment -0.042 -0.0203 -0.05 -0.136 -0.125 -0.34 -0.194 -0.17384214235377 -0.358137875446949 -0.4334 -0.8679 3088204 TimTec1_005936 Cn1nc(cc1Cl)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 N19 compound treatment 0.538 0.56 1.32 0.091 0.102 0.28 0.5 0.52015785764623 1.071594191789 1.5399 0.8951 3088206 TimTec1_005937 Cc1ccc(N/C(=C/C(=O)c2ccccc2)/C(=O)O)cc1Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 N20 compound treatment -0.545 -0.523 -1.23 -0.304 -0.293 -0.81 -0.667 -0.64684214235377 -1.33258062444206 -1.9457 -0.98 3088207 TimTec1_005938 CC(C)(C)C1(C)OC(=O)C(=Cc2ccc(Br)o2)C(=O)O1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 N21 compound treatment -0.478 -0.456 -1.07 -0.391 -0.38 -1.05 -0.528 -0.50784214235377 -1.04622218446252 -1.8274 -0.9999 3212014 TimTec1_005939 COCCN1C=C(C(C(=C1)C(=O)OC)c2cccs2)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 N22 compound treatment -0.565 -0.543 -1.28 -0.263 -0.252 -0.69 -0.515 -0.49484214235377 -1.01944045986012 -1.727 -0.9724 3212015 TimTec1_005940 CN/1CCC\C1=C\C=C\2/SC(=S)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 N23 mock treatment 0.043 0.0647 0.15 -0.048 -0.0375 -0.1 -0.031 -0.0108421423537703 -0.0223362515860555 0.0155 0.0838 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 N24 mock treatment 0.0 0.0217 0.05 0.333 0.344 0.94 0.282 0.30215785764623 0.622485271533329 0.9338 0.825 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 O01 compound treatment 0.527 0.549 1.29 0.333 0.344 0.94 0.105 0.12515785764623 0.25784179040831 1.439 0.8885 1199249 TimTec1_005941 CCCn1c2ccccc2c3nnc(SCC(=O)NC(C)c4ccccc4)nc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 O02 compound treatment -0.103 -0.0813 -0.19 0.348 0.359 0.99 0.5 0.52015785764623 1.071594191789 1.077 0.7336 1786664 TimTec1_005942 CC(C)c1cc(=O)n2nc(N)[nH]c2n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 O03 compound treatment 0.08 0.102 0.24 -0.043 -0.0325 -0.09 0.118 0.13815785764623 0.284623515010712 0.2509 0.6563 3212016 TimTec1_005943 Fc1ccccc1COc2ccccc2/C=C\3/SC(=N)NC3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 O04 compound treatment 0.077 0.0987 0.23 0.25 0.261 0.72 -0.212 -0.19184214235377 -0.395220263357968 0.3191 0.3754 1724360 TimTec1_005944 c1c(nc2nc(c3ccccc3)c(nn12)c4ccccc4)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 O05 compound treatment 0.0 0.0217 0.05 0.095 0.106 0.29 0.148 0.16815785764623 0.346427494862411 0.3969 0.8729 3088212 TimTec1_005945 O=C(CSC1=NC(CC(=O)N1)c2ccccc2)Nc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 O06 compound treatment -0.087 -0.0653 -0.15 -0.217 -0.206 -0.57 -0.12 -0.0998421423537703 -0.205688058479427 -0.535 -0.8592 1025381 TimTec1_005946 COc1ccc2CC3N(CCc4cc5OCOc5cc34)Cc2c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 O07 compound treatment -0.194 -0.172 -0.41 0.045 0.0555 0.15 -0.094 -0.0738421423537703 -0.152124609274622 -0.2338 -0.5092 1512733 TimTec1_005947 COc1ccc(cc1)C2=C(C)C(c3cccs3)c4ccccc4O2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 O08 compound treatment 0.5 0.522 1.23 0.143 0.154 0.42 0.038 0.0581578576462297 0.11981290207285 1.0213 0.7837 3088214 TimTec1_005948 COC(=O)c1ccc(cc1)C2OCCCO2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 O09 compound treatment -0.318 -0.296 -0.7 -0.2 -0.189 -0.52 0.0 0.0201578576462297 0.0415278609273661 -0.6791 -0.7796 3212017 TimTec1_005949 CCN(CC)N=Nc1n[nH]c2nc(C)cc(C)c12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 O10 compound treatment 0.5 0.522 1.23 0.478 0.489 1.34 0.722 0.74215785764623 1.52894364269157 2.3663 0.9959 1112286 TimTec1_005950 CC(=O)Nc1ccc(Cl)cc1C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 O11 compound treatment 0.174 0.196 0.46 -0.043 -0.0325 -0.09 0.444 0.46415785764623 0.9562267627325 0.7663 0.7196 3212018 TimTec1_005951 C1C(=CC(=NN=C1c2ccccc2)c3ccccc3)c4c[nH]c5ccccc45 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 O12 compound treatment 0.36 0.382 0.9 0.5 0.511 1.4 0.262 0.28215785764623 0.581282618298864 1.6639 0.9432 3212019 TimTec1_005952 COc1cc(OC)c(/C=C/2\C(=O)NC(=O)N(C3CCCCC3)C2=O)c(OC)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 O13 compound treatment 0.436 0.458 1.08 -0.031 -0.0205 -0.06 0.31 0.33015785764623 0.680168986061581 0.9818 0.7702 1583863 TimTec1_005953 CCOC(=O)C1(CCN(Cc2cccc(c2)C(=O)O)CC1)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 O14 compound treatment -0.867 -0.845 -1.99 -0.185 -0.174 -0.48 -1.161 -1.14084214235377 -2.35028615933336 -2.7818 -0.8928 3212020 TimTec1_005954 COC(=O)c1c(NC(NC(=O)C)(C(F)(F)F)C(F)(F)F)sc2CN(C)CCc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 O15 compound treatment 0.231 0.253 0.59 0.174 0.185 0.51 1.906 1.92615785764623 2.77739640223474 2.2394 0.7762 1330742 TimTec1_005955 COc1ccc(cc1)C(=O)c2sc3nc(cc(c4cccs4)c3c2N)c5cccs5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 O16 compound treatment -0.63 -0.608 -1.43 -0.625 -0.614 -1.69 -0.645 -0.62484214235377 -1.28725770588415 -2.5442 -0.9937 1008206 TimTec1_005956 NNc1ccc(Br)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 O17 compound treatment 0.12 0.142 0.33 -0.045 -0.0345 -0.09 -0.097 -0.0768421423537703 -0.158305007259792 0.0463 0.1217 3212021 TimTec1_005957 C/N=C\1/S/C(=C\c2sccc2C)/C(=O)N1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 O18 compound treatment 0.217 0.239 0.56 0.091 0.102 0.28 0.04 0.0601578576462297 0.123933167396297 0.5568 0.8712 1627835 TimTec1_005958 OC(C(=O)NN1CCCCC1)(c2ccsc2)c3ccsc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 O19 compound treatment 0.172 0.194 0.46 -0.087 -0.0765 -0.21 -0.062 -0.0418421423537703 -0.086200364099477 0.092 0.1807 3088220 TimTec1_005959 C/C(=N/O)/C1CCCCCCCCCCC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 O20 compound treatment 0.083 0.105 0.25 0.182 0.193 0.53 0.176 0.19615785764623 0.404111209390662 0.6809 0.9593 3212022 TimTec1_005960 Fc1cccc(C(=O)N2CCCCC2)c1F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 O21 compound treatment 0.333 0.355 0.83 0.2 0.211 0.58 0.364 0.38415785764623 0.791416149794638 1.2726 0.9886 1373583 TimTec1_005961 Clc1ccc(cc1)C2(CC(=O)N3CCCCC3)C(=O)c4ccccc4C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 O22 compound treatment 0.375 0.397 0.93 0.212 0.223 0.61 0.083 0.10315785764623 0.212518871850398 1.0145 0.8933 1018702 TimTec1_005962 Oc1ccccc1C(=O)N2CCOCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 O23 mock treatment 0.348 0.37 0.87 0.0 0.0105 0.03 0.212 0.23215785764623 0.4782759852127 0.7949 0.8006 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 O24 mock treatment 0.0 0.0217 0.05 -0.087 -0.0765 -0.21 0.913 0.93315785764623 1.92242898108072 1.018 0.5262 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 P01 compound treatment 0.811 0.833 1.96 0.231 0.242 0.66 0.2 0.22015785764623 0.453554393272021 1.776 0.8388 1707498 TimTec1_005963 COc1ccc(C(=O)c2ccccc2)c(OCC(=O)NC3(CC4CC5CC(C4)C3)C5)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 P02 compound treatment 0.308 0.33 0.78 0.12 0.131 0.36 0.152 0.17215785764623 0.354668025509304 0.8596 0.9292 3088297 TimTec1_005964 CC1(C)COP(=S)(OC1)N(C2=NCCC2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 P03 compound treatment 0.091 0.113 0.27 -0.034 -0.0235 -0.06 0.067 0.0871578576462297 0.179556749262825 0.2195 0.6721 3212023 TimTec1_005965 CCC1CC(O)C(C)C(C)S1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 P04 compound treatment 0.0 0.0217 0.05 0.087 0.0975 0.27 -0.031 -0.0108421423537703 -0.0223362515860555 0.1713 0.6256 3088299 TimTec1_005966 Oc1c(Cl)cc(Cl)cc1C(O)(C(F)(F)F)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 P05 compound treatment 0.28 0.302 0.71 -0.2 -0.189 -0.52 0.839 0.85915785764623 1.76997916411319 1.131 0.5722 1497087 TimTec1_005967 COc1ccccc1n2c(CSc3ccccn3)nc4ccccc4c2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 P06 compound treatment 0.167 0.189 0.44 0.269 0.28 0.77 0.35 0.37015785764623 0.762574292530512 1.14 0.9745 3088301 TimTec1_005968 FC(F)(F)c1ccc(cc1)C(=O)NCCc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 P07 compound treatment 0.654 0.676 1.59 0.167 0.178 0.49 -0.051 -0.0308421423537703 -0.0635389048205209 1.1626 0.6988 3212024 TimTec1_005969 Brc1cccc(CSCC(=O)Nc2ccc3ccccc3c2)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 P08 compound treatment 0.333 0.355 0.83 0.269 0.28 0.77 -0.057 -0.0368421423537703 -0.0758997007908606 0.8813 0.7754 3212086 TimTec1_005970 Cc1cc(Cl)ccc1OC2C(N(C2=O)c3cccc(c3)C(F)(F)F)c4ccc5OCOc5c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 P09 compound treatment 0.077 0.0987 0.23 0.16 0.171 0.47 -0.297 -0.27684214235377 -0.570331539604446 0.0753 0.0973 1275002 TimTec1_005971 CC(NC(=O)NC1(CC1)c2ccccc2)C3(CC4CC5CC(C4)C3)C5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 P10 compound treatment 0.423 0.445 1.05 0.458 0.469 1.29 -0.034 -0.0138421423537703 -0.0285166495712253 1.3308 0.8021 1579554 TimTec1_005972 COc1ccc(cc1OC)C2SCC(=O)N2CCN3CCCCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 P11 compound treatment 0.192 0.214 0.5 -0.08 -0.0695 -0.19 -0.176 -0.15584214235377 -0.32105548753593 -0.0054 -0.0086 3088305 TimTec1_005973 CNc1nc(cc(n1)C(F)(F)F)c2cccs2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 P12 compound treatment 0.355 0.377 0.89 0.615 0.626 1.72 0.102 0.12215785764623 0.25166139242314 1.6492 0.8457 1420064 TimTec1_005974 Fc1ccccc1c2nnn(CC(=O)NCc3ccc4OCOc4c3)n2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 P13 compound treatment 0.917 0.939 2.21 0.292 0.303 0.83 0.241 0.26115785764623 0.538019832402675 2.0655 0.8535 1669226 TimTec1_005975 CCOC(=O)C1=C(N)CC(NC1c2ccccc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 P14 compound treatment -0.154 -0.132 -0.31 0.167 0.178 0.49 -0.053 -0.0328421423537703 -0.0676591701439675 0.0628 0.1079 3088307 TimTec1_005976 COc1cc(ccc1n2cnnn2)n3cnnn3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 P15 compound treatment 0.174 0.196 0.46 0.115 0.126 0.34 -0.059 -0.0388421423537703 -0.0800199661143071 0.4187 0.721 1638981 TimTec1_005977 COc1ccc(NC(=O)C2(CCCCC2)N(C(=O)Cn3nnnc3N)c4ccc(OC)cc4)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 P16 compound treatment 0.04 0.0617 0.15 0.077 0.0875 0.24 -0.111 -0.0908421423537703 -0.187146864523917 0.1146 0.3394 1387660 TimTec1_005978 CN(C)c1ccc(cc1)C(N2C(CC2=O)c3ccco3)C(=O)Nc4c(C)cccc4C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 P17 compound treatment -0.28 -0.258 -0.61 0.12 0.131 0.36 0.0 0.0201578576462297 0.0415278609273661 -0.1198 -0.1695 1166206 TimTec1_005979 Cc1cc(C)n2nc(nc2n1)S(=O)(=O)N(CC=C)CC=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 P18 compound treatment -0.115 -0.0933 -0.22 0.042 0.0525 0.14 0.161 0.18115785764623 0.373209219464813 0.172 0.3769 3088310 TimTec1_005980 Cc1ccccc1CSc2nnc3c4ccccc4n(CC=C)c3n2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 P19 compound treatment 0.36 0.382 0.9 -0.154 -0.143 -0.39 -0.008 0.0121578576462297 0.0250467996335799 0.3052 0.3112 3212087 TimTec1_005981 CC(=O)NC(NCC1(CC2CC3CC(C2)C1)C3)(C(F)(F)F)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 P20 compound treatment -0.25 -0.228 -0.54 -0.16 -0.149 -0.41 -0.055 -0.0348421423537703 -0.071779435467414 -0.5887 -0.8657 3212088 TimTec1_005982 Brc1ccc2nc(oc(=O)c2c1)c3ccc4C(=O)N(C5CCCCC5)C(=O)c4c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 P21 compound treatment 0.242 0.264 0.62 0.185 0.196 0.54 0.286 0.30615785764623 0.630725802180222 1.0325 0.9976 1700737 TimTec1_005983 Cc1ccc(cc1S(=O)(=O)NCc2ccccn2)c3nnc(Nc4ccccc4)c5ccccc35 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 P22 compound treatment 0.036 0.0577 0.14 -0.174 -0.163 -0.45 -0.216 -0.19584214235377 -0.403460794004861 -0.4139 -0.669 3212089 TimTec1_005984 CN1CCC(CC1)OC(=O)c2cc3cc(Br)ccc3oc2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 P23 mock treatment 0.067 0.0887 0.21 0.08 0.0905 0.25 -0.067 -0.0468421423537703 -0.0965010274080934 0.2083 0.6151 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2079 P24 mock treatment 0.25 0.272 0.64 0.138 0.149 0.41 -0.11 -0.0898421423537703 -0.185086731862194 0.4978 0.6377 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 A01 compound treatment 0.522 0.543 1.28 -0.118 -0.109 -0.3 -0.135 -0.0998626943005181 -0.205730398216184 0.4459 0.3357 3000745 BCB02_000001 OC(C1C=CC2C(N1Nc3ccccc3F)C(=O)N(C2=O)c4ccccc4)c5cccc(O)c5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 A02 compound treatment -0.389 -0.368 -0.87 -0.059 -0.0501 -0.14 -0.1 -0.0648626943005181 -0.133625755055869 -0.6562 -0.7403 3000746 BCB02_000002 CC(C)OC(=O)C1=CCC(O1)c2cccc(Cl)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 A03 compound treatment 0.138 0.159 0.37 0.412 0.421 1.16 0.75 0.785137305699482 1.61748700740891 1.8178 0.8984 3000747 BCB02_000003 OC(C1CCCCC1)C2C=CC3C(N2n4cnnc4)C(=O)N(Cc5ccccc5)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 A04 compound treatment -0.173 -0.152 -0.36 0.048 0.0569 0.16 -0.357 -0.321862694300518 -0.663079849118751 -0.4988 -0.6484 3000748 BCB02_000004 CCOC(=O)C1=CCC(O1)c2cccc(Cl)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 A05 compound treatment 0.394 0.415 0.98 0.4 0.409 1.12 -0.055 -0.0198626943005181 -0.0409197852783221 1.1889 0.7983 3000749 BCB02_000005 CC(=C)[C@H]1CCC(=CC1)C(O)C2C=CC3C(N2n4cnnc4)C(=O)N(Cc5ccccc5)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 A06 compound treatment 0.04 0.0611 0.14 0.042 0.0509 0.14 -0.1 -0.0648626943005181 -0.133625755055869 0.0867 0.3595 3000750 BCB02_000006 COC(=O)C1=CCC(O1)c2cccc(Cl)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 A07 compound treatment -0.111 -0.0899 -0.21 -0.083 -0.0741 -0.2 0.0 0.0351373056994819 0.072387511116458 -0.1978 -0.6543 3093754 BCB02_000007 CCCCC(O)C1C=CC2C(N1n3cnnc3)C(=O)N(Cc4ccccc4)C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 A08 compound treatment 0.133 0.154 0.36 0.045 0.0539 0.15 0.05 0.0851373056994819 0.175394144202622 0.3962 0.9231 2065163 BCB02_000008 CCOC(=O)/C=C/c1ccccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 A09 compound treatment 0.0 0.0211 0.05 0.13 0.139 0.38 0.077 0.112137305699482 0.23101772606915 0.3825 0.8519 3093755 BCB02_000009 CCCCCCCCCCC(O)C1C=CC2C(N1n3cnnc3)C(=O)N(Cc4ccccc4)C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 A10 compound treatment 0.071 0.0921 0.22 -0.048 -0.0391 -0.11 0.524 0.559137305699482 1.15189702585945 0.7282 0.6187 3000752 BCB02_000010 CCOC(=O)/C=C/c1cc(F)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 A11 compound treatment 0.111 0.132 0.31 0.091 0.0999 0.27 0.053 0.0881373056994819 0.181574542187792 0.4428 0.9781 3093756 BCB02_000011 OC(C1C=CC2C(N1n3cnnc3)C(=O)N(Cc4ccccc4)C2=O)c5ccc(F)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 A12 compound treatment -0.2 -0.179 -0.42 -0.269 -0.26 -0.71 0.13 0.165137305699482 0.340204757140484 -0.4591 -0.5122 3000753 BCB02_000012 CCOC(=O)/C=C/c1cc(ccc1O)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 A13 compound treatment 0.259 0.28 0.66 -0.158 -0.149 -0.41 -0.192 -0.156862694300518 -0.323157959934411 -0.0426 -0.0507 3093757 BCB02_000013 COc1ccc(C(O)C2C=CC3C(N2n4cnnc4)C(=O)N(Cc5ccccc5)C3=O)c6ccccc16 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 A14 compound treatment -0.291 -0.27 -0.63 0.067 0.0759 0.21 -0.161 -0.125862694300518 -0.259293847420989 -0.3958 -0.5521 3000754 BCB02_000014 CCOC(=O)/C=C/c1cccc(OC)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 A15 compound treatment -0.118 -0.0969 -0.23 0.118 0.127 0.35 1.294 1.32913730569948 2.40116241159869 1.4561 0.5975 3093824 BCB02_000015 COc1cc(OC)c(cc1Br)C(O)C2C=CC3C(N2n4cnnc4)C(=O)N(Cc5ccccc5)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 A16 compound treatment -0.333 -0.312 -0.73 -0.227 -0.218 -0.6 -0.1 -0.0648626943005181 -0.133625755055869 -0.8467 -0.8851 3000755 BCB02_000016 CCOC(=O)/C=C/c1cccc(C)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 A17 mock treatment 1.238 1.26 2.66 -0.227 -0.218 -0.6 0.022 0.0571373056994819 0.11771042967437 1.2575 0.4608 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 A18 mock treatment 0.5 0.521 1.23 -0.393 -0.384 -1.06 -0.17 -0.134862694300518 -0.277835041376499 -0.0619 -0.0377 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 A19 mock treatment 0.188 0.209 0.49 0.077 0.0859 0.24 0.077 0.112137305699482 0.23101772606915 0.5537 0.9345 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 A20 mock treatment -0.091 -0.0699 -0.16 -0.182 -0.173 -0.48 -0.056 -0.0208626943005181 -0.0429799179400454 -0.3943 -0.7808 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 A21 mock treatment 0.0 0.0211 0.05 0.0 0.00894 0.02 -0.227 -0.191862694300518 -0.395262603094725 -0.1853 -0.4643 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 A22 mock treatment 0.0 0.0211 0.05 0.0 0.00894 0.02 -0.143 -0.107862694300518 -0.22221145950997 -0.0854 -0.373 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 A23 mock treatment 0.0 0.0211 0.05 0.3 0.309 0.85 0.105 0.140137305699482 0.288701440597402 0.6855 0.7633 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 A24 mock treatment 0.222 0.243 0.57 -0.259 -0.25 -0.69 -0.087 -0.0518626943005181 -0.106844030453467 -0.1282 -0.1424 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 B01 compound treatment 0.19 0.211 0.5 0.133 0.142 0.39 0.071 0.106137305699482 0.21865693009881 0.6382 0.9549 3093825 BCB02_000017 COc1ccc(cc1OCc2ccccc2)C(O)C3C=CC4C(N3n5cnnc5)C(=O)N(Cc6ccccc6)C4=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 B02 compound treatment -0.15 -0.129 -0.3 0.0 0.00894 0.02 -0.241 -0.205862694300518 -0.424104460358851 -0.4057 -0.7774 3000756 BCB02_000018 CCOC(=O)C1=CCC(N(CCN2CC(=CCC2c3cc4ccccc4[nH]3)C(=O)OCC)C1)c5cc6ccccc6[nH]5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 B03 compound treatment 0.0 0.0211 0.05 0.353 0.362 0.99 0.481 0.516137305699482 1.06331132140535 1.2168 0.8353 3093826 BCB02_000019 OC(C1C=CC2C(N1n3cnnc3)C(=O)N(Cc4ccccc4)C2=O)c5cc(cc(c5)C(F)(F)F)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 B04 compound treatment -0.222 -0.201 -0.47 0.125 0.134 0.37 0.0 0.0351373056994819 0.072387511116458 -0.0186 -0.0308 3000757 BCB02_000020 CC(=O)C1=CCC(N(C1)S(=O)(=O)c2ccc(C)cc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 B05 compound treatment -0.045 -0.0239 -0.06 0.292 0.301 0.83 0.064 0.0991373056994819 0.204236001466748 0.5629 0.6594 3093827 BCB02_000021 OC(C1C=CC2C(N1n3cnnc3)C(=O)N(Cc4ccccc4)C2=O)c5ccc(s5)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 B06 compound treatment 0.067 0.0881 0.21 0.083 0.0919 0.25 0.333 0.368137305699482 0.758411687470308 0.7034 0.8518 3093828 BCB02_000022 Cc1ccc(cc1)[C@@H]2C[C@@H](Sc3ccccc3)[C@@H](CN2S(=O)(=O)c4ccc(C)cc4)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 B07 compound treatment 0.143 0.164 0.39 -0.077 -0.0681 -0.19 0.049 0.0841373056994819 0.173334011540898 0.215 0.4647 3000758 BCB02_000023 CC(C(O)C1C=CC2C(N1n3cnnc3)C(=O)N(Cc4ccccc4)C2=O)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 B08 compound treatment -0.125 -0.104 -0.24 -0.04 -0.0311 -0.09 0.393 0.428137305699482 0.882019647173705 0.3189 0.3469 3093829 BCB02_000024 Cc1ccc(cc1)C2CC=C(CN2S(=O)(=O)c3ccc(C)cc3)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 B09 compound treatment 0.059 0.0801 0.19 0.04 0.0489 0.13 0.048 0.0831373056994819 0.171273878879175 0.2853 0.9908 3000759 BCB02_000025 CC(CC(O)C1C=CC2C(N1n3cnnc3)C(=O)N(Cc4ccccc4)C2=O)c5ccc(C)o5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 B10 compound treatment 0.133 0.154 0.36 0.0 0.00894 0.02 0.105 0.140137305699482 0.288701440597402 0.3902 0.8407 3093830 BCB02_000026 Cc1ccc(cc1)S(=O)(=O)N2CC(=CCC2c3ccccc3)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 B11 compound treatment 0.133 0.154 0.36 -0.069 -0.0601 -0.17 0.5 0.535137305699482 1.1024538419781 0.7505 0.6403 3093831 BCB02_000027 OC(Cc1ccccc1)C2C=CC3C(N2n4cnnc4)C(=O)N(Cc5ccccc5)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 B12 compound treatment 0.409 0.43 1.01 0.067 0.0759 0.21 0.16 0.195137305699482 0.402008736992182 0.9368 0.845 3000760 BCB02_000028 Cc1ccc(cc1)[C@@H]2CC=C([C@@H](N2S(=O)(=O)c3ccc(C)cc3)c4ccccc4)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 B13 compound treatment -0.308 -0.287 -0.67 -0.333 -0.324 -0.89 -0.419 -0.383862694300518 -0.790808074145594 -1.3603 -0.9938 3093832 BCB02_000029 OC(C1CCCCC1)C2C=CC3C(N2Nc4ccc(cc4)[N+](=O)[O-])C(=O)N(C3=O)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 B14 compound treatment 0.048 0.0691 0.16 -0.118 -0.109 -0.3 0.034 0.0691373056994819 0.142432021615049 0.0031 0.0084 3093833 BCB02_000030 Cc1ccc(cc1)S(=O)(=O)N2[C@@H](CC=C([C@@H]2c3ccccc3)C(=O)O)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 B15 compound treatment 0.048 0.0691 0.16 -0.059 -0.0501 -0.14 -0.238 -0.202862694300518 -0.417924062373681 -0.2268 -0.4836 3000761 BCB02_000031 CC(=C)[C@H]1CCC(=CC1)C(O)C2C=CC3C(N2Nc4ccc(cc4)[N+](=O)[O-])C(=O)N(C3=O)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 B16 compound treatment -0.043 -0.0219 -0.05 -0.143 -0.134 -0.37 0.0 0.0351373056994819 0.072387511116458 -0.2006 -0.5294 3093834 BCB02_000032 Cc1ccc(cc1)S(=O)(=O)N2[C@@H](CC=C([C@@H]2c3ccccc3)C(=O)O)c4ccc(C#N)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 B17 mock treatment -0.286 -0.265 -0.62 -0.13 -0.121 -0.33 0.208 0.243137305699482 0.500895104754899 -0.2626 -0.3033 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 B18 mock treatment 0.143 0.164 0.39 0.44 0.449 1.23 -0.2 -0.164862694300518 -0.339639021228197 0.739 0.553 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 B19 mock treatment 0.0 0.0211 0.05 0.261 0.27 0.74 0.029 0.0641373056994819 0.132131358306433 0.5332 0.7062 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 B20 mock treatment 0.059 0.0801 0.19 -0.083 -0.0741 -0.2 -0.286 -0.250862694300518 -0.516810430136398 -0.307 -0.5235 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 B21 mock treatment -0.053 -0.0319 -0.08 -0.04 -0.0311 -0.09 0.294 0.329137305699482 0.678066513663101 0.2989 0.4348 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 B22 mock treatment 0.0 0.0211 0.05 0.043 0.0519 0.14 -0.056 -0.0208626943005181 -0.0429799179400454 0.0863 0.5491 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 B23 mock treatment 0.0 0.0211 0.05 -0.264 -0.255 -0.7 0.045 0.0801373056994819 0.165093480894005 -0.2806 -0.3888 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 B24 mock treatment 0.182 0.203 0.48 -0.138 -0.129 -0.35 0.0 0.0351373056994819 0.072387511116458 0.1129 0.1884 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 C01 compound treatment -0.056 -0.0349 -0.08 0.583 0.592 1.63 -0.044 -0.0088626943005181 -0.0182583259993661 0.8811 0.541 3093835 BCB02_000033 CC(=O)n1cc(C(O)C2C=CC3C(N2Nc4ccccc4F)C(=O)N(C3=O)c5ccccc5)c6ccccc16 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 C02 compound treatment -0.12 -0.0989 -0.23 -0.214 -0.205 -0.56 -0.172 -0.136862694300518 -0.281955306699945 -0.6224 -0.9267 3000762 BCB02_000034 CCOC(=O)/C=C/c1ccccc1OC(=O)C#CC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 C03 compound treatment -0.045 -0.0239 -0.06 -0.112 -0.103 -0.28 -0.031 0.0041373056994819 0.00852339860303651 -0.191 -0.6613 3000763 BCB02_000035 Cc1ccccc1C(O)C2C=CC3C(N2n4cnnc4)C(=O)N(Cc5ccccc5)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 C04 compound treatment -0.312 -0.291 -0.68 -0.067 -0.0581 -0.16 -0.259 -0.223862694300518 -0.46118684826987 -0.7534 -0.8964 3093836 BCB02_000036 CCOC(=O)[C@H]1CC=C2[C@@H]1c3ccccc3OC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 C05 compound treatment -0.269 -0.248 -0.58 0.571 0.58 1.59 0.036 0.0711373056994819 0.146552286938496 0.668 0.3922 3093837 BCB02_000037 OC(/C=C/c1ccc(cc1)[N+](=O)[O-])C2C=CC3C(N2n4cnnc4)C(=O)N(Cc5ccccc5)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 C06 compound treatment 0.192 0.213 0.5 -0.071 -0.0621 -0.17 -0.407 -0.371862694300518 -0.766086482204915 -0.2513 -0.2698 3000764 BCB02_000038 CCOC(=O)[C@H]1CC=C2[C@@H]1c3cc(Br)ccc3OC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 C07 compound treatment 0.188 0.209 0.49 -0.194 -0.185 -0.51 -0.057 -0.0218626943005181 -0.0450400506017686 -0.0356 -0.0502 3093838 BCB02_000039 OC(C(c1ccccc1)c2ccccc2)C3C=CC4C(N3n5cnnc5)C(=O)N(Cc6ccccc6)C4=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 C08 compound treatment 0.167 0.188 0.44 0.269 0.278 0.76 -0.367 -0.331862694300518 -0.683681175735984 0.3017 0.2702 3000765 BCB02_000040 CCOC(=O)/C=C/c1cc(Br)ccc1OC(=O)C#CC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 C09 compound treatment 0.063 0.0841 0.2 0.214 0.223 0.61 -0.05 -0.0148626943005181 -0.0306191219697057 0.4502 0.6986 3093839 BCB02_000041 OC(C1C=CC2C(N1n3cnnc3)C(=O)N(Cc4ccccc4)C2=O)c5cccc6ccccc56 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 C10 compound treatment 0.125 0.146 0.34 0.043 0.0519 0.14 -0.182 -0.146862694300518 -0.302556633317178 0.1062 0.2214 3000766 BCB02_000042 O=c1oc2ccccc2cc1C#C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 C11 compound treatment 0.0 0.0211 0.05 -0.122 -0.113 -0.31 0.136 0.171137305699482 0.352565553110823 0.0529 0.1119 3093840 BCB02_000043 OC(C1CCC=CC1)C2C=CC3C(N2n4cnnc4)C(=O)N(Cc5ccccc5)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 C12 compound treatment 0.056 0.0771 0.18 -0.25 -0.241 -0.66 0.042 0.0771373056994819 0.158913082908836 -0.1859 -0.2638 3000767 BCB02_000044 Cn1c2C3NC(C(=O)c2c4ccccc14)C(C)(C=C3)C(=O)OCc5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 C13 compound treatment 0.217 0.238 0.56 -0.087 -0.0781 -0.21 0.091 0.126137305699482 0.259859583333276 0.3496 0.5348 3093841 BCB02_000045 CC(=O)n1cc(C(O)C2C=CC3C(N2n4cnnc4)C(=O)N(Cc5ccccc5)C3=O)c6ccccc16 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 C14 compound treatment -0.143 -0.122 -0.29 0.226 0.235 0.65 0.038 0.0731373056994819 0.150672552261942 0.2942 0.4073 3000768 BCB02_000046 [O-][N+](=O)c1ccccc1S(=O)(=O)N2C3CC=C(C2C(=O)c4c3[nH]c5ccccc45)C(=O)OCc6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 C15 compound treatment -0.116 -0.0949 -0.22 -0.121 -0.112 -0.31 -0.2 -0.164862694300518 -0.339639021228197 -0.5027 -0.986 3093842 BCB02_000047 CCCCC(CC)C(O)C1C=CC2C(N1n3cnnc3)C(=O)N(Cc4ccccc4)C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 C16 compound treatment -0.1 -0.0789 -0.19 0.378 0.387 1.06 -0.3 -0.264862694300518 -0.545652287400524 0.1917 0.1585 3093843 BCB02_000048 CCOC(=O)C1=CC[C@@H]2[C@H]1C(=O)N(C2=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 C17 mock treatment 0.467 0.488 1.15 -0.387 -0.378 -1.04 -0.074 -0.0388626943005181 -0.0800623058510643 0.017 0.011 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 C18 mock treatment 0.636 0.657 1.55 0.071 0.0799 0.22 -0.034 0.00113730569948189 0.00234300061786669 1.0207 0.6537 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 C19 mock treatment 0.0 0.0211 0.05 -0.029 -0.0201 -0.06 -0.071 -0.0358626943005181 -0.0738819078658945 -0.0458 -0.4373 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 C20 mock treatment -0.118 -0.0969 -0.23 -0.067 -0.0581 -0.16 0.1 0.135137305699482 0.278400777288785 -0.063 -0.16 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 C21 mock treatment -0.125 -0.104 -0.24 -0.231 -0.222 -0.61 0.05 0.0851373056994819 0.175394144202622 -0.3921 -0.5764 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 C22 mock treatment 0.188 0.209 0.49 -0.067 -0.0581 -0.16 -0.087 -0.0518626943005181 -0.106844030453467 0.1302 0.2466 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 C23 mock treatment 0.067 0.0881 0.21 0.049 0.0579 0.16 0.087 0.122137305699482 0.251619052686383 0.3569 0.9836 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 C24 mock treatment 0.111 0.132 0.31 0.231 0.24 0.66 0.5 0.535137305699482 1.1024538419781 1.1966 0.9054 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 D01 compound treatment 0.429 0.45 1.06 0.259 0.268 0.74 0.5 0.535137305699482 1.1024538419781 1.6729 0.986 3000769 BCB02_000049 CCCCC(O)C1C=CC2C(N1Nc3ccc(cc3)[N+](=O)[O-])C(=O)N(C2=O)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 D02 compound treatment -0.038 -0.0169 -0.04 0.029 0.0379 0.1 -0.289 -0.253862694300518 -0.522990828121568 -0.2647 -0.495 3093844 BCB02_000050 Cc1ccc(cc1)S(=O)(=O)N2[C@@H](CC=C([C@@H]2c3ccccc3)C(=O)O)c4ccc(F)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 D03 compound treatment -0.143 -0.122 -0.29 0.176 0.185 0.51 -0.157 -0.121862694300518 -0.251053316774096 -0.0171 -0.0269 3093845 BCB02_000051 OC(C1C=CC2C(N1Nc3ccc(cc3)[N+](=O)[O-])C(=O)N(C2=O)c4ccccc4)c5c(F)cccc5Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 D04 compound treatment 0.111 0.132 0.31 0.382 0.391 1.07 0.34 0.375137305699482 0.772832616102371 1.2458 0.9165 3000770 BCB02_000052 Cc1ccc(cc1)S(=O)(=O)N2C[C@H]([C@@H](C[C@H]2c3ccccc3)Sc4ccccc4)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 D05 compound treatment 0.269 0.29 0.68 0.323 0.332 0.91 -0.233 -0.197862694300518 -0.407623399065065 0.6853 0.5664 3093846 BCB02_000053 Cc1cc(C)c(C(O)C2C=CC3C(N2Nc4ccc(cc4)[N+](=O)[O-])C(=O)N(C3=O)c5ccccc5)c(C)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 D06 compound treatment 0.069 0.0901 0.21 0.529 0.538 1.48 -0.147 -0.111862694300518 -0.230451990156863 0.8427 0.5578 3000771 BCB02_000054 CCOC(=O)C1=C[C@H](N([C@H]1c2ccccc2)S(=O)(=O)c3ccc(C)cc3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 D07 compound treatment 0.048 0.0691 0.16 0.308 0.317 0.87 -0.105 -0.0698626943005181 -0.143926418364486 0.5136 0.5722 3092586 BCB02_000055 Cc1ccccc1C(O)C2C=CC3C(N2Nc4ccc(cc4)[N+](=O)[O-])C(=O)N(C3=O)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 D08 compound treatment -0.15 -0.129 -0.3 0.439 0.448 1.23 -0.263 -0.227862694300518 -0.469427378916763 0.2645 0.1957 3092495 BCB02_000056 CCOC(=O)C1=C[C@H](N([C@H]1c2ccc(F)cc2)S(=O)(=O)c3ccc(C)cc3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 D09 compound treatment -0.111 -0.0899 -0.21 0.258 0.267 0.73 -0.333 -0.297862694300518 -0.613636665237392 -0.0529 -0.054 3000772 BCB02_000057 OC(C1CCC=CC1)C2C=CC3C(N2Nc4ccc(cc4)[N+](=O)[O-])C(=O)N(C3=O)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 D10 compound treatment 0.1 0.121 0.28 0.222 0.231 0.63 -0.047 -0.0118626943005181 -0.0244387239845359 0.5168 0.7424 3092496 BCB02_000058 CCOC(=O)C1=C[C@H](N([C@H]1c2ccc(OC)cc2)S(=O)(=O)c3ccc(C)cc3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 D11 compound treatment -0.211 -0.19 -0.45 0.0 0.00894 0.02 0.407 0.442137305699482 0.910861504437831 0.2822 0.2781 3092497 BCB02_000059 CC(=O)n1cc(C(O)C2C=CC3C(N2Nc4ccc(cc4)[N+](=O)[O-])C(=O)N(C3=O)c5ccccc5)c6ccccc16 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 D12 compound treatment -0.042 -0.0209 -0.05 0.367 0.376 1.03 0.258 0.293137305699482 0.603901737841063 0.9167 0.7655 3000773 BCB02_000060 CCOC(=O)C1=C[C@H](N([C@H]1c2cccc(Cl)c2)S(=O)(=O)c3ccc(C)cc3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 D13 compound treatment 0.423 0.444 1.04 0.5 0.509 1.4 0.231 0.266137305699482 0.548278155974534 1.7271 0.9439 3092498 BCB02_000061 CCCCC(CC)C(O)C1C=CC2C(N1Nc3ccc(cc3)[N+](=O)[O-])C(=O)N(C2=O)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 D14 compound treatment 0.348 0.369 0.87 0.581 0.59 1.62 0.357 0.392137305699482 0.807854871351667 1.9036 0.9478 3000774 BCB02_000062 CCOC(=O)C1=C[C@H](N([C@H]1c2ccccc2Cl)S(=O)(=O)c3ccc(C)cc3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 D15 compound treatment 0.031 0.0521 0.12 0.263 0.272 0.75 -0.368 -0.332862694300518 -0.685741308397707 0.1063 0.104 3092499 BCB02_000063 CC(=CCC/C(=C/C(O)C1C=CC2C(N1Nc3ccc(cc3)[N+](=O)[O-])C(=O)N(C2=O)c4ccccc4)/C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 D16 compound treatment -0.148 -0.127 -0.3 0.438 0.447 1.23 0.019 0.0541373056994819 0.1115300316892 0.6011 0.4738 3000775 BCB02_000064 CCOC(=O)C1=C[C@H](N([C@H]1c2ccc(C)cc2)S(=O)(=O)c3ccc(C)cc3)C(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 D17 mock treatment 0.321 0.342 0.8 0.147 0.156 0.43 0.146 0.181137305699482 0.373166879728056 0.9275 0.9414 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 D18 mock treatment -0.118 -0.0969 -0.23 -0.133 -0.124 -0.34 -0.075 -0.0398626943005181 -0.0821224385127876 -0.3758 -0.8986 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 D19 mock treatment 0.048 0.0691 0.16 0.074 0.0829 0.23 -0.054 -0.0188626943005181 -0.0388596526165988 0.203 0.7183 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 D20 mock treatment -0.05 -0.0289 -0.07 0.276 0.285 0.78 -0.093 -0.0578626943005181 -0.119204826423807 0.344 0.4327 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 D21 mock treatment 0.111 0.132 0.31 0.071 0.0799 0.22 0.3 0.335137305699482 0.69042730963344 0.7049 0.8941 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 D22 mock treatment -0.143 -0.122 -0.29 -0.097 -0.0881 -0.24 -0.165 -0.129862694300518 -0.267534378067882 -0.4597 -0.9976 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 D23 mock treatment 0.111 0.132 0.31 0.128 0.137 0.38 -0.138 -0.102862694300518 -0.211910796201354 0.2743 0.5156 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 D24 mock treatment -0.045 -0.0239 -0.06 0.107 0.116 0.32 0.111 0.146137305699482 0.301062236567742 0.3253 0.7361 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 E01 compound treatment 0.174 0.195 0.46 0.111 0.12 0.33 0.0 0.0351373056994819 0.072387511116458 0.4971 0.8725 3092500 BCB02_000065 CCCCC(CC)C(O)C1C=CC2C(N1Nc3ccccc3F)C(=O)N(C2=O)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 E02 compound treatment -0.059 -0.0379 -0.09 0.133 0.142 0.39 0.056 0.0911373056994819 0.187754940172961 0.2821 0.6384 3000776 BCB02_000066 CCOC(=O)C1=CC[C@@H]2[C@H]1C(=O)N(CC)C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 E03 compound treatment -0.242 -0.221 -0.52 0.059 0.0679 0.19 -0.031 0.0041373056994819 0.00852339860303651 -0.1873 -0.3392 3000847 BCB02_000067 CC1(C)[C@H]2C[C@@H]1C=C(C2)C(O)C3C=CC4C(N3n5cnnc5)C(=O)N(Cc6ccccc6)C4=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 E04 compound treatment 0.057 0.0781 0.18 0.0 0.00894 0.02 0.622 0.657137305699482 1.35379002670833 0.9019 0.66 3000848 BCB02_000068 CCOC(=O)[C@H]1[C@H](C[C@@H]2[C@H]1C(=O)N(CC)C2=O)Sc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 E05 compound treatment 0.154 0.175 0.41 0.211 0.22 0.6 -0.135 -0.0998626943005181 -0.205730398216184 0.468 0.6159 3000849 BCB02_000069 OC(C1C=CC2C(N1n3cnnc3)C(=O)N(Cc4ccccc4)C2=O)c5ccc(Br)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 E06 compound treatment 0.4 0.421 0.99 -0.042 -0.0331 -0.09 -0.094 -0.0588626943005181 -0.12126495908553 0.4495 0.4485 3000850 BCB02_000070 OC(=O)C1=CC[C@@H]2[C@H]1C(=O)N(C2=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 E07 compound treatment -0.107 -0.0859 -0.2 -0.115 -0.106 -0.29 0.679 0.714137305699482 1.47121758842656 0.5645 0.373 3000851 BCB02_000071 OC(/C=C/c1ccc(cc1)[N+](=O)[O-])C2C=CC3C(N2Nc4ccccc4F)C(=O)N(C3=O)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 E08 compound treatment 0.316 0.337 0.79 0.08 0.0889 0.24 0.222 0.257137305699482 0.529736962019025 0.9048 0.919 3092501 BCB02_000072 OC(=O)[C@H]1[C@H](C[C@@H]2[C@H]1C(=O)N(C2=O)c3ccccc3)Sc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 E09 compound treatment 0.0 0.0211 0.05 0.087 0.0959 0.26 -0.2 -0.164862694300518 -0.339639021228197 -0.0152 -0.0351 3000852 BCB02_000073 OC(C1C=CC2C(N1Nc3ccc(cc3)[N+](=O)[O-])C(=O)N(C2=O)c4ccccc4)c5ccc(cc5)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 E10 compound treatment -0.067 -0.0459 -0.11 0.091 0.0999 0.27 0.15 0.185137305699482 0.381407410374949 0.3164 0.6562 3092502 BCB02_000074 CCOC(=O)C1=CC[C@H](N([C@H]1c2ccccc2)S(=O)(=O)c3ccc(C)cc3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 E11 compound treatment -0.118 -0.0969 -0.23 0.0 0.00894 0.02 -0.053 -0.0178626943005181 -0.0367995199548755 -0.1386 -0.5972 3092503 BCB02_000075 COc1ccc(cc1)C(O)C2C=CC3C(N2Nc4ccc(cc4)[N+](=O)[O-])C(=O)N(C3=O)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 E12 compound treatment 0.211 0.232 0.55 0.13 0.139 0.38 0.045 0.0801373056994819 0.165093480894005 0.631 0.9193 3000853 BCB02_000076 CCOC(=O)C1=CC[C@H](N(C1)S(=O)(=O)c2ccc(C)cc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 E13 compound treatment 0.25 0.271 0.64 0.133 0.142 0.39 0.0 0.0351373056994819 0.072387511116458 0.6352 0.8457 3092504 BCB02_000077 CN(C)c1ccc(cc1)C(O)C2C=CC3C(N2Nc4ccc(cc4)[N+](=O)[O-])C(=O)N(C3=O)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 E14 compound treatment -0.143 -0.122 -0.29 0.25 0.259 0.71 0.0 0.0351373056994819 0.072387511116458 0.287 0.3725 3000854 BCB02_000078 CCOC(=O)C1=CC[C@H](N([C@H]1c2cccc(OC)c2)S(=O)(=O)c3ccc(C)cc3)c4ccccc4Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 E15 compound treatment -0.161 -0.14 -0.33 -0.111 -0.102 -0.28 0.13 0.165137305699482 0.340204757140484 -0.1555 -0.2826 3092505 BCB02_000079 OC(C(c1ccccc1)c2ccccc2)C3C=CC4C(N3Nc5ccccc5F)C(=O)N(C4=O)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 E16 compound treatment 0.139 0.16 0.38 -0.182 -0.173 -0.48 -0.161 -0.125862694300518 -0.259293847420989 -0.2068 -0.3134 3000855 BCB02_000080 CCOC(=O)C1=CCC(N(C1)S(=O)(=O)c2ccc(C)cc2)C(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 E17 mock treatment 0.226 0.247 0.58 0.0 0.00894 0.02 0.114 0.149137305699482 0.307242634552911 0.5272 0.8012 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 E18 mock treatment 0.089 0.11 0.26 -0.185 -0.176 -0.48 0.48 0.515137305699482 1.06125118874363 0.483 0.4043 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 E19 mock treatment 0.107 0.128 0.3 -0.121 -0.112 -0.31 0.083 0.118137305699482 0.24337852203949 0.1368 0.2764 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 E20 mock treatment 0.25 0.271 0.64 0.125 0.134 0.37 0.111 0.146137305699482 0.301062236567742 0.7545 0.9485 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 E21 mock treatment 0.143 0.164 0.39 -0.04 -0.0311 -0.09 0.214 0.249137305699482 0.513255900725239 0.47 0.7254 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 E22 mock treatment 0.214 0.235 0.55 0.0 0.00894 0.02 0.0 0.0351373056994819 0.072387511116458 0.3753 0.6722 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 E23 mock treatment 0.125 0.146 0.34 -0.087 -0.0781 -0.21 -0.08 -0.0448626943005181 -0.0924231018214039 0.0213 0.0512 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 E24 mock treatment -0.105 -0.0839 -0.2 0.435 0.444 1.22 -0.032 0.0031373056994819 0.00646326594131324 0.5941 0.4808 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 F01 compound treatment -0.13 -0.109 -0.26 0.0 0.00894 0.02 0.063 0.0981373056994819 0.202175868805024 -0.017 -0.0519 3092506 BCB02_000081 OC(COCc1ccccc1)C2C=CC3C(N2Nc4ccc(cc4)[N+](=O)[O-])C(=O)N(C3=O)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 F02 compound treatment -0.143 -0.122 -0.29 0.059 0.0679 0.19 -0.102 -0.0668626943005181 -0.137746020379316 -0.1373 -0.3722 3092507 BCB02_000082 CCOC(=O)C1=C[C@H](N([C@H]1c2ccc(OC)cc2)S(=O)(=O)c3ccc(C)cc3)C(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 F03 compound treatment 0.042 0.0631 0.15 0.056 0.0649 0.18 0.105 0.140137305699482 0.288701440597402 0.3554 0.9594 3000856 BCB02_000083 COc1ccc(NN2C3C(C=CC2C(O)c4ccccc4)C(=O)N(C5CCCCC5)C3=O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 F04 compound treatment -0.1 -0.0789 -0.19 0.0 0.00894 0.02 0.167 0.202137305699482 0.416429665624245 0.1475 0.323 3092508 BCB02_000084 CCOC(=O)C1=C[C@H](N([C@H]1c2ccc(C#N)cc2)S(=O)(=O)c3ccc(C)cc3)C(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 F05 compound treatment 0.069 0.0901 0.21 1.524 1.53 3.37 0.069 0.104137305699482 0.214536664775364 2.1929 0.6478 3092509 BCB02_000085 CCCCC(O)C1C=CC2C(N1Nc3ccc(OC)cc3)C(=O)N(C4CCCCC4)C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 F06 compound treatment 0.067 0.0881 0.21 0.125 0.134 0.37 0.292 0.327137305699482 0.673946248339654 0.7213 0.9068 3000857 BCB02_000086 CCOC(=O)C1=C[C@H](N([C@H]1c2ccc(F)cc2)S(=O)(=O)c3ccc(C)cc3)C(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 F07 compound treatment 0.071 0.0921 0.22 0.107 0.116 0.32 -0.107 -0.0718626943005181 -0.148046683687932 0.2236 0.5416 3092510 BCB02_000087 COc1ccc(NN2C3C(C=CC2C(O)c4ccc(F)cc4)C(=O)N(C5CCCCC5)C3=O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 F08 compound treatment -0.062 -0.0409 -0.1 0.037 0.0459 0.13 0.211 0.246137305699482 0.507075502740069 0.3101 0.5837 3000858 BCB02_000088 CCOC(=O)C1=C[C@H](N([C@H]1c2ccc(Cl)c(Cl)c2)S(=O)(=O)c3ccc(C)cc3)C(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 F09 compound treatment -0.05 -0.0289 -0.07 0.185 0.194 0.53 0.118 0.153137305699482 0.315483165199804 0.4506 0.7232 3092511 BCB02_000089 C/C=C/C(O)C1C=CC2C(N1Nc3ccccc3F)C(=O)N(C2=O)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 F10 compound treatment 0.133 0.154 0.36 -0.16 -0.151 -0.42 0.211 0.246137305699482 0.507075502740069 0.2624 0.3504 3000859 BCB02_000090 CCOC(=O)C1=C[C@H](N([C@H]1c2cccc(Cl)c2)S(=O)(=O)c3ccc(C)cc3)C(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 F11 compound treatment -0.062 -0.0409 -0.1 -0.125 -0.116 -0.32 0.182 0.217137305699482 0.447331655550094 0.0186 0.0334 3092512 BCB02_000091 OC(C1C=CC2C(N1Nc3ccccc3F)C(=O)N(C2=O)c4ccccc4)c5ccc(cc5)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 F12 compound treatment 0.286 0.307 0.72 -0.071 -0.0621 -0.17 0.5 0.535137305699482 1.1024538419781 0.9552 0.7187 3092513 BCB02_000092 CCOC(=O)C1=C[C@H](N([C@H]1c2ccccc2Cl)S(=O)(=O)c3ccc(C)cc3)C(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 F13 compound treatment -0.217 -0.196 -0.46 -0.125 -0.116 -0.32 0.0 0.0351373056994819 0.072387511116458 -0.4084 -0.7227 3000860 BCB02_000093 CN(C)c1ccc(cc1)C(O)C2C=CC3C(N2Nc4ccccc4F)C(=O)N(C3=O)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 F14 compound treatment -0.143 -0.122 -0.29 -0.032 -0.0231 -0.06 -0.05 -0.0148626943005181 -0.0306191219697057 -0.2198 -0.7445 3092514 BCB02_000094 CCOC(=O)C1=C[C@H](N([C@H]1c2cccc3ccccc23)S(=O)(=O)c4ccc(C)cc4)C(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 F15 compound treatment 0.5 0.521 1.23 -0.087 -0.0781 -0.21 0.278 0.313137305699482 0.645104391075528 0.9564 0.6823 3092515 BCB02_000095 COc1cc(cc(OC)c1OC)C(O)C2C=CC3C(N2Nc4ccccc4F)C(=O)N(C3=O)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 F16 compound treatment 0.107 0.128 0.3 -0.148 -0.139 -0.38 0.125 0.160137305699482 0.329904093831867 0.1439 0.2447 3000861 BCB02_000096 CCOC(=O)C1=C[C@@H](C(C)C)N([C@H]1c2ccc(cc2)C(F)(F)F)S(=O)(=O)c3ccc(C)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 F17 mock treatment -0.208 -0.187 -0.44 0.042 0.0509 0.14 0.154 0.189137305699482 0.389647941021842 0.052 0.086 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 F18 mock treatment 0.385 0.406 0.96 0.259 0.268 0.74 -0.085 -0.0498626943005181 -0.10272376513002 0.9173 0.7578 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 F19 mock treatment 0.214 0.235 0.55 -0.115 -0.106 -0.29 -0.192 -0.156862694300518 -0.323157959934411 -0.0355 -0.0504 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 F20 mock treatment 0.0 0.0211 0.05 -0.083 -0.0741 -0.2 0.026 0.0611373056994819 0.125950960321263 -0.0161 -0.0658 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 F21 mock treatment -0.05 -0.0289 -0.07 0.346 0.355 0.98 0.0 0.0351373056994819 0.072387511116458 0.5656 0.577 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 F22 mock treatment -0.067 -0.0459 -0.11 -0.071 -0.0621 -0.17 -0.053 -0.0178626943005181 -0.0367995199548755 -0.182 -0.8873 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 F23 mock treatment 0.067 0.0881 0.21 -0.073 -0.0641 -0.18 -0.05 -0.0148626943005181 -0.0306191219697057 4.0E-4 0.0014 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 F24 mock treatment -0.059 -0.0379 -0.09 -0.171 -0.162 -0.45 0.3 0.335137305699482 0.69042730963344 0.0901 0.109 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 G01 compound treatment -0.042 -0.0209 -0.05 0.903 0.912 2.51 0.024 0.0591373056994819 0.121830694997817 1.4887 0.5933 3092516 BCB02_000097 CC(C(O)C1C=CC2C(N1Nc3ccccc3F)C(=O)N(C2=O)c4ccccc4)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 G02 compound treatment 0.0 0.0211 0.05 0.4 0.409 1.12 -0.129 -0.0938626943005181 -0.193369602245844 0.5658 0.4958 3000862 BCB02_000098 CCOC(=O)C1=CC[C@H](N([C@H]1c2ccccc2C)S(=O)(=O)c3ccc(C)cc3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 G03 compound treatment 0.028 0.0491 0.12 0.03 0.0389 0.11 -0.325 -0.289862694300518 -0.597155603943606 -0.2163 -0.3502 3092587 BCB02_000099 CCCCCCCCCCC(O)C1C=CC2C(N1Nc3ccc(cc3)[N+](=O)[O-])C(=O)N(C2=O)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 G04 compound treatment -0.172 -0.151 -0.35 0.0 0.00894 0.02 -0.438 -0.402862694300518 -0.829950594718336 -0.6699 -0.7419 3000863 BCB02_000100 CCOC(=O)C1=CC[C@H](N([C@H]1c2ccccc2)S(=O)(=O)C[Si](C)(C)C)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 G05 compound treatment 0.081 0.102 0.24 -0.031 -0.0221 -0.06 -0.167 -0.131862694300518 -0.271654643391329 -0.0531 -0.1445 3092588 BCB02_000101 OC(C1C=CC2C(N1Nc3ccc(cc3)[N+](=O)[O-])C(=O)N(C2=O)c4ccccc4)c5ccc(F)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 G06 compound treatment 0.13 0.151 0.36 -0.143 -0.134 -0.37 -0.167 -0.131862694300518 -0.271654643391329 -0.1643 -0.2834 3092589 BCB02_000102 CCOC(=O)C1=CC[C@H](N([C@H]1/C=C/c2ccccc2)S(=O)(=O)c3ccc(C)cc3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 G07 compound treatment 0.111 0.132 0.31 -0.161 -0.152 -0.42 -0.08 -0.0448626943005181 -0.0924231018214039 -0.1151 -0.2177 3000864 BCB02_000103 COc1ccc(C(O)C2C=CC3C(N2Nc4ccc(cc4)[N+](=O)[O-])C(=O)N(C3=O)c5ccccc5)c6ccccc16 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 G08 compound treatment 0.167 0.188 0.44 -0.03 -0.0211 -0.06 0.286 0.321137305699482 0.661585452369314 0.6041 0.7569 3092590 BCB02_000104 CCOC(=O)C1=CC[C@H](N([C@H]1c2ccc(C#N)cc2)S(=O)(=O)c3ccc(C)cc3)c4cccc(Cl)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 G09 compound treatment 0.0 0.0211 0.05 0.107 0.116 0.32 0.0 0.0351373056994819 0.072387511116458 0.2544 0.7699 3092591 BCB02_000105 COc1ccc(cc1OCc2ccccc2)C(O)C3C=CC4C(N3Nc5ccc(cc5)[N+](=O)[O-])C(=O)N(C4=O)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 G10 compound treatment 0.25 0.271 0.64 0.088 0.0969 0.27 0.125 0.160137305699482 0.329904093831867 0.7125 0.9303 3000865 BCB02_000106 CCOC(=O)C1=CC[C@H](N([C@H]1c2ccccc2I)S(=O)(=O)c3ccc(C)cc3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 G11 compound treatment 0.25 0.271 0.64 0.429 0.438 1.2 0.16 0.195137305699482 0.402008736992182 1.2951 0.912 3092592 BCB02_000107 OC(C1C=CC2C(N1Nc3ccc(cc3)[N+](=O)[O-])C(=O)N(C2=O)c4ccccc4)c5ccccn5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 G12 compound treatment 0.053 0.0741 0.17 0.176 0.185 0.51 -0.043 -0.0078626943005181 -0.0161981933376428 0.3847 0.7157 3000866 BCB02_000108 CCOC(=O)C1=CC[C@H](N([C@H]1c2ccc(C#N)cc2)S(=O)(=O)c3ccc(C)cc3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 G13 compound treatment 0.182 0.203 0.48 0.136 0.145 0.4 0.167 0.202137305699482 0.416429665624245 0.7462 0.9969 3092593 BCB02_000109 CCOc1cc(ccc1O)C(O)C2C=CC3C(N2Nc4ccc(cc4)[N+](=O)[O-])C(=O)N(C3=O)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 G14 compound treatment -0.231 -0.21 -0.49 -0.028 -0.0191 -0.05 -0.061 -0.0258626943005181 -0.0532805812486617 -0.3461 -0.693 3000867 BCB02_000110 CCOC(=O)C1=CC[C@H](N([C@H]1c2ccccc2)S(=O)(=O)c3ccc(C)cc3)c4ccccc4F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 G15 compound treatment 0.087 0.108 0.25 -0.031 -0.0221 -0.06 0.139 0.174137305699482 0.358745951095993 0.319 0.7186 3092594 BCB02_000111 OC(C1C=CC2C(N1Nc3ccc(cc3)[N+](=O)[O-])C(=O)N(C2=O)c4ccccc4)c5cc(cc(c5)C(F)(F)F)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 G16 compound treatment 0.12 0.141 0.33 0.436 0.445 1.22 0.16 0.195137305699482 0.402008736992182 1.1296 0.8499 3092595 BCB02_000112 CCOC(=O)C1=CC[C@H](N([C@H]1c2ccc(SC)cc2)S(=O)(=O)c3ccc(C)cc3)c4ccc(OCc5ccccc5)c(OC)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 G17 mock treatment 0.192 0.213 0.5 0.129 0.138 0.38 -0.212 -0.176862694300518 -0.364360613168876 0.2979 0.4101 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 G18 mock treatment -0.091 -0.0699 -0.16 0.0 0.00894 0.02 0.217 0.252137305699482 0.519436298710409 0.2192 0.4019 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 G19 mock treatment -0.235 -0.214 -0.5 0.0 0.00894 0.02 -0.083 -0.0478626943005181 -0.0986034998065738 -0.3332 -0.6492 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 G20 mock treatment -0.056 -0.0349 -0.08 -0.207 -0.198 -0.54 -0.045 -0.0098626943005181 -0.0203184586610893 -0.3733 -0.6778 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 G21 mock treatment 0.063 0.0841 0.2 0.071 0.0799 0.22 -0.045 -0.0098626943005181 -0.0203184586610893 0.2293 0.7739 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 G22 mock treatment 0.188 0.209 0.49 -0.171 -0.162 -0.45 0.107 0.142137305699482 0.292821705920848 0.196 0.2702 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 G23 mock treatment -0.067 -0.0459 -0.11 -0.04 -0.0311 -0.09 1.16 1.19513730569948 2.28703065018078 1.2088 0.5276 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 G24 mock treatment -0.105 -0.0839 -0.2 -0.161 -0.152 -0.42 -0.179 -0.143862694300518 -0.296376235332008 -0.5263 -0.9587 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 H01 compound treatment 0.458 0.479 1.13 0.48 0.489 1.34 0.037 0.0721373056994819 0.148612419600219 1.5122 0.8592 3000868 BCB02_000113 CC(=CCC/C(=C/C(O)C1C=CC2C(N1Nc3ccccc3F)C(=O)N(C2=O)c4ccccc4)/C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 H02 compound treatment 0.0 0.0211 0.05 0.094 0.103 0.28 0.5 0.535137305699482 1.1024538419781 0.8285 0.7272 3092596 BCB02_000114 CCOC(=O)C1=C[C@@H](C(C)C)N([C@H]1c2ccc(cc2)C(C)C)S(=O)(=O)c3ccc(C)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 H03 compound treatment -0.25 -0.229 -0.54 0.0 0.00894 0.02 0.268 0.303137305699482 0.624503064458296 0.0639 0.0774 3092597 BCB02_000115 OC(CCc1ccccc1)C2C=CC3C(N2Nc4ccccc4F)C(=O)N(C3=O)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 H04 compound treatment 0.138 0.159 0.37 0.469 0.478 1.31 0.088 0.123137305699482 0.253679185348106 1.1208 0.8069 3000869 BCB02_000116 CCOC(=O)C1=C[C@@H](C(C)C)N([C@H]1c2ccccc2F)S(=O)(=O)c3ccc(C)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 H05 compound treatment 0.2 0.221 0.52 0.559 0.568 1.56 -0.05 -0.0148626943005181 -0.0306191219697057 1.1836 0.7194 3092598 BCB02_000117 COc1ccc(cc1)C(O)C2C=CC3C(N2Nc4ccccc4F)C(=O)N(C3=O)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 H06 compound treatment 0.194 0.215 0.51 0.086 0.0949 0.26 0.0 0.0351373056994819 0.072387511116458 0.4846 0.8443 3000870 BCB02_000118 CCOC(=O)C1=C[C@@H](CC)N([C@H]1c2ccccc2)S(=O)(=O)c3ccc(C)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 H07 compound treatment -0.136 -0.115 -0.27 0.037 0.0459 0.13 -0.156 -0.120862694300518 -0.248993184112373 -0.2269 -0.584 3000871 BCB02_000119 O=c1cccc(o1)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 H08 compound treatment 0.0 0.0211 0.05 -0.036 -0.0271 -0.07 -0.256 -0.220862694300518 -0.4550064502847 -0.2769 -0.5972 3092599 BCB02_000120 CCOC(=O)C1=CCN(C1c2ccccc2)S(=O)(=O)c3ccc(C)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 H09 compound treatment -0.15 -0.129 -0.3 0.143 0.152 0.42 0.081 0.116137305699482 0.239258256716043 0.2041 0.3589 3000872 BCB02_000121 COc1cccc(c1)c2cccc(=O)o2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 H10 compound treatment -0.042 -0.0209 -0.05 0.069 0.0779 0.21 0.455 0.490137305699482 1.00974787220055 0.6783 0.6564 3092600 BCB02_000122 CCC[C@@H]1C=C([C@@H](N1S(=O)(=O)c2ccc(C)cc2)c3ccccc3)C(=O)OCC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 H11 compound treatment -0.111 -0.0899 -0.21 0.536 0.545 1.5 -0.125 -0.0898626943005181 -0.185129071598951 0.6355 0.4172 1984103 BCB02_000123 Cc1ccc(cc1)c2cccc(=O)o2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 H12 compound treatment 0.053 0.0741 0.17 0.179 0.188 0.52 0.226 0.261137305699482 0.537977492665918 0.7094 0.9263 3092601 BCB02_000124 CCOC(=O)C1=C[C@H](N([C@H]1c2ccccc2)S(=O)(=O)c3ccc(C)cc3)C(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 H13 compound treatment 0.304 0.325 0.76 0.12 0.129 0.35 0.133 0.168137305699482 0.346385155125654 0.8461 0.9285 3000873 BCB02_000125 Clc1cccc(c1)c2cccc(=O)o2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 H14 compound treatment -0.115 -0.0939 -0.22 0.656 0.665 1.83 0.081 0.116137305699482 0.239258256716043 1.0655 0.5741 3000874 BCB02_000126 Cc1ccc(cc1)[C@@H]2N(CC=C2C(=O)O)S(=O)(=O)c3ccc(C)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 H15 compound treatment 0.552 0.573 1.35 0.031 0.0399 0.11 0.05 0.0851373056994819 0.175394144202622 0.943 0.6914 3000875 BCB02_000127 Clc1ccccc1c2cccc(=O)o2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 H16 compound treatment 0.28 0.301 0.71 0.133 0.142 0.39 -0.032 0.0031373056994819 0.00646326594131324 0.6379 0.7888 3092602 BCB02_000128 C[C@@H]1C=C([C@@H](N1S(=O)(=O)c2ccc(C)cc2)c3ccc(C)cc3)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 H17 mock treatment -0.037 -0.0159 -0.04 0.333 0.342 0.94 0.186 0.221137305699482 0.455572186196987 0.7839 0.7503 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 H18 mock treatment 0.0 0.0211 0.05 -0.077 -0.0681 -0.19 0.0 0.0351373056994819 0.072387511116458 -0.0375 -0.1815 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 H19 mock treatment -0.227 -0.206 -0.48 0.154 0.163 0.45 -0.273 -0.237862694300518 -0.490028705533996 -0.3041 -0.37 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 H20 mock treatment 0.158 0.179 0.42 -0.367 -0.358 -0.98 0.091 0.126137305699482 0.259859583333276 -0.1747 -0.1586 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 H21 mock treatment -0.048 -0.0269 -0.06 -0.079 -0.0701 -0.19 0.219 0.254137305699482 0.523556564033855 0.1546 0.2754 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 H22 mock treatment 0.143 0.164 0.39 -0.185 -0.176 -0.48 -0.2 -0.164862694300518 -0.339639021228197 -0.2525 -0.3576 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 H23 mock treatment 0.118 0.139 0.33 0.345 0.354 0.97 0.25 0.285137305699482 0.587420676547277 1.0896 0.9215 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 H24 mock treatment 0.05 0.0711 0.17 -0.034 -0.0251 -0.07 0.0 0.0351373056994819 0.072387511116458 0.0986 0.5062 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 I01 compound treatment -0.083 -0.0619 -0.15 0.133 0.142 0.39 1.0 1.03513730569948 2.13252017283973 1.3723 0.6316 3092603 BCB02_000129 OC(C1C=CC2C(N1Nc3ccccc3F)C(=O)N(C2=O)c4ccccc4)c5cccs5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 I02 compound treatment 0.581 0.602 1.42 0.0 0.00894 0.02 0.333 0.368137305699482 0.758411687470308 1.2698 0.7902 3000947 BCB02_000130 CCOC(=O)C1=CC[C@H](N([C@H]1c2ccc(cc2)[N+](=O)[O-])S(=O)(=O)c3ccc(C)cc3)c4ccc(F)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 I03 compound treatment -0.077 -0.0559 -0.13 0.059 0.0679 0.19 -0.042 -0.00686269430051811 -0.0141380606759195 0.0237 0.1037 3000948 BCB02_000131 OC(C(c1ccccc1)c2ccccc2)C3C=CC4C(N3Nc5ccc(cc5)[N+](=O)[O-])C(=O)N(C4=O)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 I04 compound treatment -0.028 -0.00688 -0.02 0.0 0.00894 0.02 -0.114 -0.0788626943005181 -0.162467612319995 -0.089 -0.5388 3000949 BCB02_000132 CCOC(=O)C1=CC[C@H](N([C@H]1c2ccc(cc2)[N+](=O)[O-])S(=O)(=O)c3ccc(C)cc3)c4cccc(Br)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 I05 compound treatment 0.053 0.0741 0.17 0.05 0.0589 0.16 -0.288 -0.252862694300518 -0.520930695459845 -0.1066 -0.1861 3000950 BCB02_000133 OC(C1C=CC2C(N1Nc3ccccc3F)C(=O)N(C2=O)c4ccccc4)c5cccc6ccccc56 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 I06 compound treatment -0.347 -0.326 -0.77 -0.037 -0.0281 -0.08 -0.097 -0.0618626943005181 -0.1274453570707 -0.5607 -0.718 3000951 BCB02_000134 CCOC(=O)C1=CCC(N(C1)S(=O)(=O)c2ccc(C)cc2)c3ccc(C)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 I07 compound treatment -0.278 -0.257 -0.6 -0.076 -0.0671 -0.18 0.0 0.0351373056994819 0.072387511116458 -0.4135 -0.6502 3092604 BCB02_000135 C/C=C/C(O)C1C=CC2C(N1Nc3ccc(cc3)[N+](=O)[O-])C(=O)N(C2=O)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 I08 compound treatment -0.056 -0.0349 -0.08 -0.208 -0.199 -0.55 0.043 0.0781373056994819 0.160973215570559 -0.2702 -0.4691 3000952 BCB02_000136 CCOC(=O)C1=CCC(N(C1)S(=O)(=O)c2ccc(C)cc2)c3cccc4ccccc34 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 I09 compound treatment 0.0 0.0211 0.05 0.08 0.0889 0.24 -0.36 -0.324862694300518 -0.669260247103921 -0.2166 -0.3033 3092605 BCB02_000137 CCC(CC)C(O)C1C=CC2C(N1Nc3ccc(cc3)[N+](=O)[O-])C(=O)N(C2=O)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 I10 compound treatment 0.133 0.154 0.36 0.261 0.27 0.74 0.0 0.0351373056994819 0.072387511116458 0.6794 0.8197 3092606 BCB02_000138 CCOC(=O)C1=CCC(N(C1)S(=O)(=O)c2ccc(C)cc2)c3ccc(F)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 I11 compound treatment 0.188 0.209 0.49 0.0 0.00894 0.02 0.158 0.193137305699482 0.397888471668735 0.5279 0.8338 3000953 BCB02_000139 CC(C)C(O)C1C=CC2C(N1Nc3ccc(cc3)[N+](=O)[O-])C(=O)N(C2=O)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 I12 compound treatment -0.143 -0.122 -0.29 -0.16 -0.151 -0.42 -0.25 -0.214862694300518 -0.442645654314361 -0.6607 -0.9845 3092607 BCB02_000140 CCOC(=O)[C@@H]1N([C@@H](CC=C1C(=O)OCC)c2ccccc2)S(=O)(=O)c3ccc(C)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 I13 compound treatment 0.04 0.0611 0.14 0.067 0.0759 0.21 0.083 0.118137305699482 0.24337852203949 0.344 0.9791 3092678 BCB02_000141 OC(C1C=CC2C(N1Nc3ccc(cc3)[N+](=O)[O-])C(=O)N(C2=O)c4ccccc4)c5cccc(O)c5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 I14 compound treatment -0.243 -0.222 -0.52 0.176 0.185 0.51 -0.05 -0.0148626943005181 -0.0306191219697057 -0.0256 -0.0352 3000954 BCB02_000142 CCOC(=O)C1=CC[C@H](N([C@H]1c2ccc(C)cc2)S(=O)(=O)c3ccc(C)cc3)c4ccc(OC)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 I15 compound treatment 0.059 0.0801 0.19 0.176 0.185 0.51 -0.026 0.0091373056994819 0.0188240619116529 0.4131 0.7617 3092679 BCB02_000143 OB(O)c1ccc(cc1)C(O)C2C=CC3C(N2Nc4ccc(cc4)[N+](=O)[O-])C(=O)N(C3=O)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 I16 compound treatment -0.122 -0.101 -0.24 0.111 0.12 0.33 0.0 0.0351373056994819 0.072387511116458 0.0951 0.2304 3000955 BCB02_000144 CCOC(=O)C1=CC[C@H](N([C@H]1C)S(=O)(=O)c2ccc(C)cc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 I17 mock treatment -0.273 -0.252 -0.59 -0.19 -0.181 -0.5 -0.196 -0.160862694300518 -0.331398490581304 -0.8207 -0.975 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 I18 mock treatment 0.048 0.0691 0.16 0.227 0.236 0.65 0.148 0.183137305699482 0.377287145051503 0.686 0.8938 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 I19 mock treatment -0.158 -0.137 -0.32 0.19 0.199 0.55 -0.212 -0.176862694300518 -0.364360613168876 -0.0807 -0.1103 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 I20 mock treatment 0.067 0.0881 0.21 -0.045 -0.0361 -0.1 -0.139 -0.103862694300518 -0.213970928863077 -0.0611 -0.1945 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 I21 mock treatment 0.357 0.378 0.89 0.077 0.0859 0.24 0.083 0.118137305699482 0.24337852203949 0.7904 0.8303 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 I22 mock treatment 0.067 0.0881 0.21 -0.042 -0.0331 -0.09 0.25 0.285137305699482 0.587420676547277 0.4064 0.6456 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 I23 mock treatment 0.067 0.0881 0.21 0.161 0.17 0.47 0.056 0.0911373056994819 0.187754940172961 0.4977 0.9143 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 I24 mock treatment 0.238 0.259 0.61 0.1 0.109 0.3 0.143 0.178137305699482 0.366986481742886 0.7366 0.9543 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 J01 compound treatment -0.043 -0.0219 -0.05 0.176 0.185 0.51 -0.036 -8.62694300518101E-4 -0.00177726470557985 0.2626 0.5142 3000956 BCB02_000145 CCCc1cccc(=O)o1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 J02 compound treatment -0.091 -0.0699 -0.16 0.65 0.659 1.81 -0.053 -0.0178626943005181 -0.0367995199548755 0.9292 0.511 3092680 BCB02_000146 CC[C@@H]1C=C([C@@H](N1S(=O)(=O)c2ccc(C)cc2)c3ccc(C)cc3)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 J03 compound treatment 0.045 0.0661 0.16 0.278 0.287 0.79 0.105 0.140137305699482 0.288701440597402 0.7117 0.8334 3000957 BCB02_000147 Fc1ccc(cc1)c2cccc(=O)o2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 J04 compound treatment 1.069 1.09 2.48 0.04 0.0489 0.13 0.0 0.0351373056994819 0.072387511116458 1.5526 0.6243 3092681 BCB02_000148 CCC[C@@H]1C=C([C@@H](N1S(=O)(=O)c2ccc(C)cc2)c3ccc(C)cc3)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 J05 compound treatment -0.207 -0.186 -0.44 -0.125 -0.116 -0.32 0.071 0.106137305699482 0.21865693009881 -0.3103 -0.5317 3000958 BCB02_000149 O=c1cccc(o1)c2ccc(C#N)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 J06 compound treatment 0.429 0.45 1.06 -0.069 -0.0601 -0.17 0.654 0.689137305699482 1.41971427188348 1.3357 0.7509 3000959 BCB02_000150 CC(C)[C@@H]1C=C([C@@H](N1S(=O)(=O)c2ccc(C)cc2)c3ccc(C)cc3)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 J07 compound treatment -0.231 -0.21 -0.49 -0.074 -0.0651 -0.18 0.19 0.225137305699482 0.46381271684388 -0.1205 -0.172 3092682 BCB02_000151 FC(F)(F)c1ccc(cc1)c2cccc(=O)o2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 J08 compound treatment 0.412 0.433 1.02 -0.043 -0.0341 -0.09 -0.1 -0.0648626943005181 -0.133625755055869 0.4571 0.443 3092683 BCB02_000152 Cc1ccc(cc1)[C@@H]2N([C@@H](C=C2C(=O)O)C(C)(C)C)S(=O)(=O)c3ccc(C)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 J09 compound treatment 0.15 0.171 0.4 -0.026 -0.0171 -0.05 -0.059 -0.0238626943005181 -0.0491603159252152 0.177 0.4335 3000960 BCB02_000153 FC(F)(F)c1ccccc1c2cccc(=O)o2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 J10 compound treatment 0.067 0.0881 0.21 -0.138 -0.129 -0.35 0.056 0.0911373056994819 0.187754940172961 0.0233 0.0517 3092684 BCB02_000154 CC[C@@H]1C=C([C@@H](N1S(=O)(=O)c2ccc(C)cc2)c3ccccc3)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 J11 compound treatment 0.118 0.139 0.33 0.3 0.309 0.85 0.263 0.298137305699482 0.614202401149679 1.0337 0.9417 3000961 BCB02_000155 O=c1cccc(o1)c2ccc3ccccc3c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 J12 compound treatment 0.316 0.337 0.79 0.167 0.176 0.48 0.429 0.464137305699482 0.956184422995743 1.289 0.967 3000962 BCB02_000156 CC[C@@H]1C=C([C@@H](N1S(=O)(=O)c2ccc(C)cc2)c3ccc(C#N)cc3)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 J13 compound treatment -0.304 -0.283 -0.67 -0.062 -0.0531 -0.15 0.0 0.0351373056994819 0.072387511116458 -0.4266 -0.6227 3092685 BCB02_000157 O=c1cccc(o1)c2ccco2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 J14 compound treatment 0.176 0.197 0.46 0.167 0.176 0.48 0.174 0.209137305699482 0.430850594256308 0.7956 0.9989 3092686 BCB02_000158 CC[C@@H]1C=C([C@@H](N1S(=O)(=O)c2ccc(C)cc2)c3ccc(OC)cc3)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 J15 compound treatment 0.235 0.256 0.6 0.1 0.109 0.3 0.048 0.0831373056994819 0.171273878879175 0.6196 0.8925 3000963 BCB02_000159 O=c1cccc(CCc2ccccc2)o1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 J16 compound treatment -0.088 -0.0669 -0.16 -0.027 -0.0181 -0.05 -0.077 -0.0418626943005181 -0.0862427038362341 -0.1693 -0.9093 3092687 BCB02_000160 CC[C@@H]1C=C([C@@H](N1S(=O)(=O)c2ccc(C)cc2)c3cccc(Cl)c3)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 J17 mock treatment -0.448 -0.427 -1.0 0.125 0.134 0.37 0.75 0.785137305699482 1.61748700740891 0.5666 0.2922 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 J18 mock treatment 0.133 0.154 0.36 -0.038 -0.0291 -0.08 0.13 0.165137305699482 0.340204757140484 0.3596 0.7142 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 J19 mock treatment -0.071 -0.0499 -0.12 0.143 0.152 0.42 0.565 0.600137305699482 1.23636246499011 0.8871 0.6771 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 J20 mock treatment 0.0 0.0211 0.05 0.208 0.217 0.6 -0.187 -0.151862694300518 -0.312857296625794 0.1922 0.2847 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 J21 mock treatment 0.278 0.299 0.7 0.12 0.129 0.35 0.0 0.0351373056994819 0.072387511116458 0.6526 0.8249 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 J22 mock treatment -0.062 -0.0409 -0.1 -0.023 -0.0141 -0.04 0.0 0.0351373056994819 0.072387511116458 -0.036 -0.285 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 J23 mock treatment -0.067 -0.0459 -0.11 -0.308 -0.299 -0.82 0.429 0.464137305699482 0.956184422995743 0.0153 0.0121 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 J24 mock treatment 0.111 0.132 0.31 0.486 0.495 1.36 0.19 0.225137305699482 0.46381271684388 1.2324 0.8383 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 K01 compound treatment -0.318 -0.297 -0.7 0.286 0.295 0.81 0.154 0.189137305699482 0.389647941021842 0.2896 0.2544 3000964 BCB02_000161 OC(C1C=CC2C(N1Nc3ccccc3F)C(=O)N(C2=O)c4ccccc4)c5ccc(C#N)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 K02 compound treatment -0.25 -0.229 -0.54 0.103 0.112 0.31 -0.03 0.0051373056994819 0.0105835312647598 -0.1272 -0.205 3092688 BCB02_000162 CCOC(=O)C1=CCC(N(C1)S(=O)(=O)c2ccc(C)cc2)c3ccncc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 K03 compound treatment 0.857 0.878 2.07 -0.065 -0.0561 -0.15 0.302 0.337137305699482 0.694547574956887 1.5047 0.6887 3092689 BCB02_000163 CC(C(O)C1C=CC2C(N1Nc3ccc(cc3)[N+](=O)[O-])C(=O)N(C2=O)c4ccccc4)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 K04 compound treatment 0.158 0.179 0.42 -0.118 -0.109 -0.3 -0.216 -0.180862694300518 -0.372601143815769 -0.1449 -0.2273 3000965 BCB02_000164 CCOC(=O)C1=CC[C@H](N([C@H]1C=C(C)C)S(=O)(=O)c2ccc(C)cc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 K05 compound treatment -0.148 -0.127 -0.3 0.088 0.0969 0.27 -0.145 -0.109862694300518 -0.226331724833417 -0.1492 -0.3246 3092690 BCB02_000165 CC(CC(O)C1C=CC2C(N1Nc3ccc(cc3)[N+](=O)[O-])C(=O)N(C2=O)c4ccccc4)c5ccc(C)o5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 K06 compound treatment 0.077 0.0981 0.23 0.033 0.0419 0.12 0.25 0.285137305699482 0.587420676547277 0.5389 0.84 3000966 BCB02_000166 CCOC(=O)C1=CC[C@H](N([C@H]1C#N)S(=O)(=O)c2ccc(C)cc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 K07 compound treatment 0.176 0.197 0.46 0.0 0.00894 0.02 -0.022 0.0131373056994819 0.027064592558546 0.2975 0.6397 3092691 BCB02_000167 OC(C1C=CC2C(N1Nc3ccc(cc3)[N+](=O)[O-])C(=O)N(C2=O)c4ccccc4)c5cccs5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 K08 compound treatment 0.294 0.315 0.74 0.364 0.373 1.02 0.304 0.339137305699482 0.698667840280333 1.423 0.9848 3092692 BCB02_000168 CCOC(=O)C1=CC[C@H](N([C@H]1c2cccc(OC)c2)S(=O)(=O)c3ccc(C)cc3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 K09 compound treatment 0.063 0.0841 0.2 0.414 0.423 1.16 -0.048 -0.0128626943005181 -0.0264988566462592 0.7699 0.6529 3000967 BCB02_000169 OC(Cc1ccccc1)C2C=CC3C(N2Nc4ccc(cc4)[N+](=O)[O-])C(=O)N(C3=O)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 K10 compound treatment 0.0 0.0211 0.05 0.269 0.278 0.76 -0.179 -0.143862694300518 -0.296376235332008 0.2985 0.3637 3092693 BCB02_000170 CCOC(=O)C1=CC[C@H](N([C@H]1c2ccc(C#N)cc2)S(=O)(=O)c3ccc(C)cc3)c4ccccc4C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 K11 compound treatment 0.125 0.146 0.34 0.37 0.379 1.04 0.138 0.173137305699482 0.35668581843427 1.0055 0.8721 3000968 BCB02_000171 OC(C1C=CC2C(N1Nc3ccc(cc3)[N+](=O)[O-])C(=O)N(C2=O)c4ccccc4)c5ccc(C#N)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 K12 compound treatment 0.167 0.188 0.44 0.065 0.0739 0.2 0.129 0.164137305699482 0.33814462447876 0.568 0.9581 3092694 BCB02_000172 CCOC(=O)C1=CC[C@H](N([C@H]1c2ccccc2)S(=O)(=O)c3ccc(C)cc3)c4ccc(cc4)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 K13 compound treatment 0.105 0.126 0.3 -0.045 -0.0361 -0.1 0.143 0.178137305699482 0.366986481742886 0.326 0.676 3092695 BCB02_000173 OC(C1C=CC2C(N1Nc3ccc(cc3)[N+](=O)[O-])C(=O)N(C2=O)c4ccccc4)c5ccc6OCOc6c5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 K14 compound treatment -0.214 -0.193 -0.45 0.156 0.165 0.45 0.2 0.235137305699482 0.484414043461113 0.2794 0.3476 3000969 BCB02_000174 CCOC(=O)C1=CC[C@H](N([C@H]1C=C)S(=O)(=O)c2ccc(C)cc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 K15 compound treatment 0.0 0.0211 0.05 0.1 0.109 0.3 0.073 0.108137305699482 0.222777195422257 0.3301 0.877 3092696 BCB02_000175 CC1(C)[C@H]2C[C@@H]1C=C(C2)C(O)C3C=CC4C(N3Nc5ccc(cc5)[N+](=O)[O-])C(=O)N(C4=O)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 K16 compound treatment -0.217 -0.196 -0.46 -0.025 -0.0161 -0.04 -0.086 -0.0508626943005181 -0.104783897791744 -0.352 -0.7417 3000970 BCB02_000176 CCOC(=O)C1=CC[C@H](N([C@H]1c2ccc(cc2)[N+](=O)[O-])S(=O)(=O)c3ccc(C)cc3)c4ccc(cc4)N(CC)CC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 K17 mock treatment -0.233 -0.212 -0.5 -0.131 -0.122 -0.34 0.157 0.192137305699482 0.395828339007012 -0.2529 -0.3515 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 K18 mock treatment 0.522 0.543 1.28 0.0 0.00894 0.02 0.0 0.0351373056994819 0.072387511116458 0.7936 0.6201 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 K19 mock treatment -0.107 -0.0859 -0.2 -0.276 -0.267 -0.73 -0.158 -0.122862694300518 -0.253113449435819 -0.6864 -0.8558 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 K20 mock treatment 0.056 0.0771 0.18 0.618 0.627 1.72 -0.087 -0.0518626943005181 -0.106844030453467 1.0376 0.5979 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 K21 mock treatment 0.0 0.0211 0.05 -0.129 -0.12 -0.33 0.045 0.0801373056994819 0.165093480894005 -0.0665 -0.1786 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 K22 mock treatment 0.053 0.0741 0.17 0.333 0.342 0.94 0.125 0.160137305699482 0.329904093831867 0.8336 0.8246 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 K23 mock treatment -0.368 -0.347 -0.82 0.172 0.181 0.5 0.083 0.118137305699482 0.24337852203949 -0.0436 -0.0442 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 K24 mock treatment 0.08 0.101 0.24 -0.103 -0.0941 -0.26 -0.107 -0.0718626943005181 -0.148046683687932 -0.0973 -0.2554 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 L01 compound treatment 0.231 0.252 0.59 0.12 0.129 0.35 0.097 0.132137305699482 0.272220379303616 0.7041 0.9483 3000971 BCB02_000177 [O-][N+](=O)c1ccc(cc1)c2cccc(=O)o2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 L02 compound treatment 0.185 0.206 0.48 0.133 0.142 0.39 0.325 0.360137305699482 0.741930626176522 0.9335 0.964 3092697 BCB02_000178 CC[C@@H]1C=C([C@@H](N1S(=O)(=O)c2ccc(cc2)[N+](=O)[O-])c3ccccc3)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 L03 compound treatment 0.423 0.444 1.04 0.214 0.223 0.61 -0.137 -0.101862694300518 -0.209850663539631 0.8357 0.6799 3000972 BCB02_000179 O=c1cccc(/C=C/c2ccccc2)o1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 L04 compound treatment 0.119 0.14 0.33 -0.241 -0.232 -0.64 -0.121 -0.0858626943005181 -0.176888540952058 -0.28 -0.3787 3092698 BCB02_000180 CC[C@@H]1C=C([C@@H](N1S(=O)(=O)c2ccc(C)cc2)c3ccco3)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 L05 compound treatment 0.048 0.0691 0.16 -0.206 -0.197 -0.54 -0.059 -0.0238626943005181 -0.0491603159252152 -0.2471 -0.4355 3000973 BCB02_000181 O=c1cccc(o1)c2cccc3ccccc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 L06 compound treatment 0.154 0.175 0.41 0.588 0.597 1.64 0.353 0.388137305699482 0.799614340704774 1.6465 0.8802 3092699 BCB02_000182 CC[C@@H]1C=C([C@@H](N1S(=O)(=O)c2ccc(C)cc2)c3cccc4ccccc34)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 L07 compound treatment 0.095 0.116 0.27 0.462 0.471 1.29 -0.135 -0.0998626943005181 -0.205730398216184 0.786 0.5873 3000974 BCB02_000183 CC(C)OC(=O)/C=C/1\C[C@H](O[C@H](O1)c2cccc(Cl)c2)c3cccc(Cl)c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 L08 compound treatment 0.105 0.126 0.3 0.103 0.112 0.31 -0.139 -0.103862694300518 -0.213970928863077 0.2253 0.4715 3092700 BCB02_000184 CC[C@@H]1C=C([C@@H](N1S(=O)(=O)c2ccc(C)cc2)c3ccc(Br)cc3)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 L09 compound treatment -0.095 -0.0739 -0.17 0.556 0.565 1.55 -0.13 -0.0948626943005181 -0.195429734907568 0.6831 0.4339 3092701 BCB02_000185 CCOC(=O)/C=C/1\C[C@H](O[C@H](O1)c2cccc(c2)[N+](=O)[O-])c3cccc(c3)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 L10 compound treatment 0.333 0.354 0.83 0.5 0.509 1.4 0.97 1.00513730569948 2.07071619298803 2.4839 0.943 3000975 BCB02_000186 CC[C@@H]1C=C([C@@H](N1S(=O)(=O)c2ccc(C)cc2)c3ccc(cc3)C(C)C)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 L11 compound treatment -0.118 -0.0969 -0.23 -0.414 -0.405 -1.11 -0.097 -0.0618626943005181 -0.1274453570707 -0.8478 -0.7416 3092771 BCB02_000187 CC(C)OC(=O)/C=C/1\C[C@H](O[C@H](O1)c2ccccn2)c3ccccn3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 L12 compound treatment 0.333 0.354 0.83 0.31 0.319 0.88 0.206 0.241137305699482 0.496774839431453 1.2737 0.9744 3000976 BCB02_000188 Cc1ccc(cc1)S(=O)(=O)N2[C@@H](C=C([C@@H]2c3ccccc3)C(=O)O)C(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 L13 compound treatment 0.364 0.385 0.91 0.769 0.778 2.14 0.231 0.266137305699482 0.548278155974534 2.0737 0.8693 3092772 BCB02_000189 COC(=O)c1cccc(c1)[C@@H]2C/C(=C\C(=O)OC(C)C)/O[C@@H](O2)c3cccc(c3)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 L14 compound treatment 0.174 0.195 0.46 0.871 0.88 2.42 0.028 0.0631373056994819 0.13007122564471 1.7361 0.7044 3092773 BCB02_000190 CC(C)[C@@H]1[C@@H](Sc2ccccc2)[C@H]([C@@H](N1S(=O)(=O)c3ccc(C)cc3)c4ccc(C)cc4)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 L15 compound treatment 0.038 0.0591 0.14 1.0 1.01 2.77 -0.133 -0.0978626943005181 -0.201610132892737 1.5645 0.5621 3000977 BCB02_000191 CC(C)OC(=O)/C=C\1/C[C@H](O[C@H](O1)c2ccc(C#N)cc2)c3ccc(C#N)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 L16 compound treatment 0.0 0.0211 0.05 0.226 0.235 0.65 0.061 0.0961373056994819 0.198055603481578 0.5157 0.7617 3092774 BCB02_000192 CC[C@@H]1C(Sc2ccccc2)C([C@@H](N1S(=O)(=O)c3ccc(C)cc3)c4ccc(C)cc4)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 L17 mock treatment 0.03 0.0511 0.12 0.083 0.0919 0.25 0.133 0.168137305699482 0.346385155125654 0.4153 0.9326 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 L18 mock treatment 0.292 0.313 0.74 0.125 0.134 0.37 0.25 0.285137305699482 0.587420676547277 0.9769 0.9658 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 L19 mock treatment 0.0 0.0211 0.05 0.117 0.126 0.35 -0.278 -0.242862694300518 -0.500329368842612 -0.0604 -0.0989 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 L20 mock treatment 0.0 0.0211 0.05 0.071 0.0799 0.22 -0.262 -0.226862694300518 -0.46736724625504 -0.1143 -0.2204 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 L21 mock treatment 0.1 0.121 0.28 -0.107 -0.0981 -0.27 -0.325 -0.289862694300518 -0.597155603943606 -0.3358 -0.4701 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 L22 mock treatment 0.0 0.0211 0.05 -0.1 -0.0911 -0.25 -0.083 -0.0478626943005181 -0.0986034998065738 -0.1727 -0.6315 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 L23 mock treatment -0.1 -0.0789 -0.19 0.156 0.165 0.45 1.259 1.29413730569948 2.37254598647169 1.5243 0.6292 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 L24 mock treatment 0.053 0.0741 0.17 0.32 0.329 0.9 0.508 0.543137305699482 1.11893490327188 1.2685 0.8755 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 M01 compound treatment 0.391 0.412 0.97 0.056 0.0649 0.18 -0.192 -0.156862694300518 -0.323157959934411 0.4762 0.459 3000978 BCB02_000193 CC1(C)[C@H]2C[C@H]1C=C(C2)C(O)C3C=CC4C(N3Nc5ccccc5F)C(=O)N(C4=O)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 M02 compound treatment 0.037 0.0581 0.14 0.125 0.134 0.37 0.038 0.0731373056994819 0.150672552261942 0.3784 0.8998 3001047 BCB02_000194 CCOC(=O)C1=CC[C@H](N([C@H]1c2ccccc2)S(=O)(=O)c3ccc(C)cc3)c4ccc(c(OC)c4)c5ccc(OCc6ccccc6)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 M03 compound treatment -0.154 -0.133 -0.31 -0.038 -0.0291 -0.08 -0.138 -0.102862694300518 -0.211910796201354 -0.3489 -0.9039 3092775 BCB02_000195 COc1ccc(NN2C3C(C=CC2C(O)c4ccc(I)cc4)C(=O)N(C5CCCCC5)C3=O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 M04 compound treatment -0.077 -0.0559 -0.13 -0.103 -0.0941 -0.26 0.113 0.148137305699482 0.305182501891188 -0.0489 -0.1162 3001048 BCB02_000196 CCOC(=O)C1=CC[C@H](N([C@H]1c2ccccc2)S(=O)(=O)c3ccc(C)cc3)c4ccc(cc4)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 M05 compound treatment -0.374 -0.353 -0.83 -0.233 -0.224 -0.62 -0.018 0.0171373056994819 0.0353051232054391 -0.8143 -0.7875 3092776 BCB02_000197 COc1ccc(NN2C3C(C=CC2C(O)c4ccc(cc4)[N+](=O)[O-])C(=O)N(C5CCCCC5)C3=O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 M06 compound treatment 0.3 0.321 0.76 0.182 0.191 0.52 0.143 0.178137305699482 0.366986481742886 0.9509 0.9603 3001049 BCB02_000198 CCOC(=O)C1=CCC(N(C1)S(=O)(=O)c2ccc(C)cc2)c3ccc(cc3)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 M07 compound treatment -0.227 -0.206 -0.48 -0.105 -0.0961 -0.26 -0.103 -0.0678626943005181 -0.139806153041039 -0.5127 -0.9011 3092777 BCB02_000199 COc1ccc(NN2C3C(C=CC2C(O)c4ccc(OC)cc4)C(=O)N(C5CCCCC5)C3=O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 M08 compound treatment -0.143 -0.122 -0.29 0.136 0.145 0.4 0.667 0.702137305699482 1.44649599648588 0.8995 0.5889 3092778 BCB02_000200 CCOC(=O)C1=CC[C@H](N([C@H]1c2ccc(CC)cc2)S(=O)(=O)c3ccc(C)cc3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 M09 compound treatment -0.182 -0.161 -0.38 0.25 0.259 0.71 0.027 0.0621373056994819 0.128011092982986 0.2662 0.3262 3001050 BCB02_000201 COc1ccc(NN2C3C(C=CC2C(O)c4ccc(cc4)N(C)C)C(=O)N(C5CCCCC5)C3=O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 M10 compound treatment 0.059 0.0801 0.19 0.15 0.159 0.44 0.0 0.0351373056994819 0.072387511116458 0.4028 0.8371 3001168 BCB02_000202 CCOC(=O)C1=C(N([C@@H](CC1)c2ccccc2)S(=O)(=O)CC[Si](C)(C)C)C(=O)OCC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 M11 compound treatment -0.211 -0.19 -0.45 0.095 0.104 0.29 -0.147 -0.111862694300518 -0.230451990156863 -0.2261 -0.391 3092779 BCB02_000203 COc1ccc(NN2C3C(C=CC2C(O)c4cc(OC)c(OC)c(OC)c4)C(=O)N(C5CCCCC5)C3=O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 M12 compound treatment -0.111 -0.0899 -0.21 0.966 0.975 2.68 -0.056 -0.0208626943005181 -0.0429799179400454 1.3998 0.5208 3092780 BCB02_000204 CCOC(=O)C1=CC[C@H](N([C@H]1c2ccc(OC)cc2)S(=O)(=O)c3ccc(C)cc3)c4cc(Cl)ccc4Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 M13 compound treatment -0.1 -0.0789 -0.19 0.2 0.209 0.57 0.0 0.0351373056994819 0.072387511116458 0.2661 0.4379 3001169 BCB02_000205 COc1ccc(NN2C3C(C=CC2C(O)C4=CC[C@H](CC4)C(=C)C)C(=O)N(C5CCCCC5)C3=O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 M14 compound treatment -0.034 -0.0129 -0.03 0.0 0.00894 0.02 -0.131 -0.0958626943005181 -0.197489867569291 -0.1173 -0.5828 3092781 BCB02_000206 CCOC(=O)C1=CCC(N(C1)S(=O)(=O)c2ccc(cc2)[N+](=O)[O-])c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 M15 compound treatment -0.105 -0.0839 -0.2 -0.095 -0.0861 -0.24 -0.214 -0.178862694300518 -0.368480878492323 -0.4632 -0.9645 3001170 BCB02_000207 COc1ccc(NN2C3C(C=CC2C(O)c4ccco4)C(=O)N(C5CCCCC5)C3=O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 M16 mock treatment -0.125 -0.104 -0.24 0.185 0.194 0.53 -0.161 -0.125862694300518 -0.259293847420989 0.0169 0.0263 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 M17 mock treatment -0.138 -0.117 -0.27 0.065 0.0739 0.2 -0.027 0.0081373056994819 0.0167639292499296 -0.0318 -0.0928 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 M18 mock treatment -0.294 -0.273 -0.64 -0.073 -0.0641 -0.18 7.727 7.76213730569948 3.9385946217146 1.8017 0.4511 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 M19 mock treatment 0.158 0.179 0.42 0.0 0.00894 0.02 -0.229 -0.193862694300518 -0.399382868418172 0.0269 0.0463 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 M20 mock treatment -0.333 -0.312 -0.73 0.333 0.342 0.94 0.364 0.399137305699482 0.82227579998373 0.5936 0.4099 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 M21 mock treatment 0.167 0.188 0.44 -0.091 -0.0821 -0.23 -0.159 -0.123862694300518 -0.255173582097543 -0.022 -0.0394 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 M22 mock treatment 0.15 0.171 0.4 0.023 0.0319 0.09 0.0 0.0351373056994819 0.072387511116458 0.3249 0.7766 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 M23 mock treatment -0.437 -0.416 -0.98 -0.042 -0.0331 -0.09 -0.062 -0.0268626943005181 -0.055340713910385 -0.6492 -0.6597 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 M24 mock treatment 0.222 0.243 0.57 0.524 0.533 1.46 -0.1 -0.0648626943005181 -0.133625755055869 1.0985 0.6962 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 N01 compound treatment 0.625 0.646 1.52 0.2 0.209 0.57 -0.029 0.0061373056994819 0.0126436639264831 1.2163 0.7486 3092782 BCB02_000208 CC(C)OC(=O)/C=C/1\C[C@H](O[C@H](O1)c2ccc(cc2)C(F)(F)F)c3ccc(cc3)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 N02 compound treatment 0.214 0.235 0.55 0.375 0.384 1.05 0.095 0.130137305699482 0.268100113980169 1.0832 0.8872 3092783 BCB02_000209 CCC[C@@H]1[C@@H](Sc2ccccc2)[C@H]([C@@H](N1S(=O)(=O)c3ccc(C)cc3)c4ccc(C)cc4)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 N03 compound treatment 0.031 0.0521 0.12 0.125 0.134 0.37 0.053 0.0881373056994819 0.181574542187792 0.3881 0.9061 3001171 BCB02_000210 CC(C)OC(=O)/C=C\1/C[C@H](O[C@H](O1)c2ccc([Ac])cc2)c3ccc([Ac])cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 N04 compound treatment -0.2 -0.179 -0.42 -0.048 -0.0391 -0.11 -0.197 -0.161862694300518 -0.333458623243027 -0.4974 -0.9085 3092784 BCB02_000211 CCS[C@@H]1[C@@H](CC)N([C@H]([C@@H]1C(=O)O)c2ccc(C)cc2)S(=O)(=O)c3ccc(C)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 N05 compound treatment -0.436 -0.415 -0.98 -0.053 -0.0441 -0.12 -0.167 -0.131862694300518 -0.271654643391329 -0.7902 -0.7745 3001172 BCB02_000212 CC(C)OC(=O)/C=C/1\C[C@H](O[C@H](O1)c2ccc([Ac])cc2)c3ccc([Ac])cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 N06 compound treatment 0.091 0.112 0.26 -0.208 -0.199 -0.55 0.278 0.313137305699482 0.645104391075528 0.2089 0.2358 3092785 BCB02_000213 CCOC1=C2C(N(CC2C3C(C1)C(=O)N(C3=O)c4ccccc4)S(=O)(=O)c5ccc(C)cc5)c6ccc(C)cc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 N07 compound treatment -0.142 -0.121 -0.28 0.095 0.104 0.29 0.417 0.452137305699482 0.931462831055063 0.5385 0.5306 3092786 BCB02_000214 CC(C)OC(=O)/C=C/1\C[C@H](O[C@H](O1)c2cccc(c2)C(F)(F)F)c3cccc(c3)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 N08 compound treatment -0.062 -0.0409 -0.1 0.762 0.771 2.12 0.5 0.535137305699482 1.1024538419781 1.804 0.7548 3001173 BCB02_000215 CCOC1=C2C(N(CC2n3n(C1)c(=O)n(c4ccccc4)c3=O)S(=O)(=O)c5ccc(C)cc5)c6ccc(C)cc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 N09 compound treatment 0.0 0.0211 0.05 0.043 0.0519 0.14 -0.04 -0.0048626943005181 -0.010017795352473 0.1053 0.6952 3092787 BCB02_000216 CC(C)OC(=O)/C=C\1/C[C@H](O[C@H](O1)c2cccc(c2)C(F)(F)F)c3cccc(c3)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 N10 compound treatment 0.143 0.164 0.39 0.045 0.0539 0.15 0.0 0.0351373056994819 0.072387511116458 0.3503 0.8343 3001174 BCB02_000217 Cc1ccc(cc1)C2C3C(CN2S(=O)(=O)c4ccc(C)cc4)C5C(CC3=O)C(=O)N(C5=O)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 N11 compound treatment -0.071 -0.0499 -0.12 -0.167 -0.158 -0.43 -0.278 -0.242862694300518 -0.500329368842612 -0.6074 -0.9027 3092788 BCB02_000218 CC(C)OC(=O)/C=C/1\C[C@H](O[C@H](O1)c2ccccc2C(F)(F)F)c3ccccc3C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 N12 compound treatment 0.444 0.465 1.09 0.048 0.0569 0.16 0.038 0.0731373056994819 0.150672552261942 0.809 0.7253 3092789 BCB02_000219 CCN1C(=O)C2CC(=O)C3C(N(CC3C2C1=O)S(=O)(=O)c4ccc(C)cc4)c5ccc(C)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 N13 compound treatment -0.115 -0.0939 -0.22 -0.067 -0.0581 -0.16 -0.121 -0.0858626943005181 -0.176888540952058 -0.3217 -0.9905 3001175 BCB02_000220 CON(C)C(=O)/C=C/1\C[C@H](O[C@H](O1)c2cccc(Cl)c2)c3cccc(Cl)c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 N14 compound treatment 0.15 0.171 0.4 0.059 0.0679 0.19 -0.189 -0.153862694300518 -0.316977561949241 0.1572 0.2883 3092790 BCB02_000221 CC[C@@H]1[C@@H]2[C@H]([C@@H](N1S(=O)(=O)c3ccc(C)cc3)c4ccc(C)cc4)C(=O)CC5C2C(=O)N(CC)C5=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 N15 compound treatment 0.034 0.0551 0.13 0.176 0.185 0.51 -0.08 -0.0448626943005181 -0.0924231018214039 0.3149 0.5913 3001176 BCB02_000222 CC(C)OC(=O)CC(=O)CC(O)c1ccc(cc1)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 N16 mock treatment -0.314 -0.293 -0.69 -0.227 -0.218 -0.6 -0.151 -0.115862694300518 -0.238692520803756 -0.8815 -0.9341 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 N17 mock treatment -0.692 -0.671 -1.58 0.0 0.00894 0.02 -0.364 -0.328862694300518 -0.677500777750814 -1.2882 -0.7499 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 N18 mock treatment -0.474 -0.453 -1.07 -0.043 -0.0341 -0.09 1.536 1.57113730569948 2.57923252134568 0.82 0.2937 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 N19 mock treatment -0.241 -0.22 -0.52 0.1 0.109 0.3 0.136 0.171137305699482 0.352565553110823 0.0777 0.112 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 N20 mock treatment 0.063 0.0841 0.2 0.095 0.104 0.29 -0.194 -0.158862694300518 -0.327278225257857 0.0902 0.1889 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 N21 mock treatment -0.062 -0.0409 -0.1 -0.043 -0.0341 -0.09 -0.042 -0.00686269430051811 -0.0141380606759195 -0.1177 -0.8724 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 N22 mock treatment 0.067 0.0881 0.21 0.182 0.191 0.52 -0.056 -0.0208626943005181 -0.0429799179400454 0.3978 0.7031 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 N23 mock treatment -0.067 -0.0459 -0.11 -0.027 -0.0181 -0.05 -0.053 -0.0178626943005181 -0.0367995199548755 -0.1122 -0.9023 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 N24 mock treatment 0.263 0.284 0.67 -0.05 -0.0411 -0.11 0.158 0.193137305699482 0.397888471668735 0.5505 0.7004 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 O01 compound treatment 0.13 0.151 0.36 0.353 0.362 0.99 0.0 0.0351373056994819 0.072387511116458 0.8212 0.7757 3092791 BCB02_000223 OC(C1C=CC2C(N1Nc3ccccc3F)C(=O)N(C2=O)c4ccccc4)c5ccc(Br)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 O02 compound treatment -0.077 -0.0559 -0.13 0.0 0.00894 0.02 0.15 0.185137305699482 0.381407410374949 0.1585 0.3921 3001177 BCB02_000224 CCOC(=O)C1=CCC(N(C1)S(=O)(=O)c2ccc(C)cc2)c3ccco3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 O03 compound treatment -0.226 -0.205 -0.48 0.105 0.114 0.31 0.042 0.0771373056994819 0.158913082908836 -0.0058 -0.0097 3092792 BCB02_000225 COc1ccc(NN2C3C(C=CC2C(O)c4ccc(OC)c(OCc5ccccc5)c4)C(=O)N(C6CCCCC6)C3=O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 O04 compound treatment 0.852 0.873 2.05 -0.071 -0.0621 -0.17 0.538 0.573137305699482 1.18073888312358 1.7691 0.7448 3001178 BCB02_000226 CCOC(=O)C1=CC[C@H](N([C@@H]1C#N)S(=O)(=O)c2ccc(C)cc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 O05 compound treatment 0.333 0.354 0.83 0.0 0.00894 0.02 -0.089 -0.0538626943005181 -0.110964295776913 0.4311 0.5127 3092860 BCB02_000227 COc1ccc(NN2C3C(C=CC2C(O)c4ccccn4)C(=O)N(C5CCCCC5)C3=O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 O06 compound treatment 0.0 0.0211 0.05 0.042 0.0509 0.14 -0.25 -0.214862694300518 -0.442645654314361 -0.1461 -0.3128 3001179 BCB02_000228 CCOC(=O)C1=CCC(N(C1)S(=O)(=O)CC[Si](C)(C)C)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 O07 compound treatment -0.067 -0.0459 -0.11 -0.16 -0.151 -0.42 0.719 0.754137305699482 1.55362289489549 0.595 0.3692 3092861 BCB02_000229 CCOc1cc(ccc1O)C(O)C2C=CC3C(N2Nc4ccc(OC)cc4)C(=O)N(C5CCCCC5)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 O08 compound treatment -0.211 -0.19 -0.45 0.143 0.152 0.42 -0.068 -0.0328626943005181 -0.0677015098807247 -0.0559 -0.0909 3001245 BCB02_000230 CCOC(=O)C1=CCC(N(C1)S(=O)(=O)c2ccc(C)cc2)c3cccn3C(=O)OC(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 O09 compound treatment 0.471 0.492 1.16 0.192 0.201 0.55 0.1 0.135137305699482 0.278400777288785 1.1479 0.8746 3092862 BCB02_000231 COc1ccc(NN2C3C(C=CC2C(O)c4cc(cc(c4)C(F)(F)F)C(F)(F)F)C(=O)N(C5CCCCC5)C3=O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 O10 compound treatment 0.0 0.0211 0.05 0.0 0.00894 0.02 0.222 0.257137305699482 0.529736962019025 0.3487 0.6547 3001246 BCB02_000232 CCOC(=O)C1=CCC(N(C1)S(=O)(=O)c2ccc(C)cc2)c3ccc(C#N)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 O11 compound treatment 0.353 0.374 0.88 0.057 0.0659 0.18 0.263 0.298137305699482 0.614202401149679 0.9673 0.8888 3092863 BCB02_000233 Cc1ccc(NN2C3C(C=CC2C(O)c4c(F)cccc4Cl)C(=O)N(C5CCCCC5)C3=O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 O12 compound treatment -0.095 -0.0739 -0.17 0.051 0.0599 0.16 0.2 0.235137305699482 0.484414043461113 0.2744 0.5078 3001247 BCB02_000234 CCOC(=O)C1=CCC(NC1)c2cc3ccccc3[nH]2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 O13 compound treatment -0.24 -0.219 -0.51 0.0 0.00894 0.02 0.158 0.193137305699482 0.397888471668735 -0.0534 -0.082 3092864 BCB02_000235 OC(C1C=CC2C(N1Nc3ccccc3F)C(=O)N(C2=O)c4ccccc4)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 O14 compound treatment -0.091 -0.0699 -0.16 0.105 0.114 0.31 0.0 0.0351373056994819 0.072387511116458 0.1276 0.3536 3001248 BCB02_000236 CCOC(=O)C1=CCC(N(C1)S(=O)(=O)c2ccccc2[N+](=O)[O-])c3cc4ccccc4[nH]3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 O15 compound treatment 0.0 0.0211 0.05 0.25 0.259 0.71 -0.125 -0.0898626943005181 -0.185129071598951 0.3326 0.4513 3092865 BCB02_000237 CCC(CC)C(O)C1C=CC2C(N1Nc3ccccc3F)C(=O)N(C2=O)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 O16 mock treatment -0.31 -0.289 -0.68 0.071 0.0799 0.22 0.0 0.0351373056994819 0.072387511116458 -0.2237 -0.3117 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 O17 mock treatment 0.0 0.0211 0.05 0.269 0.278 0.76 -0.23 -0.194862694300518 -0.401443001079895 0.2378 0.2752 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 O18 mock treatment -0.212 -0.191 -0.45 0.033 0.0419 0.12 0.182 0.217137305699482 0.447331655550094 0.0656 0.1018 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 O19 mock treatment 0.071 0.0921 0.22 -0.161 -0.152 -0.42 0.87 0.905137305699482 1.86470292681571 0.9605 0.4994 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 O20 mock treatment 0.0 0.0211 0.05 0.0 0.00894 0.02 -0.333 -0.297862694300518 -0.613636665237392 -0.3114 -0.5054 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 O21 mock treatment 0.222 0.243 0.57 -0.107 -0.0981 -0.27 -0.056 -0.0208626943005181 -0.0429799179400454 0.1498 0.2364 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 O22 mock treatment 0.0 0.0211 0.05 -0.156 -0.147 -0.4 0.053 0.0881373056994819 0.181574542187792 -0.0998 -0.2238 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 O23 mock treatment 0.176 0.197 0.46 0.12 0.129 0.35 0.105 0.140137305699482 0.288701440597402 0.639 0.9814 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 O24 mock treatment -0.105 -0.0839 -0.2 -0.226 -0.217 -0.6 0.045 0.0801373056994819 0.165093480894005 -0.363 -0.5588 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 P01 compound treatment 0.32 0.341 0.8 0.65 0.659 1.81 0.217 0.252137305699482 0.519436298710409 1.8086 0.8833 3001249 BCB02_000238 CC(C)OC(=O)CC(=O)CC(O)c1cccc(c1)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 P02 compound treatment -0.103 -0.0819 -0.19 -0.061 -0.0521 -0.14 -0.034 0.00113730569948189 0.00234300061786669 -0.1924 -0.8021 3092866 BCB02_000239 CC[C@@H]1[C@H]2[C@@H]([C@@H](N1S(=O)(=O)c3ccc(C)cc3)c4ccc(C)cc4)C(=O)CC5C2C(=O)N(CC)C5=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 P03 compound treatment -0.08 -0.0589 -0.14 0.643 0.652 1.79 -0.19 -0.154862694300518 -0.319037694610964 0.7701 0.422 3001250 BCB02_000240 CC(C)OC(=O)CC(=O)CC(O)c1cccc(C#N)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 P04 compound treatment -0.269 -0.248 -0.58 0.083 0.0919 0.25 0.128 0.163137305699482 0.336084491817037 0.0032 0.0045 3092867 BCB02_000241 CCOC(=O)C1=CC[C@H](N([C@H]1CC)S(=O)(=O)c2ccc(C)cc2)c3ccc(OC)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 P05 compound treatment 0.036 0.0571 0.13 -0.024 -0.0151 -0.04 -0.254 -0.218862694300518 -0.450886184961254 -0.2066 -0.4375 3001251 BCB02_000242 CC(C)OC(=O)CC(=O)CC(O)c1ccc(C#N)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 P06 compound treatment -0.115 -0.0939 -0.22 0.207 0.216 0.59 0.19 0.225137305699482 0.46381271684388 0.4828 0.6152 3092868 BCB02_000243 CCOC(=O)C1=CC[C@H](N(C1)S(=O)(=O)c2ccc(C)cc2)c3ccccc3Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 P07 compound treatment 0.19 0.211 0.5 -0.146 -0.137 -0.38 -0.265 -0.229862694300518 -0.47354764424021 -0.2041 -0.2607 3001252 BCB02_000244 COC(=O)C1=CCC(CC1)(C=C)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 P08 compound treatment 0.389 0.41 0.96 0.071 0.0799 0.22 0.0 0.0351373056994819 0.072387511116458 0.7256 0.7314 3092869 BCB02_000245 CCOC(=O)C1=CC[C@H](N(C1)S(=O)(=O)c2ccc(C)cc2)c3cccc(Cl)c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 P09 compound treatment 0.118 0.139 0.33 0.171 0.18 0.49 0.25 0.285137305699482 0.587420676547277 0.8136 0.9747 3001253 BCB02_000246 COC(=O)/C=C(/CC(O)c1cccc(Cl)c1)\OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 P10 compound treatment -0.048 -0.0269 -0.06 0.024 0.0329 0.09 -0.143 -0.107862694300518 -0.22221145950997 -0.1125 -0.4536 3092870 BCB02_000247 CCOC(=O)C1=CC[C@H](N(C1)S(=O)(=O)c2ccc(C)cc2)c3ccccc3C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 P11 compound treatment 0.0 0.0211 0.05 0.161 0.17 0.47 0.077 0.112137305699482 0.23101772606915 0.4317 0.8248 3001254 BCB02_000248 OC(C/C(=C/C(=O)OCCF)/OCCF)c1cccc(Cl)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 P12 compound treatment 0.208 0.229 0.54 0.111 0.12 0.33 0.174 0.209137305699482 0.430850594256308 0.7502 0.9811 3092871 BCB02_000249 CCOC(=O)C1=CC[C@H](N([C@H]1c2cccc(Br)c2)S(=O)(=O)c3ccc(C)cc3)c4ccc(OCC=C)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 P13 compound treatment 0.048 0.0691 0.16 0.3 0.309 0.85 0.583 0.618137305699482 1.27344485290113 1.3192 0.8571 3001255 BCB02_000250 CCO/C(=C\C(=O)OC)/CC(O)c1cccc(Cl)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 P14 compound treatment -0.185 -0.164 -0.39 0.897 0.906 2.49 1.36 1.39513730569948 2.45301549179344 2.6309 0.7482 3092774 BCB02_000251 CC[C@@H]1C(Sc2ccccc2)C([C@@H](N1S(=O)(=O)c3ccc(C)cc3)c4ccc(C)cc4)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 P15 compound treatment -0.519 -0.498 -1.17 0.258 0.267 0.73 0.167 0.202137305699482 0.416429665624245 -0.0123 -0.0085 3092872 BCB02_000252 FCCOC(=O)C1=CCC(O1)c2cccc(Cl)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 P16 mock treatment 0.455 0.476 1.12 0.188 0.197 0.54 -0.413 -0.377862694300518 -0.778447278175254 0.5097 0.3473 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 P17 mock treatment -0.2 -0.179 -0.42 0.241 0.25 0.69 0.255 0.290137305699482 0.597721339855893 0.4986 0.4972 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 P18 mock treatment 0.259 0.28 0.66 0.154 0.163 0.45 -0.091 -0.0558626943005181 -0.11508456110036 0.5725 0.7112 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 P19 mock treatment -0.091 -0.0699 -0.16 -0.148 -0.139 -0.38 -0.293 -0.257862694300518 -0.531231358768461 -0.6222 -0.9222 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 P20 mock treatment -0.048 -0.0269 -0.06 0.296 0.305 0.84 -0.074 -0.0388626943005181 -0.0800623058510643 0.401 0.4751 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 P21 mock treatment -0.056 -0.0349 -0.08 -0.061 -0.0521 -0.14 0.204 0.239137305699482 0.492654574108006 0.1545 0.2973 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 P22 mock treatment -0.056 -0.0349 -0.08 0.024 0.0329 0.09 -0.077 -0.0418626943005181 -0.0862427038362341 -0.0449 -0.3003 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 P23 mock treatment 0.0 0.0211 0.05 0.481 0.49 1.35 0.2 0.235137305699482 0.484414043461113 1.0856 0.7583 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2088 P24 mock treatment 0.0 0.0211 0.05 0.038 0.0469 0.13 0.296 0.331137305699482 0.682186778986547 0.497 0.714 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 A01 compound treatment 0.031 0.0521 0.12 0.333 0.342 0.94 0.407 0.442137305699482 0.910861504437831 1.1391 0.8667 3186889 PK04_093001 COCCCNC(=O)[C@@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 A02 compound treatment 0.129 0.15 0.35 0.211 0.22 0.6 0.048 0.0831373056994819 0.171273878879175 0.6517 0.9044 3067555 PK04_093002 OCCCOc1ccc(cc1)C2=N[C@@](CCS(=O)(=O)c3ccccc3)([C@@H](O2)c4ccccc4)C(=O)N5CCCCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 A03 compound treatment 0.235 0.256 0.6 -0.123 -0.114 -0.31 0.733 0.768137305699482 1.58246475215962 1.0806 0.6275 3186890 PK04_093003 CN(C)C(=O)[C@@]1(CC=C)N=C(O[C@H]1c2ccccc2)c3ccc(OCCCO)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 A04 compound treatment 0.55 0.571 1.34 -0.025 -0.0161 -0.04 0.238 0.273137305699482 0.562699084606597 1.0751 0.7377 3186891 PK04_093004 OCCCOc1ccc(cc1)C2=N[C@](CC=C)([C@H](O2)c3ccccc3N=[N+]=[N-])C(=O)NCC(O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 A05 compound treatment -0.433 -0.412 -0.97 -0.03 -0.0211 -0.06 -0.042 -0.00686269430051811 -0.0141380606759195 -0.601 -0.6191 3067558 PK04_093005 OCCCOc1ccc(cc1)C2=N[C@@](CC=C)([C@@H](O2)c3ccccc3N=[N+]=[N-])C(=O)N4CCOCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 A06 compound treatment -0.143 -0.122 -0.29 -0.04 -0.0311 -0.09 -0.146 -0.110862694300518 -0.22839185749514 -0.3467 -0.9211 3186892 PK04_093006 OCCCOc1ccc(cc1)C2=N[C@](CC=C)([C@H](O2)c3ccccc3N=[N+]=[N-])C(=O)N4CCOCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 A07 compound treatment 0.176 0.197 0.46 0.095 0.104 0.29 1.452 1.48713730569948 2.52104485830411 1.8881 0.7321 3067559 PK04_093007 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3CN=[N+]=[N-])([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)N5CCCCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 A08 compound treatment 1.194 1.22 2.62 0.0 0.00894 0.02 -0.136 -0.100862694300518 -0.207790530877907 1.4045 0.5352 3186893 PK04_093008 NC(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])COC(=N1)c3ccc(OCCCO)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 A09 compound treatment -0.113 -0.0919 -0.22 0.192 0.201 0.55 -0.026 0.0091373056994819 0.0188240619116529 0.2049 0.3453 3186894 PK04_093009 OCCCOc1ccc(cc1)C2=N[C@@](CCS(=O)(=O)c3ccccc3)([C@@H](O2)c4ccccc4)C(=O)NCC(O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 A10 compound treatment 0.533 0.554 1.3 0.3 0.309 0.85 0.8 0.835137305699482 1.72049364049508 2.236 0.964 3067560 PK04_093010 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)N5CCCCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 A11 compound treatment 0.467 0.488 1.15 0.091 0.0999 0.27 -0.125 -0.0898626943005181 -0.185129071598951 0.7146 0.598 3186895 PK04_093011 OCCCOc1ccc(cc1)C2=N[C@](CC=C)([C@H](O2)c3ccccc3CN=[N+]=[N-])C(=O)NCCN4CCOCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 A12 compound treatment 0.063 0.0841 0.2 -0.091 -0.0821 -0.23 0.0 0.0351373056994819 0.072387511116458 0.0259 0.0838 3186896 PK04_093012 NC(=O)[C@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@@H]1c3ccccc3)c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 A13 mock treatment -0.591 -0.57 -1.34 -0.45 -0.441 -1.21 -0.36 -0.324862694300518 -0.669260247103921 -1.8601 -0.9652 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 A14 mock treatment -0.361 -0.34 -0.8 -0.15 -0.141 -0.39 -0.244 -0.208862694300518 -0.430284858344021 -0.9338 -0.9459 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 A15 compound treatment 0.278 0.299 0.7 0.294 0.303 0.83 0.148 0.183137305699482 0.377287145051503 1.1047 0.9577 3067562 PK04_093013 CN(C)C(=O)[C@@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 A16 compound treatment -0.213 -0.192 -0.45 0.4 0.409 1.12 -0.187 -0.151862694300518 -0.312857296625794 0.2075 0.1659 3186897 PK04_093014 OCCCOc1ccc(cc1)C2=N[C@](CC=C)([C@H](O2)c3ccccc3CN=[N+]=[N-])C(=O)N4CCCCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 A17 compound treatment -0.058 -0.0369 -0.09 0.0 0.00894 0.02 -0.254 -0.218862694300518 -0.450886184961254 -0.2962 -0.6442 3067564 PK04_093015 NC(=O)[C@]1(CC=C)N=C(O[C@@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 A18 compound treatment -0.174 -0.153 -0.36 0.091 0.0999 0.27 -0.028 0.0071373056994819 0.0147037965882063 -0.0406 -0.0897 3186898 PK04_093016 OCCCOc1ccc(cc1)C2=N[C@](CC=C)([C@H](O2)c3ccccc3N=[N+]=[N-])C(=O)N4CCCCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 A19 compound treatment 0.0 0.0211 0.05 0.3 0.309 0.85 0.103 0.138137305699482 0.284581175273955 0.6831 0.7618 3186899 PK04_093017 COCCCNC(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 A20 compound treatment 0.053 0.0741 0.17 0.143 0.152 0.42 -0.042 -0.00686269430051811 -0.0141380606759195 0.3335 0.7368 3067604 PK04_093018 COCCCNC(=O)[C@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 A21 compound treatment 0.125 0.146 0.34 0.04 0.0489 0.13 0.244 0.279137305699482 0.575059880576937 0.6081 0.8899 3186900 PK04_093019 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3CN=[N+]=[N-])([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCc5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 A22 compound treatment 0.313 0.334 0.79 0.043 0.0519 0.14 0.176 0.211137305699482 0.434970859579754 0.7873 0.8656 3067607 PK04_093020 OCCCOc1ccc(cc1)C2=N[C@@](CCS(=O)(=O)c3ccccc3)([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)N5CCOCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 A23 compound treatment 0.0 0.0211 0.05 0.238 0.247 0.68 0.857 0.892137305699482 1.8379212022133 1.4816 0.756 3186901 PK04_093021 NC(=O)[C@@]1(CC=C)N=C(O[C@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 A24 compound treatment 1.0 1.02 2.4 0.05 0.0589 0.16 0.368 0.403137305699482 0.830516330630623 1.9599 0.7695 3186902 PK04_093022 NC(=O)[C@@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 B01 compound treatment -0.208 -0.187 -0.44 0.0 0.00894 0.02 -0.25 -0.214862694300518 -0.442645654314361 -0.4952 -0.7931 3067612 PK04_093023 COC(=O)[C@@]1(CC=C)N=C(O[C@H]1c2ccccc2)c3ccc(OCCCO)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 B02 compound treatment 0.375 0.396 0.93 0.111 0.12 0.33 -0.132 -0.0968626943005181 -0.199550000231014 0.6131 0.608 3186903 PK04_093024 NC(=O)[C@@]1(Cc2ccccc2)N=C(O[C@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 B03 compound treatment 0.154 0.175 0.41 0.278 0.287 0.79 -0.053 -0.0178626943005181 -0.0367995199548755 0.6718 0.7545 3067614 PK04_093025 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3CN=[N+]=[N-])([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 B04 compound treatment 0.0 0.0211 0.05 0.043 0.0519 0.14 -0.213 -0.177862694300518 -0.366420745830599 -0.1005 -0.2535 3186904 PK04_093026 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)([C@H](O2)c4ccccc4)C(=O)NCCN5CCOCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 B05 compound treatment -0.512 -0.491 -1.15 0.278 0.287 0.79 0.143 0.178137305699482 0.366986481742886 4.0E-4 3.0E-4 3186905 PK04_093027 COC(=O)[C@]1(CC=C)N=C(O[C@@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 B06 compound treatment -0.349 -0.328 -0.77 0.0 0.00894 0.02 0.212 0.247137305699482 0.509135635401792 -0.1372 -0.1484 3068180 PK04_093028 COCCCNC(=O)[C@@]1(CCC(=O)OC(C)(C)C)N=C(O[C@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 B07 compound treatment 0.267 0.288 0.68 0.25 0.259 0.71 2.036 2.07113730569948 2.86468108571875 2.456 0.811 3186906 PK04_093029 COC(=O)[C@H]1N=C(O[C@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 B08 compound treatment 0.267 0.288 0.68 0.083 0.0919 0.25 0.25 0.285137305699482 0.587420676547277 0.8763 0.9405 3186992 PK04_093030 COCCCNC(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 B09 compound treatment -0.118 -0.0969 -0.23 -0.172 -0.163 -0.45 0.0 0.0351373056994819 0.072387511116458 -0.3485 -0.6861 3068181 PK04_093031 COC(=O)[C@@]1(CC=C)N=C(O[C@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 B10 compound treatment 0.5 0.521 1.23 0.043 0.0519 0.14 0.278 0.313137305699482 0.645104391075528 1.1626 0.8349 3186993 PK04_093032 OCCCOc1ccc(cc1)C2=N[C@@](CC=C)([C@@H](O2)c3ccccc3N=[N+]=[N-])C(=O)N4CCCCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 B11 compound treatment -0.067 -0.0459 -0.11 -0.053 -0.0441 -0.12 -0.056 -0.0208626943005181 -0.0429799179400454 -0.157 -0.9359 3068182 PK04_093033 COC(=O)[C@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 B12 compound treatment 0.0 0.0211 0.05 0.238 0.247 0.68 0.381 0.416137305699482 0.857298055233026 0.9154 0.8364 3186994 PK04_093034 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)N5CCCCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 B13 mock treatment -0.462 -0.441 -1.04 0.067 0.0759 0.21 -0.286 -0.250862694300518 -0.516810430136398 -0.7767 -0.6597 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 B14 mock treatment -0.227 -0.206 -0.48 0.125 0.134 0.37 -0.167 -0.131862694300518 -0.271654643391329 -0.224 -0.3362 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 B15 compound treatment -0.036 -0.0149 -0.04 0.0 0.00894 0.02 -0.171 -0.135862694300518 -0.279895174038222 -0.1676 -0.592 3068183 PK04_093035 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])(CO2)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 B16 compound treatment -0.194 -0.173 -0.41 0.1 0.109 0.3 -0.173 -0.137862694300518 -0.284015439361668 -0.226 -0.39 3186995 PK04_093036 NC(=O)[C@]1(Cc2ccccc2)N=C(O[C@@H]1c3ccccc3)c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 B17 compound treatment -0.45 -0.429 -1.01 -0.381 -0.372 -1.02 -0.1 -0.0648626943005181 -0.133625755055869 -1.2499 -0.8664 3186996 PK04_093037 COC(=O)[C@]1(Cc2ccccc2)N=C(O[C@@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 B18 compound treatment 0.375 0.396 0.93 0.286 0.295 0.81 0.282 0.317137305699482 0.653344921722421 1.3831 0.99 3068184 PK04_093038 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCC(O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 B19 compound treatment 0.2 0.221 0.52 -0.273 -0.264 -0.73 -0.278 -0.242862694300518 -0.500329368842612 -0.4074 -0.3981 3186997 PK04_093039 COC(=O)[C@@]1(CCC(=O)OC(C)(C)C)N=C(O[C@H]1c2ccccc2)c3ccc(OCCCO)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 B20 compound treatment 0.333 0.354 0.83 -0.208 -0.199 -0.55 0.36 0.395137305699482 0.814035269336837 0.6352 0.4936 3186998 PK04_093040 CC(C)(C)OC(=O)CC[C@]1(N=C(O[C@@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)NCc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 B21 compound treatment 0.222 0.243 0.57 0.179 0.188 0.52 -0.062 -0.0268626943005181 -0.055340713910385 0.5964 0.772 3068185 PK04_093041 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3N=[N+]=[N-])([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 B22 compound treatment 0.357 0.378 0.89 0.042 0.0509 0.14 0.647 0.682137305699482 1.40529334325142 1.4057 0.8422 3186999 PK04_093042 CN(C)C(=O)[C@@]1(CC=C)COC(=N1)c2ccc(OCCCO)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 B23 compound treatment -0.071 -0.0499 -0.12 -0.048 -0.0391 -0.11 -0.4 -0.364862694300518 -0.751665553572852 -0.5637 -0.7337 3068186 PK04_093043 OCCCOc1ccc(cc1)C2=N[C@@](CC=C)([C@@H](O2)c3ccccc3)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 B24 compound treatment 0.294 0.315 0.74 0.079 0.0879 0.24 0.192 0.227137305699482 0.467932982167327 0.8377 0.9212 3187000 PK04_093044 CC(C)(C)OC(=O)CC[C@@]1(N=C(O[C@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)NCc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 C01 compound treatment 0.0 0.0211 0.05 0.316 0.325 0.89 0.389 0.424137305699482 0.873779116526812 1.0487 0.8387 3187001 PK04_093045 CN(C)C(=O)[C@@]1(Cc2ccccc2)N=C(O[C@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 C02 compound treatment -0.048 -0.0269 -0.06 0.389 0.398 1.09 0.333 0.368137305699482 0.758411687470308 1.0327 0.7751 3068187 PK04_093046 CN(C)C(=O)[C@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@@H]1c3ccccc3)c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 C03 compound treatment -0.125 -0.104 -0.24 0.316 0.325 0.89 0.375 0.410137305699482 0.844937259262686 0.8622 0.6879 3187002 PK04_093047 COCCCNC(=O)[C@]1(CCC(=O)OC(C)(C)C)N=C(O[C@@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 C04 compound treatment -0.147 -0.126 -0.3 -0.032 -0.0231 -0.06 0.192 0.227137305699482 0.467932982167327 0.0626 0.1123 3068188 PK04_093048 NC(=O)[C@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@@H]1c3ccccc3)c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 C05 compound treatment 0.2 0.221 0.52 0.16 0.169 0.46 0.167 0.202137305699482 0.416429665624245 0.8088 0.9959 3187003 PK04_093049 NC(=O)[C@@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 C06 compound treatment -0.378 -0.357 -0.84 0.103 0.112 0.31 0.476 0.511137305699482 1.05301065809674 0.3008 0.2178 3187004 PK04_093050 CN(C)C(=O)[C@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 C07 compound treatment 0.2 0.221 0.52 0.208 0.217 0.6 0.32 0.355137305699482 0.731629962867906 1.0669 0.9901 3068189 PK04_093051 NC(=O)[C@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 C08 compound treatment -0.056 -0.0349 -0.08 -0.12 -0.111 -0.31 0.263 0.298137305699482 0.614202401149679 0.1311 0.1897 3187005 PK04_093052 OCCCOc1ccc(cc1)C2=N[C@@](CCS(=O)(=O)c3ccccc3)([C@@H](O2)c4ccccc4)C(=O)NCCN5CCOCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 C09 compound treatment 0.316 0.337 0.79 0.286 0.295 0.81 -0.278 -0.242862694300518 -0.500329368842612 0.6369 0.5139 3187006 PK04_093053 CC(C)(C)OC(=O)CC[C@@]1(N=C(O[C@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)NCCN4CCOCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 C10 compound treatment 0.333 0.354 0.83 0.2 0.209 0.57 0.2 0.235137305699482 0.484414043461113 1.0921 0.9736 3068190 PK04_093054 CN(C)C(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@H]1c3ccccc3)c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 C11 mock treatment -0.375 -0.354 -0.83 -0.037 -0.0281 -0.08 -0.286 -0.250862694300518 -0.516810430136398 -0.8235 -0.8379 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 C12 mock treatment -0.316 -0.295 -0.69 -0.414 -0.405 -1.11 -0.2 -0.164862694300518 -0.339639021228197 -1.2392 -0.9147 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 C13 compound treatment -0.136 -0.115 -0.27 0.111 0.12 0.33 0.105 0.140137305699482 0.288701440597402 0.2009 0.3903 3187007 PK04_093055 COC(=O)[C@]1(Cc2ccccc2)N=C(O[C@@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 C14 compound treatment 0.478 0.499 1.17 0.389 0.398 1.09 0.261 0.296137305699482 0.610082135826233 1.6614 0.9679 3068191 PK04_093056 CC(C)(C)OC(=O)CC[C@]1(N=C(O[C@@H]1c2ccccc2)c3ccc(OCCCO)cc3)C(=O)N4CCCCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 C15 mock treatment -0.308 -0.287 -0.67 0.0 0.00894 0.02 -0.338 -0.302862694300518 -0.623937328546009 -0.7357 -0.8001 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 C16 mock treatment -0.6 -0.579 -1.36 0.129 0.138 0.38 0.611 0.646137305699482 1.33112856742938 0.2011 0.1036 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 C17 compound treatment -0.2 -0.179 -0.42 -0.556 -0.547 -1.5 0.025 0.0601373056994819 0.12389082765954 -1.0393 -0.6637 3187008 PK04_093057 COC(=O)[C@@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 C18 compound treatment 0.083 0.104 0.24 0.077 0.0859 0.24 0.211 0.246137305699482 0.507075502740069 0.5705 0.9343 3068193 PK04_093058 COCCCNC(=O)[C@@]1(CC=C)N=C(O[C@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 C19 compound treatment -0.133 -0.112 -0.26 0.042 0.0509 0.14 0.818 0.853137305699482 1.7575760284061 0.9436 0.5293 3187009 PK04_093059 COC(=O)[C@@]1(Cc2ccccc2)N=C(O[C@H]1c3ccccc3)c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 C20 compound treatment 0.125 0.146 0.34 0.296 0.305 0.84 0.12 0.155137305699482 0.319603430523251 0.8667 0.9025 3187010 PK04_093060 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCCN5CCOCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 C21 compound treatment -0.249 -0.228 -0.54 0.04 0.0489 0.13 0.111 0.146137305699482 0.301062236567742 -0.058 -0.0922 3068197 PK04_093061 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3N=[N+]=[N-])([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 C22 compound treatment 0.438 0.459 1.08 -0.034 -0.0251 -0.07 0.474 0.509137305699482 1.04889039277329 1.1894 0.7892 3187011 PK04_093062 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3)([C@@H](O2)c4ccccc4)C(=O)NCC(O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 C23 compound treatment -0.533 -0.512 -1.2 -0.185 -0.176 -0.48 -0.783 -0.747862694300518 -1.54069636301287 -1.8641 -0.9254 3068199 PK04_093063 COC(=O)[C@@]1(CCC(=O)OC(C)(C)C)COC(=N1)c2ccc(OCCCO)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 C24 compound treatment 0.263 0.284 0.67 0.111 0.12 0.33 0.261 0.296137305699482 0.610082135826233 0.9284 0.964 3187012 PK04_093064 OCCCOc1ccc(cc1)C2=N[C@](CC=C)(CO2)C(=O)N3CCCCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 D01 compound treatment -0.059 -0.0379 -0.09 0.429 0.438 1.2 0.292 0.327137305699482 0.673946248339654 1.0324 0.747 3187091 PK04_093065 OCCCOc1ccc(cc1)C2=N[C@](CC=C)([C@H](O2)c3ccccc3CN=[N+]=[N-])C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 D02 compound treatment 0.12 0.141 0.33 0.2 0.209 0.57 0.385 0.420137305699482 0.865538585879919 1.0229 0.9381 3068202 PK04_093066 CN(C)C(=O)[C@]1(CCC(=O)OC(C)(C)C)N=C(O[C@@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 D03 compound treatment 0.12 0.141 0.33 0.045 0.0539 0.15 0.065 0.100137305699482 0.206296134128471 0.3963 0.9482 3187092 PK04_093067 OCCCOc1ccc(cc1)C2=N[C@@](CCS(=O)(=O)c3ccccc3)([C@@H](O2)c4ccccc4)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 D04 compound treatment 0.25 0.271 0.64 0.4 0.409 1.12 0.308 0.343137305699482 0.706908370927226 1.4251 0.9676 3187093 PK04_093068 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3)([C@@H](O2)c4ccccc4)C(=O)NCc5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 D05 compound treatment 0.036 0.0571 0.13 -0.148 -0.139 -0.38 0.025 0.0601373056994819 0.12389082765954 -0.0715 -0.1688 3068220 PK04_093069 COC(=O)[C@@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 D06 compound treatment 0.234 0.255 0.6 0.31 0.319 0.88 0.435 0.470137305699482 0.968545218966082 1.4117 0.9821 3187094 PK04_093070 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCC(O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 D07 compound treatment 0.125 0.146 0.34 0.259 0.268 0.74 -0.152 -0.116862694300518 -0.24075265346548 0.4845 0.5717 3068223 PK04_093071 COC(=O)[C@H]1COC(=N1)c2ccc(OCCCO)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 D08 compound treatment 0.15 0.171 0.4 0.31 0.319 0.88 0.24 0.275137305699482 0.566819349930044 1.0656 0.9526 3187095 PK04_093072 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)N5CCOCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 D09 compound treatment 0.118 0.139 0.33 -0.032 -0.0231 -0.06 0.038 0.0731373056994819 0.150672552261942 0.2394 0.6543 3068225 PK04_093073 COC(=O)[C@@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@H]1c3ccccc3)c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 D10 compound treatment 0.238 0.259 0.61 0.465 0.474 1.3 0.417 0.452137305699482 0.931462831055063 1.6416 0.9582 3187096 PK04_093074 CC(C)(C)OC(=O)CC[C@@]1(N=C(O[C@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)NCC(O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 D11 mock treatment -0.333 -0.312 -0.73 -0.049 -0.0401 -0.11 -0.435 -0.399862694300518 -0.823770196733166 -0.9627 -0.8684 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 D12 mock treatment -0.13 -0.109 -0.26 -0.276 -0.267 -0.73 -0.433 -0.397862694300518 -0.81964993140972 -1.0448 -0.9249 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 D13 compound treatment 0.073 0.0941 0.22 0.045 0.0539 0.15 0.111 0.146137305699482 0.301062236567742 0.3872 0.9632 3187097 PK04_093075 COC(=O)[C@@]1(CCC(=O)OC(C)(C)C)N=C(O[C@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 D14 compound treatment 0.0 0.0211 0.05 0.167 0.176 0.48 0.069 0.104137305699482 0.214536664775364 0.4317 0.8126 3068228 PK04_093076 OCCCOc1ccc(cc1)C2=N[C@@](CC=C)([C@@H](O2)c3ccccc3N=[N+]=[N-])C(=O)NCc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 D15 mock treatment -0.174 -0.153 -0.36 -0.531 -0.522 -1.43 -0.595 -0.559862694300518 -1.15339142260889 -1.7017 -0.9074 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 D16 mock treatment -0.24 -0.219 -0.51 0.129 0.138 0.38 0.095 0.130137305699482 0.268100113980169 0.0763 0.1101 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 D17 compound treatment -0.069 -0.0479 -0.11 -0.296 -0.287 -0.79 -0.875 -0.839862694300518 -1.73022856789141 -1.5194 -0.7976 3187098 PK04_093077 COC(=O)[C@@]1(Cc2ccccc2CN=[N+]=[N-])COC(=N1)c3ccc(OCCCO)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 D18 compound treatment 0.346 0.367 0.86 0.303 0.312 0.86 0.174 0.209137305699482 0.430850594256308 1.2422 0.9624 3187099 PK04_093078 OCCCOc1ccc(cc1)C2=N[C@@](CC=C)([C@@H](O2)c3ccccc3N=[N+]=[N-])C(=O)NCC(O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 D19 compound treatment 0.042 0.0631 0.15 0.0 0.00894 0.02 0.038 0.0731373056994819 0.150672552261942 0.1869 0.8776 3068229 PK04_093079 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 D20 compound treatment 0.056 0.0771 0.18 -0.061 -0.0521 -0.14 0.16 0.195137305699482 0.402008736992182 0.2543 0.5484 3187100 PK04_093080 OCCCOc1ccc(cc1)C2=N[C@@](CC=C)([C@@H](O2)c3ccccc3N=[N+]=[N-])C(=O)NCCN4CCOCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 D21 compound treatment -0.278 -0.257 -0.6 -0.062 -0.0531 -0.15 -0.4 -0.364862694300518 -0.751665553572852 -0.867 -0.8889 3068232 PK04_093081 COC(=O)[C@]1(CCC(=O)OC(C)(C)C)N=C(O[C@@H]1c2ccccc2)c3ccc(OCCCO)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 D22 compound treatment 0.053 0.0741 0.17 0.225 0.234 0.64 0.073 0.108137305699482 0.222777195422257 0.6004 0.8549 3187101 PK04_093082 OCCCOc1ccc(cc1)C2=N[C@](CC=C)([C@H](O2)c3ccccc3)C(=O)NCC(O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 D23 compound treatment 0.316 0.337 0.79 0.143 0.152 0.42 0.308 0.343137305699482 0.706908370927226 1.107 0.9698 3187102 PK04_093083 COC(=O)[C@@]1(CC=C)N=C(O[C@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 D24 compound treatment 0.0 0.0211 0.05 0.034 0.0429 0.12 0.273 0.308137305699482 0.634803727766912 0.4633 0.7154 3068234 PK04_093084 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)([C@H](O2)c4ccccc4)C(=O)NCC(O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 E01 mock treatment 0.271 0.292 0.69 -0.056 -0.0471 -0.13 -0.118 -0.0828626943005181 -0.170708142966888 0.2235 0.3106 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 E02 mock treatment -0.186 -0.165 -0.39 0.0 0.00894 0.02 -0.407 -0.371862694300518 -0.766086482204915 -0.6521 -0.7591 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 E03 compound treatment 0.08 0.101 0.24 0.412 0.421 1.16 -0.128 -0.0928626943005181 -0.191309469584121 0.6947 0.5807 3187103 PK04_093085 COC(=O)[C@H]1N=C(O[C@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 E04 compound treatment 0.429 0.45 1.06 -0.12 -0.111 -0.31 -0.1 -0.0648626943005181 -0.133625755055869 0.358 0.3225 3187104 PK04_093086 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3N=[N+]=[N-])([C@@H](O2)c4ccccc4)C(=O)NCc5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 E05 compound treatment 0.121 0.142 0.33 0.063 0.0719 0.2 0.107 0.142137305699482 0.292821705920848 0.4762 0.979 3068237 PK04_093087 CC(C)(C)OC(=O)CC[C@]1(N=C(O[C@@H]1c2ccccc2)c3ccc(OCCCO)cc3)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 E06 compound treatment 0.176 0.197 0.46 0.435 0.444 1.22 0.275 0.310137305699482 0.638923993090359 1.3409 0.9228 3187105 PK04_093088 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)(CO2)C(=O)NCC(O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 E07 compound treatment 0.545 0.566 1.33 -0.13 -0.121 -0.33 -0.088 -0.0528626943005181 -0.10890416311519 0.514 0.3733 3068240 PK04_093089 COC(=O)[C@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 E08 compound treatment 0.444 0.465 1.09 0.227 0.236 0.65 0.8 0.835137305699482 1.72049364049508 1.9993 0.9345 3187106 PK04_093090 CN(C)C(=O)[C@@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 E09 mock treatment -0.333 -0.312 -0.73 0.0 0.00894 0.02 0.39 0.425137305699482 0.875839249188535 0.0963 0.0842 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 E10 mock treatment -0.15 -0.129 -0.3 -0.341 -0.332 -0.91 -0.043 -0.0078626943005181 -0.0161981933376428 -0.7112 -0.7396 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 E11 compound treatment 0.067 0.0881 0.21 -0.136 -0.127 -0.35 -0.185 -0.149862694300518 -0.308737031302348 -0.2601 -0.51 3068242 PK04_093091 COC(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])COC(=N1)c3ccc(OCCCO)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 E12 compound treatment 0.125 0.146 0.34 0.071 0.0799 0.22 0.5 0.535137305699482 1.1024538419781 0.9618 0.8182 3187107 PK04_093092 OCCCOc1ccc(cc1)C2=N[C@@](CCS(=O)(=O)c3ccccc3)([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)N5CCCCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 E13 compound treatment 0.004 0.0251 0.06 0.111 0.12 0.33 0.217 0.252137305699482 0.519436298710409 0.5243 0.8484 3068264 PK04_093093 COC(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@H]1c3ccccc3)c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 E14 compound treatment 0.561 0.582 1.37 0.25 0.259 0.71 0.0 0.0351373056994819 0.072387511116458 1.2432 0.8047 3187108 PK04_093094 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3)([C@@H](O2)c4ccccc4)C(=O)N5CCOCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 E15 compound treatment -0.154 -0.133 -0.31 0.059 0.0679 0.19 -0.356 -0.320862694300518 -0.661019716457028 -0.4543 -0.602 3187109 PK04_093095 COC(=O)[C@@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 E16 compound treatment -0.038 -0.0169 -0.04 -0.24 -0.231 -0.63 -0.08 -0.0448626943005181 -0.0924231018214039 -0.4428 -0.6889 3068267 PK04_093096 OCCCOc1ccc(cc1)C2=N[C@](CC=C)([C@H](O2)c3ccccc3N=[N+]=[N-])C(=O)NCc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 E17 mock treatment -0.064 -0.0429 -0.1 -0.241 -0.232 -0.64 -0.397 -0.361862694300518 -0.745485155587682 -0.8568 -0.8688 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 E18 mock treatment -0.059 -0.0379 -0.09 -0.2 -0.191 -0.52 -0.062 -0.0268626943005181 -0.055340713910385 -0.3865 -0.722 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 E19 compound treatment 0.359 0.38 0.89 0.15 0.159 0.44 0.027 0.0621373056994819 0.128011092982986 0.8423 0.8395 3187110 PK04_093097 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)(CO2)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 E20 compound treatment 0.316 0.337 0.79 -0.08 -0.0711 -0.2 -0.057 -0.0218626943005181 -0.0450400506017686 0.3191 0.3902 3187111 PK04_093098 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3)([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCCN5CCOCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 E21 compound treatment -0.065 -0.0439 -0.1 0.25 0.259 0.71 -0.083 -0.0478626943005181 -0.0986034998065738 0.2943 0.4055 3068269 PK04_093099 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3)([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 E22 compound treatment 0.125 0.146 0.34 -0.277 -0.268 -0.74 -0.061 -0.0258626943005181 -0.0532805812486617 -0.2576 -0.3162 3187184 PK04_093100 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)([C@H](O2)c4ccccc4)C(=O)N5CCOCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 E23 compound treatment -0.133 -0.112 -0.26 -0.292 -0.283 -0.78 -0.333 -0.297862694300518 -0.613636665237392 -0.9553 -0.9319 3068272 PK04_093101 COC(=O)[C@]1(CC=C)N=C(O[C@@H]1c2ccccc2)c3ccc(OCCCO)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 E24 compound treatment 0.056 0.0771 0.18 0.043 0.0519 0.14 0.25 0.285137305699482 0.587420676547277 0.5263 0.8339 3187185 PK04_093102 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3CN=[N+]=[N-])([C@@H](O2)c4ccccc4)C(=O)NCc5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 F01 mock treatment -0.333 -0.312 -0.73 -0.125 -0.116 -0.32 -0.5 -0.464862694300518 -0.957678819745179 -1.1606 -0.9301 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 F02 mock treatment -0.2 -0.179 -0.42 0.059 0.0679 0.19 -0.16 -0.124862694300518 -0.257233714759266 -0.2837 -0.5379 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 F03 compound treatment -0.382 -0.361 -0.85 -0.059 -0.0501 -0.14 -0.2 -0.164862694300518 -0.339639021228197 -0.7656 -0.828 3068274 PK04_093103 COC(=O)[C@]1(CCC(=O)OC(C)(C)C)N=C(O[C@@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 F04 compound treatment 0.167 0.188 0.44 0.19 0.199 0.55 -0.222 -0.186862694300518 -0.384961939786109 0.3488 0.4351 3187186 PK04_093104 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCCN5CCOCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 F05 compound treatment -0.469 -0.448 -1.05 -0.105 -0.0961 -0.26 0.227 0.262137305699482 0.540037625327641 -0.4489 -0.3701 3068276 PK04_093105 COC(=O)[C@]1(Cc2ccccc2)N=C(O[C@@H]1c3ccccc3)c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 F06 compound treatment -0.241 -0.22 -0.52 0.045 0.0539 0.15 0.917 0.952137305699482 1.9615291619167 0.9194 0.452 3187187 PK04_093106 NC(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 F07 compound treatment -0.176 -0.155 -0.36 0.296 0.305 0.84 0.391 0.426137305699482 0.877899381850258 0.7803 0.6158 3187188 PK04_093107 COC(=O)[C@@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@H]1c3ccccc3)c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 F08 compound treatment 0.063 0.0841 0.2 0.0 0.00894 0.02 0.4 0.435137305699482 0.896440575805768 0.646 0.7034 3068278 PK04_093108 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCCN5CCOCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 F09 mock treatment -0.235 -0.214 -0.5 0.095 0.104 0.29 -0.556 -0.520862694300518 -1.07304624880168 -0.7451 -0.6112 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 F10 mock treatment -0.133 -0.112 -0.26 -0.143 -0.134 -0.37 -0.065 -0.0298626943005181 -0.0615211118955548 -0.4001 -0.8758 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 F11 compound treatment 0.067 0.0881 0.21 0.361 0.37 1.02 0.0 0.0351373056994819 0.072387511116458 0.7484 0.7196 3187189 PK04_093109 COC(=O)[C@]1(CCC(=O)OC(C)(C)C)N=C(O[C@@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 F12 compound treatment 0.35 0.371 0.87 0.0 0.00894 0.02 0.13 0.165137305699482 0.340204757140484 0.7147 0.7625 3068280 PK04_093110 CC(C)(C)OC(=O)CC[C@@]1(N=C(O[C@H]1c2ccccc2)c3ccc(OCCCO)cc3)C(=O)N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 F13 compound treatment -0.045 -0.0239 -0.06 -0.125 -0.116 -0.32 -0.207 -0.171862694300518 -0.35405994986026 -0.421 -0.8774 3187190 PK04_093111 COC(=O)[C@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@@H]1c3ccccc3)c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 F14 compound treatment -0.04 -0.0189 -0.04 0.333 0.342 0.94 0.27 0.305137305699482 0.628623329781742 0.8798 0.7776 3187191 PK04_093112 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)N5CCOCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 F15 compound treatment 0.172 0.193 0.45 0.0 0.00894 0.02 -0.077 -0.0418626943005181 -0.0862427038362341 0.2267 0.4895 3068282 PK04_093113 COC(=O)[C@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 F16 compound treatment -0.125 -0.104 -0.24 0.087 0.0959 0.26 0.033 0.0681373056994819 0.140371888953326 0.0922 0.2388 3187192 PK04_093114 OCCCOc1ccc(cc1)C2=N[C@](CC=C)([C@H](O2)c3ccccc3CN=[N+]=[N-])C(=O)NCc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 F17 mock treatment -0.234 -0.213 -0.5 -0.2 -0.191 -0.52 -0.194 -0.158862694300518 -0.327278225257857 -0.7812 -0.9815 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 F18 mock treatment -0.133 -0.112 -0.26 -0.227 -0.218 -0.6 -0.318 -0.282862694300518 -0.582734675311543 -0.8343 -0.9521 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 F19 compound treatment 0.0 0.0211 0.05 0.043 0.0519 0.14 -0.139 -0.103862694300518 -0.213970928863077 -0.0125 -0.0475 3187193 PK04_093115 CC(C)(C)OC(=O)CC[C@]12N=C(O[C@@H]2c3ccccc3CN(CCS(=O)(=O)c4ccccc4)C1=O)c5ccc(OCCCO)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 F20 compound treatment -0.024 -0.00288 -0.01 0.045 0.0539 0.15 -0.194 -0.158862694300518 -0.327278225257857 -0.1073 -0.2986 3068312 PK04_093116 NC(=O)[C@@]1(Cc2ccccc2)COC(=N1)c3ccc(OCCCO)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 F21 compound treatment -0.059 -0.0379 -0.09 0.0 0.00894 0.02 -0.03 0.0051373056994819 0.0105835312647598 -0.0312 -0.3348 3068314 PK04_093117 OCCCOc1ccc(cc1)C2=N[C@]3(CCS(=O)(=O)c4ccccc4)[C@H](O2)c5ccccc5N(CCS(=O)(=O)c6ccccc6)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 F22 compound treatment 0.333 0.354 0.83 0.19 0.199 0.55 0.5 0.535137305699482 1.1024538419781 1.4331 0.9644 3187194 PK04_093118 CC(C)(C)OC(=O)CC[C@@]1(N=C(O[C@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 F23 compound treatment 0.0 0.0211 0.05 -0.207 -0.198 -0.54 0.111 0.146137305699482 0.301062236567742 -0.1117 -0.179 3187195 PK04_093119 OCCCOc1ccc(cc1)C2=N[C@@]3(Cc4ccccc4)[C@@H](O2)c5ccccc5CN(CCS(=O)(=O)c6ccccc6)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 F24 compound treatment -0.143 -0.122 -0.29 0.125 0.134 0.37 0.043 0.0781373056994819 0.160973215570559 0.1399 0.2834 3068317 PK04_093120 CC(C)(C)OC(=O)CC[C@]1(N=C(O[C@@H]1c2ccccc2)c3ccc(OCCCO)cc3)C(=O)N4CCOCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 G01 compound treatment -0.154 -0.133 -0.31 -0.421 -0.412 -1.13 -0.545 -0.509862694300518 -1.05038478952273 -1.4406 -0.9142 3187196 PK04_093121 COC(=O)[C@@H]1N=C(O[C@@H]1c2ccccc2)c3ccc(OCCCO)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 G02 compound treatment 0.545 0.566 1.33 0.368 0.377 1.04 0.348 0.383137305699482 0.789313677396158 1.8226 0.9785 3068319 PK04_093122 CC(C)(C)OC(=O)CC[C@@]1(COC(=N1)c2ccc(OCCCO)cc2)C(=O)N3CCCCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 G03 mock treatment -0.36 -0.339 -0.8 0.136 0.145 0.4 0.087 0.122137305699482 0.251619052686383 -0.0851 -0.0919 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 G04 mock treatment -0.667 -0.646 -1.52 -0.394 -0.385 -1.06 -0.273 -0.237862694300518 -0.490028705533996 -1.771 -0.9247 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 G05 compound treatment 0.778 0.799 1.88 0.28 0.289 0.79 0.139 0.174137305699482 0.358745951095993 1.7509 0.845 3187197 PK04_093123 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])([C@H](O2)c4ccccc4)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 G06 compound treatment 0.25 0.271 0.64 1.458 1.47 3.31 0.667 0.702137305699482 1.44649599648588 3.1139 0.8491 3187198 PK04_093124 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCC(O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 G07 compound treatment 0.125 0.146 0.34 0.214 0.223 0.61 0.0 0.0351373056994819 0.072387511116458 0.5939 0.8411 3068323 PK04_093125 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3CN=[N+]=[N-])([C@@H](O2)c4ccccc4)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 G08 compound treatment 0.438 0.459 1.08 0.2 0.209 0.57 0.36 0.395137305699482 0.814035269336837 1.425 0.9699 3187199 PK04_093126 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3)([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCC(O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 G09 compound treatment -0.189 -0.168 -0.39 -0.036 -0.0271 -0.07 0.111 0.146137305699482 0.301062236567742 -0.0971 -0.1934 3068325 PK04_093127 OCCCOc1ccc(cc1)C2=N[C@](CC=C)([C@H](O2)c3ccccc3N=[N+]=[N-])C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 G10 compound treatment 0.313 0.334 0.79 0.207 0.216 0.59 0.632 0.667137305699482 1.37439135332557 1.5899 0.9403 3187200 PK04_093128 COCCCNC(=O)[C@@]1(Cc2ccccc2)N=C(O[C@H]1c3ccccc3)c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 G11 compound treatment 0.588 0.609 1.43 0.074 0.0829 0.23 0.368 0.403137305699482 0.830516330630623 1.4384 0.8604 3187201 PK04_093129 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 G12 compound treatment 0.1 0.121 0.28 0.107 0.116 0.32 0.167 0.202137305699482 0.416429665624245 0.5889 0.9868 3068327 PK04_093130 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3)([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCc5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 G13 compound treatment 0.278 0.299 0.7 0.15 0.159 0.44 -0.185 -0.149862694300518 -0.308737031302348 0.4802 0.5433 3187202 PK04_093131 COC(=O)[C@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 G14 compound treatment -0.095 -0.0739 -0.17 0.3 0.309 0.85 0.269 0.304137305699482 0.626563197120019 0.7515 0.7028 3187203 PK04_093132 CC(C)(C)OC(=O)CC[C@]1(N=C(O[C@@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)NCCN4CCOCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 G15 compound treatment -0.346 -0.325 -0.76 -0.083 -0.0741 -0.2 -0.174 -0.138862694300518 -0.286075572023392 -0.7239 -0.8607 3068330 PK04_093133 COC(=O)[C@@]1(CC=C)COC(=N1)c2ccc(OCCCO)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 G16 compound treatment -0.029 -0.00788 -0.02 0.241 0.25 0.69 -0.111 -0.0758626943005181 -0.156287214334825 0.2956 0.4195 3068332 PK04_093134 NC(=O)[C@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@@H]1c3ccccc3)c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 G17 compound treatment -0.167 -0.146 -0.34 0.115 0.124 0.34 -0.163 -0.127862694300518 -0.263414112744436 -0.1536 -0.279 3187278 PK04_093135 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3CN=[N+]=[N-])([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 G18 compound treatment 0.0 0.0211 0.05 0.28 0.289 0.79 0.579 0.614137305699482 1.26520432225423 1.2175 0.8147 3187279 PK04_093136 COCCCNC(=O)[C@]1(Cc2ccccc2)N=C(O[C@@H]1c3ccccc3)c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 G19 mock treatment -0.8 -0.779 -1.83 -0.692 -0.683 -1.88 -0.833 -0.797862694300518 -1.64370299609903 -3.0905 -0.9984 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 G20 mock treatment -0.267 -0.246 -0.58 -0.154 -0.145 -0.4 -0.522 -0.486862694300518 -1.00300173830309 -1.1432 -0.9336 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 G21 compound treatment 0.0 0.0211 0.05 -0.143 -0.134 -0.37 -0.478 -0.442862694300518 -0.912355901187267 -0.7107 -0.7214 3187280 PK04_093137 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)([C@H](O2)c4ccccc4)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 G22 compound treatment 0.176 0.197 0.46 -0.025 -0.0161 -0.04 0.316 0.351137305699482 0.723389432221013 0.6599 0.767 3068361 PK04_093138 COCCCNC(=O)[C@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@@H]1c3ccccc3)c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 G23 compound treatment 0.125 0.146 0.34 0.03 0.0389 0.11 0.105 0.140137305699482 0.288701440597402 0.4269 0.9251 3187281 PK04_093139 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])([C@H](O2)c4ccccc4)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 G24 compound treatment 0.158 0.179 0.42 0.1 0.109 0.3 0.238 0.273137305699482 0.562699084606597 0.741 0.9698 3187282 PK04_093140 CN(C)C(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 H01 compound treatment 0.381 0.402 0.95 0.333 0.342 0.94 -0.074 -0.0388626943005181 -0.0800623058510643 1.0424 0.7804 3068365 PK04_093141 OCCCOc1ccc(cc1)C2=N[C@@]3(CC=C)[C@@H](O2)c4ccccc4N(CCS(=O)(=O)c5ccccc5)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 H02 compound treatment -0.097 -0.0759 -0.18 0.029 0.0379 0.1 0.097 0.132137305699482 0.272220379303616 0.1143 0.3344 3187283 PK04_093142 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3)([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCc5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 H03 mock treatment -0.739 -0.718 -1.69 -0.071 -0.0621 -0.17 -0.774 -0.738862694300518 -1.52215516905736 -1.9523 -0.8563 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 H04 mock treatment 0.0 0.0211 0.05 0.0 0.00894 0.02 -0.263 -0.227862694300518 -0.469427378916763 -0.2282 -0.4827 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 H05 compound treatment 0.179 0.2 0.47 -0.091 -0.0821 -0.23 -0.261 -0.225862694300518 -0.465307113593317 -0.127 -0.1817 3068368 PK04_093143 OCCCOc1ccc(cc1)C2=N[C@]3(Cc4ccccc4)[C@H](O2)c5ccccc5CN(CCS(=O)(=O)c6ccccc6)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 H06 compound treatment -0.042 -0.0209 -0.05 0.414 0.423 1.16 0.24 0.275137305699482 0.566819349930044 0.9699 0.7495 3187284 PK04_093144 CC(C)(C)OC(=O)CC[C@]1(N=C(O[C@@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)N4CCOCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 H07 compound treatment -0.111 -0.0899 -0.21 -0.179 -0.17 -0.47 0.296 0.331137305699482 0.682186778986547 0.002 0.0023 3187285 PK04_093145 CC(C)(C)OC(=O)CC[C@@]12N=C(O[C@H]2c3ccccc3CN(CC=C)C1=O)c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 H08 compound treatment 0.333 0.354 0.83 0.1 0.109 0.3 0.067 0.102137305699482 0.210416399451917 0.7753 0.8521 3068370 PK04_093146 CC(C)(C)OC(=O)CC[C@@]1(N=C(O[C@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)NCC(O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 H09 compound treatment 0.0 0.0211 0.05 0.241 0.25 0.69 0.71 0.745137305699482 1.53508170093998 1.3115 0.7795 3187286 PK04_093147 OCCCOc1ccc(cc1)C2=N[C@@]3(Cc4ccccc4)[C@@H](O2)c5ccccc5N(CC=C)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 H10 compound treatment 0.167 0.188 0.44 0.103 0.112 0.31 0.417 0.452137305699482 0.931462831055063 0.9709 0.9022 3187287 PK04_093148 CN(C)C(=O)[C@@]1(Cc2ccccc2)N=C(O[C@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 H11 compound treatment 0.053 0.0741 0.17 0.138 0.147 0.4 0.0 0.0351373056994819 0.072387511116458 0.3756 0.8426 3068373 PK04_093149 OCCCOc1ccc(cc1)C2=N[C@]3(CCS(=O)(=O)c4ccccc4)[C@H](O2)c5ccccc5CN(CC=C)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 H12 compound treatment -0.12 -0.0989 -0.23 0.538 0.547 1.5 1.0 1.03513730569948 2.13252017283973 1.9646 0.7501 3187288 PK04_093150 OCCCOc1ccc(cc1)C2=N[C@](CC=C)(CO2)C(=O)NCc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 H13 compound treatment -0.048 -0.0269 -0.06 0.1 0.109 0.3 -0.107 -0.0718626943005181 -0.148046683687932 0.0508 0.1496 3187289 PK04_093151 CC(C)(C)OC(=O)CC[C@@]12N=C(O[C@H]2c3ccccc3N(CC=C)C1=O)c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 H14 compound treatment 0.036 0.0571 0.13 0.2 0.209 0.57 0.4 0.435137305699482 0.896440575805768 0.9266 0.8636 3068375 PK04_093152 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCC(O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 H15 compound treatment 0.0 0.0211 0.05 0.066 0.0749 0.21 0.041 0.0761373056994819 0.156852950247112 0.2381 0.9034 3187290 PK04_093153 OCCCOc1ccc(cc1)C2=N[C@]3(CC=C)[C@H](O2)c4ccccc4N(CC=C)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 H16 compound treatment -0.069 -0.0479 -0.11 0.6 0.609 1.67 1.214 1.24913730569948 2.33454199244559 2.2488 0.7824 3187291 PK04_093154 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)N5CCOCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 H17 compound treatment 0.115 0.136 0.32 0.296 0.305 0.84 0.147 0.182137305699482 0.375227012389779 0.8853 0.9105 3068378 PK04_093155 OCCCOc1ccc(cc1)C2=N[C@@]3(CCS(=O)(=O)c4ccccc4)[C@@H](O2)c5ccccc5N(CCS(=O)(=O)c6ccccc6)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 H18 compound treatment 0.067 0.0881 0.21 -0.059 -0.0501 -0.14 0.269 0.304137305699482 0.626563197120019 0.402 0.5963 3187292 PK04_093156 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)(CO2)C(=O)NCCN4CCOCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 H19 mock treatment -0.56 -0.539 -1.27 -0.071 -0.0621 -0.17 -0.433 -0.397862694300518 -0.81964993140972 -1.3036 -0.8581 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 H20 mock treatment -0.105 -0.0839 -0.2 0.697 0.706 1.94 -0.289 -0.253862694300518 -0.522990828121568 0.704 0.3488 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 H21 compound treatment 0.158 0.179 0.42 0.731 0.74 2.03 -0.355 -0.319862694300518 -0.658959583795304 1.0367 0.4759 3187293 PK04_093157 OCCCOc1ccc(cc1)C2=N[C@]3(Cc4ccccc4)[C@H](O2)c5ccccc5N(CCS(=O)(=O)c6ccccc6)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 H22 compound treatment 0.176 0.197 0.46 0.176 0.185 0.51 0.28 0.315137305699482 0.649224656398975 0.9359 0.9895 3068380 PK04_093158 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3)([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCC(O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 H23 compound treatment -0.056 -0.0349 -0.08 0.034 0.0429 0.12 -0.154 -0.118862694300518 -0.244872918788926 -0.1206 -0.4248 3068402 PK04_093159 OCCCOc1ccc(cc1)C2=N[C@]3(CC=C)[C@H](O2)c4ccccc4CN(CCS(=O)(=O)c5ccccc5)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 H24 compound treatment 0.6 0.621 1.46 0.44 0.449 1.23 0.394 0.429137305699482 0.884079779835428 2.0662 0.9808 3187294 PK04_093160 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3)([C@@H](O2)c4ccccc4)C(=O)N5CCCCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 I01 compound treatment 0.019 0.0401 0.09 0.111 0.12 0.33 0.158 0.193137305699482 0.397888471668735 0.4745 0.9034 3068406 PK04_093161 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 I02 compound treatment -0.28 -0.259 -0.61 0.211 0.22 0.6 0.279 0.314137305699482 0.647164523737252 0.3709 0.3452 3187295 PK04_093162 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCC(O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 I03 compound treatment -0.028 -0.00688 -0.02 0.647 0.656 1.8 0.483 0.518137305699482 1.0674315867288 1.6475 0.7865 3068409 PK04_093163 COC(=O)[C@@H]1N=C(O[C@@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 I04 compound treatment 0.609 0.63 1.48 0.25 0.259 0.71 -0.258 -0.222862694300518 -0.459126715608147 1.0015 0.5867 3187296 PK04_093164 CN(C)C(=O)[C@@]1(CCC(=O)OC(C)(C)C)COC(=N1)c2ccc(OCCCO)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 I05 mock treatment -0.085 -0.0639 -0.15 -0.074 -0.0651 -0.18 -0.465 -0.429862694300518 -0.885574176584865 -0.7013 -0.7657 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 I06 mock treatment -0.176 -0.155 -0.36 -0.25 -0.241 -0.66 -0.116 -0.0808626943005181 -0.166587877643442 -0.689 -0.89 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 I07 compound treatment -0.296 -0.275 -0.65 0.105 0.114 0.31 0.0 0.0351373056994819 0.072387511116458 -0.1508 -0.2088 3187297 PK04_093165 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)(CO2)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 I08 compound treatment 0.5 0.521 1.23 -0.042 -0.0331 -0.09 0.0 0.0351373056994819 0.072387511116458 0.6971 0.5661 3068413 PK04_093166 CC(C)(C)OC(=O)CC[C@]1(N=C(O[C@@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 I09 compound treatment -0.318 -0.297 -0.7 -0.043 -0.0341 -0.09 0.3 0.335137305699482 0.69042730963344 -0.0586 -0.0594 3187298 PK04_093167 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 I10 compound treatment 0.118 0.139 0.33 -0.182 -0.173 -0.48 1.13 1.16513730569948 2.25968422801784 1.219 0.5227 3187366 PK04_093168 OCCCOc1ccc(cc1)C2=N[C@@](CCS(=O)(=O)c3ccccc3)([C@@H](O2)c4ccccc4)C(=O)N5CCOCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 I11 compound treatment 0.188 0.209 0.49 0.143 0.152 0.42 0.333 0.368137305699482 0.758411687470308 0.9629 0.9671 3068416 PK04_093169 CC(C)(C)OC(=O)CC[C@]1(N=C(O[C@@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 I12 compound treatment 0.0 0.0211 0.05 0.0 0.00894 0.02 0.389 0.424137305699482 0.873779116526812 0.5473 0.6252 3187367 PK04_093170 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)N5CCOCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 I13 compound treatment -0.143 -0.122 -0.29 0.167 0.176 0.48 0.571 0.606137305699482 1.24872326096045 0.8345 0.6094 3068419 PK04_093171 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])(CO2)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 I14 compound treatment -0.271 -0.25 -0.59 0.333 0.342 0.94 -0.125 -0.0898626943005181 -0.185129071598951 0.0962 0.0856 3187368 PK04_093172 CN(C)C(=O)[C@@]1(CC=C)N=C(O[C@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 I15 compound treatment 0.641 0.662 1.56 0.313 0.322 0.88 0.214 0.249137305699482 0.513255900725239 1.7063 0.9157 3068421 PK04_093173 COC(=O)[C@@]1(Cc2ccccc2)COC(=N1)c3ccc(OCCCO)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 I16 compound treatment -0.14 -0.119 -0.28 -0.065 -0.0561 -0.15 0.0 0.0351373056994819 0.072387511116458 -0.2086 -0.6372 3187369 PK04_093174 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])([C@H](O2)c4ccccc4)C(=O)NCCN5CCOCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 I17 compound treatment 0.314 0.335 0.79 -0.304 -0.295 -0.81 -0.1 -0.0648626943005181 -0.133625755055869 -0.0901 -0.0791 3068423 PK04_093175 CC(C)(C)OC(=O)CC[C@@]1(COC(=N1)c2ccc(OCCCO)cc2)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 I18 compound treatment 0.0 0.0211 0.05 0.333 0.342 0.94 0.326 0.361137305699482 0.743990758838246 1.0007 0.8343 3187370 PK04_093176 CC(C)(C)OC(=O)CC[C@@]1(N=C(O[C@H]1c2ccccc2)c3ccc(OCCCO)cc3)C(=O)NCCN4CCOCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 I19 compound treatment -0.167 -0.146 -0.34 -0.158 -0.149 -0.41 -0.258 -0.222862694300518 -0.459126715608147 -0.6997 -0.9932 3187371 PK04_093177 COC(=O)[C@H]1N=C(O[C@H]1c2ccccc2)c3ccc(OCCCO)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 I20 compound treatment 0.176 0.197 0.46 -0.045 -0.0361 -0.1 0.0 0.0351373056994819 0.072387511116458 0.2523 0.526 3068425 PK04_093178 CC(C)(C)OC(=O)CC[C@@]1(N=C(O[C@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)N4CCCCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 I21 mock treatment -0.214 -0.193 -0.45 -0.045 -0.0361 -0.1 -0.364 -0.328862694300518 -0.677500777750814 -0.7103 -0.8648 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 I22 mock treatment -0.467 -0.446 -1.05 -0.043 -0.0341 -0.09 -0.158 -0.122862694300518 -0.253113449435819 -0.8058 -0.744 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 I23 compound treatment -0.062 -0.0409 -0.1 -0.083 -0.0741 -0.2 0.833 0.868137305699482 1.78847801833195 0.8596 0.4769 3187372 PK04_093179 OCCCOc1ccc(cc1)C2=N[C@@](CC=C)([C@@H](O2)c3ccccc3N=[N+]=[N-])C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 I24 compound treatment 0.353 0.374 0.88 -0.08 -0.0711 -0.2 0.15 0.185137305699482 0.381407410374949 0.6156 0.6289 3068456 PK04_093180 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3)([C@@H](O2)c4ccccc4)C(=O)NCCN5CCOCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 J01 compound treatment 0.143 0.164 0.39 -0.059 -0.0501 -0.14 -0.257 -0.221862694300518 -0.457066582946424 -0.1204 -0.1961 3187373 PK04_093181 CC(C)(C)OC(=O)CC[C@]12N=C(O[C@@H]2c3ccccc3N(CC=C)C1=O)c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 J02 compound treatment -0.22 -0.199 -0.47 0.471 0.48 1.32 0.176 0.211137305699482 0.434970859579754 0.7424 0.5066 3187374 PK04_093182 CN(C)C(=O)[C@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 J03 compound treatment 0.056 0.0771 0.18 0.118 0.127 0.35 0.0 0.0351373056994819 0.072387511116458 0.3479 0.8703 3068460 PK04_093183 OCCCOc1ccc(cc1)C2=N[C@@]3(CCS(=O)(=O)c4ccccc4)[C@@H](O2)c5ccccc5N(CC=C)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 J04 compound treatment -0.022 -8.83E-4 0.0 0.333 0.342 0.94 0.1 0.135137305699482 0.278400777288785 0.702 0.7164 3187375 PK04_093184 COCCCNC(=O)[C@@]1(CC=C)COC(=N1)c2ccc(OCCCO)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 J05 mock treatment -0.162 -0.141 -0.33 0.0 0.00894 0.02 0.108 0.143137305699482 0.294881838582572 -0.0069 -0.0155 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 J06 mock treatment -0.286 -0.265 -0.62 -0.52 -0.511 -1.4 -0.568 -0.532862694300518 -1.09776784074236 -1.8043 -0.9556 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 J07 compound treatment 0.154 0.175 0.41 0.042 0.0509 0.14 -0.217 -0.181862694300518 -0.374661276477493 0.1023 0.1783 3187376 PK04_093185 OCCCOc1ccc(cc1)C2=N[C@@]3(Cc4ccccc4CN(CCS(=O)(=O)c5ccccc5)C3=O)[C@@H](O2)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 J08 compound treatment 0.102 0.123 0.29 -0.034 -0.0251 -0.07 0.065 0.100137305699482 0.206296134128471 0.2466 0.6808 3068463 PK04_093186 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3N=[N+]=[N-])([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)N5CCOCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 J09 compound treatment -0.176 -0.155 -0.36 0.0 0.00894 0.02 -0.185 -0.149862694300518 -0.308737031302348 -0.3744 -0.783 3187377 PK04_093187 OCCCOc1ccc(cc1)C2=N[C@@]3(CO2)Cc4ccccc4N(CCS(=O)(=O)c5ccccc5)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 J10 compound treatment 0.2 0.221 0.52 0.083 0.0919 0.25 0.5 0.535137305699482 1.1024538419781 1.0827 0.8697 3068465 PK04_093188 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)(CO2)C(=O)N4CCCCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 J11 compound treatment -0.067 -0.0459 -0.11 -0.108 -0.0991 -0.27 -0.111 -0.0758626943005181 -0.156287214334825 -0.3097 -0.9331 3187378 PK04_093189 OCCCOc1ccc(cc1)C2=N[C@@]3(Cc4ccccc4CN(Cc5ccccc5)C3=O)[C@@H](O2)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 J12 compound treatment 0.471 0.492 1.16 0.0 0.00894 0.02 0.435 0.470137305699482 0.968545218966082 1.2418 0.8226 3068467 PK04_093190 COCCCNC(=O)[C@@]1(CCS(=O)(=O)c2ccccc2)COC(=N1)c3ccc(OCCCO)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 J13 compound treatment -0.283 -0.262 -0.62 0.063 0.0719 0.2 -0.216 -0.180862694300518 -0.372601143815769 -0.4567 -0.6117 3187379 PK04_093191 OCCCOc1ccc(cc1)C2=N[C@]3(Cc4ccccc4CN(Cc5ccccc5)C3=O)[C@H](O2)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 J14 compound treatment -0.043 -0.0219 -0.05 0.25 0.259 0.71 -0.158 -0.122862694300518 -0.253113449435819 0.2349 0.3104 3187380 PK04_093192 COCCCNC(=O)[C@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 J15 compound treatment -0.048 -0.0269 -0.06 0.412 0.421 1.16 0.12 0.155137305699482 0.319603430523251 0.8158 0.6789 3068470 PK04_093193 OCCCOc1ccc(cc1)C2=N[C@@]3(CCS(=O)(=O)c4ccccc4)[C@@H](O2)c5ccccc5N(Cc6ccccc6)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 J16 compound treatment 0.25 0.271 0.64 0.0 0.00894 0.02 0.0 0.0351373056994819 0.072387511116458 0.4242 0.6604 3187381 PK04_093194 CC(C)(C)OC(=O)CC[C@]1(N=C(O[C@@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)NCCN4CCOCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 J17 compound treatment 0.263 0.284 0.67 0.211 0.22 0.6 -0.121 -0.0858626943005181 -0.176888540952058 0.6327 0.689 3187382 PK04_093195 OCCCOc1ccc(cc1)C2=N[C@@]3(CCS(=O)(=O)c4ccccc4)[C@@H](O2)c5ccccc5CN(Cc6ccccc6)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 J18 compound treatment 0.143 0.164 0.39 -0.042 -0.0331 -0.09 -0.171 -0.135862694300518 -0.279895174038222 0.0089 0.0183 3068473 PK04_093196 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)(CO2)C(=O)NCc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 J19 compound treatment 0.143 0.164 0.39 0.0 0.00894 0.02 -0.39 -0.354862694300518 -0.731064226955619 -0.185 -0.2237 3187383 PK04_093197 OCCCOc1ccc(cc1)C2=N[C@@]3(CCS(=O)(=O)c4ccccc4)[C@@H](O2)c5ccccc5CN(CCS(=O)(=O)c6ccccc6)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 J20 compound treatment 0.0 0.0211 0.05 -0.125 -0.116 -0.32 0.423 0.458137305699482 0.943823627025403 0.3895 0.3905 3068475 PK04_093198 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])([C@H](O2)c4ccccc4)C(=O)NCC(O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 J21 mock treatment -0.412 -0.391 -0.92 -0.045 -0.0361 -0.1 0.0 0.0351373056994819 0.072387511116458 -0.5463 -0.5889 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 J22 mock treatment -0.467 -0.446 -1.05 -0.161 -0.152 -0.42 -0.556 -0.520862694300518 -1.07304624880168 -1.4663 -0.9414 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 J23 compound treatment 0.0 0.0211 0.05 0.351 0.36 0.99 0.0 0.0351373056994819 0.072387511116458 0.6415 0.6461 3187384 PK04_093199 OCCCOc1ccc(cc1)C2=N[C@]3(CCS(=O)(=O)c4ccccc4)[C@H](O2)c5ccccc5CN(CCS(=O)(=O)c6ccccc6)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 J24 compound treatment 0.167 0.188 0.44 0.333 0.342 0.94 0.167 0.202137305699482 0.416429665624245 1.0384 0.928 3068477 PK04_093200 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)N5CCOCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 K01 compound treatment 0.03 0.0511 0.12 0.0 0.00894 0.02 0.111 0.146137305699482 0.301062236567742 0.2574 0.7918 3187385 PK04_093201 CC(C)(C)OC(=O)CC[C@@]1(N=C(O[C@H]1c2ccccc2)c3ccc(OCCCO)cc3)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 K02 compound treatment 0.864 0.885 2.08 0.316 0.325 0.89 0.24 0.275137305699482 0.566819349930044 2.0449 0.8756 3187386 PK04_093202 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)([C@H](O2)c4ccccc4)C(=O)NCc5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 K03 compound treatment 0.261 0.282 0.66 0.241 0.25 0.69 -0.047 -0.0118626943005181 -0.0244387239845359 0.7656 0.8013 3187447 PK04_093203 OCCCOc1ccc(cc1)C2=N[C@@](CCS(=O)(=O)c3ccccc3)([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 K04 compound treatment 0.185 0.206 0.48 0.143 0.152 0.42 0.333 0.368137305699482 0.758411687470308 0.9589 0.9663 3068500 PK04_093204 CC(C)(C)OC(=O)CC[C@]1(N=C(O[C@@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)N4CCCCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 K05 compound treatment -0.107 -0.0859 -0.2 -0.192 -0.183 -0.5 -0.32 -0.284862694300518 -0.58685494063499 -0.7459 -0.9336 3187448 PK04_093205 COC(=O)[C@@]1(CCC(=O)OC(C)(C)C)N=C(O[C@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 K06 compound treatment 0.593 0.614 1.44 0.37 0.379 1.04 0.526 0.561137305699482 1.1560172911829 2.1027 0.9904 3187449 PK04_093206 CN(C)C(=O)[C@@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@H]1c3ccccc3)c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 K07 mock treatment -0.2 -0.179 -0.42 -0.115 -0.106 -0.29 0.238 0.273137305699482 0.562699084606597 -0.0863 -0.1135 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 K08 mock treatment 0.235 0.256 0.6 -0.375 -0.366 -1.01 0.4 0.435137305699482 0.896440575805768 0.2847 0.1929 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 K09 compound treatment 0.412 0.433 1.02 0.065 0.0739 0.2 0.273 0.308137305699482 0.634803727766912 1.0721 0.8805 3068503 PK04_093207 CC(C)(C)OC(=O)CC[C@@]1(N=C(O[C@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 K10 compound treatment 0.0 0.0211 0.05 0.353 0.362 0.99 0.048 0.0831373056994819 0.171273878879175 0.7018 0.6945 3187450 PK04_093208 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)(CO2)C(=O)N4CCCCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 K11 compound treatment -0.062 -0.0409 -0.1 -0.029 -0.0201 -0.06 0.05 0.0851373056994819 0.175394144202622 0.0139 0.0671 3068506 PK04_093209 COC(=O)[C@@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 K12 compound treatment -0.19 -0.169 -0.4 -0.033 -0.0241 -0.07 0.227 0.262137305699482 0.540037625327641 0.0443 0.0657 3187451 PK04_093210 CN(C)C(=O)[C@]1(CC=C)N=C(O[C@@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 K13 compound treatment -0.042 -0.0209 -0.05 0.375 0.384 1.05 0.52 0.555137305699482 1.14365649521256 1.241 0.7972 3187452 PK04_093211 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 K14 compound treatment 0.409 0.43 1.01 0.667 0.676 1.86 0.32 0.355137305699482 0.731629962867906 2.0789 0.9289 3068509 PK04_093212 OCCCOc1ccc(cc1)C2=N[C@@](CCS(=O)(=O)c3ccccc3)([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)N5CCCCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 K15 mock treatment -0.238 -0.217 -0.51 -0.206 -0.197 -0.54 -0.362 -0.326862694300518 -0.673380512427367 -0.996 -0.9925 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 K16 mock treatment -0.391 -0.37 -0.87 -0.25 -0.241 -0.66 -0.321 -0.285862694300518 -0.588915073296713 -1.2248 -0.9861 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 K17 compound treatment -0.304 -0.283 -0.67 -0.097 -0.0881 -0.24 -0.161 -0.125862694300518 -0.259293847420989 -0.6736 -0.8933 3187453 PK04_093213 OCCCOc1ccc(cc1)C2=N[C@](CC=C)(CO2)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 K18 compound treatment -0.067 -0.0459 -0.11 0.069 0.0779 0.21 0.25 0.285137305699482 0.587420676547277 0.4005 0.6312 3187454 PK04_093214 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCCN5CCOCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 K19 compound treatment -0.062 -0.0409 -0.1 -0.04 -0.0311 -0.09 -0.25 -0.214862694300518 -0.442645654314361 -0.3604 -0.7818 3068511 PK04_093215 COC(=O)[C@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 K20 compound treatment 0.375 0.396 0.93 0.625 0.634 1.74 0.4 0.435137305699482 0.896440575805768 2.0613 0.9502 3187455 PK04_093216 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3CN=[N+]=[N-])([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCCN5CCOCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 K21 compound treatment 0.176 0.197 0.46 0.036 0.0449 0.12 -0.364 -0.328862694300518 -0.677500777750814 -0.0521 -0.0628 3068513 PK04_093217 COC(=O)[C@@]1(CCS(=O)(=O)c2ccccc2)COC(=N1)c3ccc(OCCCO)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 K22 compound treatment 0.056 0.0771 0.18 0.355 0.364 1.0 0.304 0.339137305699482 0.698667840280333 1.0855 0.8801 3187456 PK04_093218 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCCN5CCOCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 K23 mock treatment -0.562 -0.541 -1.27 -0.321 -0.312 -0.86 -0.81 -0.774862694300518 -1.59631994487939 -2.1513 -0.9716 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 K24 mock treatment -0.476 -0.455 -1.07 -0.607 -0.598 -1.64 -0.92 -0.884862694300518 -1.82293453766895 -2.6191 -0.9782 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 L01 compound treatment -0.273 -0.252 -0.59 0.217 0.226 0.62 -0.034 0.00113730569948189 0.00234300061786669 0.0177 0.0206 3187457 PK04_093219 OCCCOc1ccc(cc1)C2=N[C@]3(CC=C)[C@H](O2)c4ccccc4N(CCS(=O)(=O)c5ccccc5)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 L02 compound treatment 0.269 0.29 0.68 0.4 0.409 1.12 0.545 0.580137305699482 1.19515981175564 1.7328 0.9753 3068516 PK04_093220 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3N=[N+]=[N-])([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCc5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 L03 compound treatment -0.103 -0.0819 -0.19 0.0 0.00894 0.02 0.366 0.401137305699482 0.826396065307177 0.3801 0.4477 3187458 PK04_093221 CC(C)(C)OC(=O)CC[C@@]12N=C(O[C@H]2c3ccccc3CN(CCS(=O)(=O)c4ccccc4)C1=O)c5ccc(OCCCO)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 L04 compound treatment -0.071 -0.0499 -0.12 0.023 0.0319 0.09 0.275 0.310137305699482 0.638923993090359 0.3518 0.5367 3187459 PK04_093222 OCCCOc1ccc(cc1)C2=N[C@@](CCS(=O)(=O)c3ccccc3)([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCc5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 L05 compound treatment -0.138 -0.117 -0.27 0.054 0.0629 0.17 0.0 0.0351373056994819 0.072387511116458 -0.0171 -0.0514 3068518 PK04_093223 OCCCOc1ccc(cc1)C2=N[C@]3(Cc4ccccc4N(CCS(=O)(=O)c5ccccc5)C3=O)[C@H](O2)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 L06 compound treatment -0.121 -0.0999 -0.23 0.657 0.666 1.83 0.111 0.146137305699482 0.301062236567742 1.0946 0.5856 3187460 PK04_093224 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3N=[N+]=[N-])([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCC(O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 L07 mock treatment 0.036 0.0571 0.13 0.586 0.595 1.63 -0.273 -0.237862694300518 -0.490028705533996 0.7385 0.4314 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 L08 mock treatment 0.091 0.112 0.26 -0.205 -0.196 -0.54 -0.212 -0.176862694300518 -0.364360613168876 -0.3691 -0.5259 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 L09 compound treatment -0.056 -0.0349 -0.08 -0.067 -0.0581 -0.16 0.0 0.0351373056994819 0.072387511116458 -0.0977 -0.505 3068520 PK04_093225 CC(C)(C)OC(=O)CC[C@]12N=C(O[C@@H]2c3ccccc3CN(CC=C)C1=O)c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 L10 compound treatment 0.65 0.671 1.58 0.103 0.112 0.31 0.276 0.311137305699482 0.640984125752082 1.4592 0.8427 3187461 PK04_093226 CC(C)(C)OC(=O)CC[C@@]1(COC(=N1)c2ccc(OCCCO)cc2)C(=O)N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 L11 compound treatment -0.158 -0.137 -0.32 0.103 0.112 0.31 -0.107 -0.0718626943005181 -0.148046683687932 -0.0938 -0.1999 3187462 PK04_093227 OCCCOc1ccc(cc1)C2=N[C@@]3(CC=C)[C@@H](O2)c4ccccc4N(Cc5ccccc5)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 L12 compound treatment 0.32 0.341 0.8 0.63 0.639 1.76 0.364 0.399137305699482 0.82227579998373 1.9517 0.9302 3187463 PK04_093228 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])(CO2)C(=O)NCC(O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 L13 compound treatment -0.045 -0.0239 -0.06 0.174 0.183 0.5 -0.074 -0.0388626943005181 -0.0800623058510643 0.2116 0.4131 3068543 PK04_093229 OCCCOc1ccc(cc1)C2=N[C@]3(Cc4ccccc4N(Cc5ccccc5)C3=O)[C@H](O2)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 L14 compound treatment 0.44 0.461 1.08 1.31 1.32 3.16 0.0 0.0351373056994819 0.072387511116458 2.4908 0.746 3187464 PK04_093230 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3N=[N+]=[N-])([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCc5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 L15 mock treatment -0.5 -0.479 -1.13 -0.29 -0.281 -0.77 -0.217 -0.181862694300518 -0.374661276477493 -1.3126 -0.9268 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 L16 mock treatment -0.259 -0.238 -0.56 0.075 0.0839 0.23 -0.604 -0.568862694300518 -1.1719326165644 -0.8665 -0.657 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 L17 compound treatment -0.471 -0.45 -1.06 -0.486 -0.477 -1.31 -0.319 -0.283862694300518 -0.584794807973267 -1.7055 -0.9563 3068545 PK04_093231 OCCCOc1ccc(cc1)C2=N[C@@]3(CC=C)[C@@H](O2)c4ccccc4CN(CCS(=O)(=O)c5ccccc5)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 L18 compound treatment 0.469 0.49 1.15 0.143 0.152 0.42 0.0 0.0351373056994819 0.072387511116458 0.9485 0.7722 3187465 PK04_093232 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3N=[N+]=[N-])([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)N5CCCCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 L19 compound treatment 0.083 0.104 0.24 0.065 0.0739 0.2 0.03 0.0651373056994819 0.134191490968156 0.3362 0.9734 3187466 PK04_093233 OCCCOc1ccc(cc1)C2=N[C@@]3(CCS(=O)(=O)c4ccccc4)[C@@H](O2)c5ccccc5CN(CC=C)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 L20 compound treatment 0.4 0.421 0.99 0.175 0.184 0.51 0.143 0.178137305699482 0.366986481742886 1.0756 0.9185 3068547 PK04_093234 NC(=O)[C@@]1(Cc2ccccc2)N=C(O[C@H]1c3ccccc3)c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 L21 compound treatment -0.19 -0.169 -0.4 -0.421 -0.412 -1.13 -0.3 -0.264862694300518 -0.545652287400524 -1.1981 -0.9089 3187467 PK04_093235 OCCCOc1ccc(cc1)C2=N[C@@]3(CC=C)[C@@H](O2)c4ccccc4CN(CC=C)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 L22 compound treatment 0.238 0.259 0.61 0.205 0.214 0.59 0.128 0.163137305699482 0.336084491817037 0.8854 0.9718 3068549 PK04_093236 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3CN=[N+]=[N-])([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)N5CCOCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 L23 mock treatment -0.85 -0.829 -1.95 -0.209 -0.2 -0.55 -0.786 -0.750862694300518 -1.54687676099804 -2.3362 -0.9165 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 L24 mock treatment -0.179 -0.158 -0.37 0.179 0.188 0.52 0.0 0.0351373056994819 0.072387511116458 0.1255 0.196 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 M01 compound treatment 0.043 0.0641 0.15 0.0 0.00894 0.02 -0.182 -0.146862694300518 -0.302556633317178 -0.0734 -0.2166 3187528 PK04_093237 COC(=O)[C@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@@H]1c3ccccc3)c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 M02 compound treatment 0.091 0.112 0.26 0.129 0.138 0.38 0.108 0.143137305699482 0.294881838582572 0.5414 0.9881 3187529 PK04_093238 OCCCOc1ccc(cc1)C2=N[C@@](CCS(=O)(=O)c3ccccc3)([C@@H](O2)c4ccccc4)C(=O)NCc5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 M03 compound treatment -0.273 -0.252 -0.59 0.056 0.0649 0.18 -0.147 -0.111862694300518 -0.230451990156863 -0.3721 -0.5635 3068551 PK04_093239 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3)([C@@H](O2)c4ccccc4)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 M04 compound treatment -0.171 -0.15 -0.35 -0.132 -0.123 -0.34 -0.08 -0.0448626943005181 -0.0924231018214039 -0.4521 -0.9094 3187530 PK04_093240 CC(C)(C)OC(=O)CC[C@]1(N=C(O[C@@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)N4CCOCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 M05 compound treatment 0.556 0.577 1.36 -0.1 -0.0911 -0.25 0.163 0.198137305699482 0.408189134977352 0.8751 0.6078 3068553 PK04_093241 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)([C@H](O2)c4ccccc4)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 M06 compound treatment 0.545 0.566 1.33 0.065 0.0739 0.2 0.148 0.183137305699482 0.377287145051503 1.104 0.7891 3187531 PK04_093242 COCCCNC(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])COC(=N1)c3ccc(OCCCO)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 M07 compound treatment 0.0 0.0211 0.05 0.333 0.342 0.94 -0.132 -0.0968626943005181 -0.199550000231014 0.4559 0.474 3187532 PK04_093243 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 M08 compound treatment 0.278 0.299 0.7 -0.08 -0.0711 -0.2 -0.048 -0.0128626943005181 -0.0264988566462592 0.2782 0.3808 3068555 PK04_093244 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3N=[N+]=[N-])([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)N5CCCCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 M09 mock treatment -0.05 -0.0289 -0.07 -0.091 -0.0821 -0.23 0.176 0.211137305699482 0.434970859579754 0.0817 0.1652 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 M10 mock treatment -0.071 -0.0499 -0.12 -0.045 -0.0361 -0.1 0.053 0.0881373056994819 0.181574542187792 -0.0201 -0.0846 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 M11 compound treatment 0.125 0.146 0.34 0.3 0.309 0.85 0.263 0.298137305699482 0.614202401149679 1.0432 0.946 3187533 PK04_093245 OCCCOc1ccc(cc1)C2=N[C@@](CC=C)([C@@H](O2)c3ccccc3CN=[N+]=[N-])C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 M12 compound treatment -0.053 -0.0319 -0.08 0.217 0.226 0.62 -0.103 -0.0678626943005181 -0.139806153041039 0.2344 0.3658 3187534 PK04_093246 COCCCNC(=O)[C@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 M13 mock treatment -0.302 -0.281 -0.66 -0.375 -0.366 -1.01 -0.564 -0.528862694300518 -1.08952731009547 -1.5912 -0.9802 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 M14 mock treatment -0.561 -0.54 -1.27 -0.167 -0.158 -0.43 0.0 0.0351373056994819 0.072387511116458 -0.9422 -0.7009 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 M15 compound treatment 0.226 0.247 0.58 0.176 0.185 0.51 -0.213 -0.177862694300518 -0.366420745830599 0.4175 0.4885 3068558 PK04_093247 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3N=[N+]=[N-])([C@@H](O2)c4ccccc4)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 M16 compound treatment -0.214 -0.193 -0.45 0.0 0.00894 0.02 -0.062 -0.0268626943005181 -0.055340713910385 -0.2797 -0.6111 3187535 PK04_093248 CC(C)(C)OC(=O)CC[C@]1(N=C(O[C@@H]1c2ccccc2)c3ccc(OCCCO)cc3)C(=O)NCC(O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 M17 compound treatment 0.476 0.497 1.17 0.105 0.114 0.31 0.375 0.410137305699482 0.844937259262686 1.3438 0.9102 3068560 PK04_093249 OCCCOc1ccc(cc1)C2=N[C@@](CCS(=O)(=O)c3ccccc3)([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 M18 compound treatment -0.323 -0.302 -0.71 -0.045 -0.0361 -0.1 -0.154 -0.118862694300518 -0.244872918788926 -0.6086 -0.8032 3187536 PK04_093250 OCCCOc1ccc(cc1)C2=N[C@@](CCS(=O)(=O)c3ccccc3)([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)N5CCOCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 M19 compound treatment -0.111 -0.0899 -0.21 0.0 0.00894 0.02 -0.286 -0.250862694300518 -0.516810430136398 -0.4063 -0.7269 3187537 PK04_093251 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3)([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 M20 compound treatment 0.045 0.0661 0.16 0.087 0.0959 0.26 0.222 0.257137305699482 0.529736962019025 0.5478 0.8955 3068562 PK04_093252 CC(C)(C)OC(=O)CC[C@@]1(COC(=N1)c2ccc(OCCCO)cc2)C(=O)N3CCOCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 M21 compound treatment 0.0 0.0211 0.05 0.273 0.282 0.77 0.087 0.122137305699482 0.251619052686383 0.6212 0.7613 3068586 PK04_093253 CC(C)(C)OC(=O)CC[C@]1(N=C(O[C@@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 M22 compound treatment 0.214 0.235 0.55 0.174 0.183 0.5 0.412 0.447137305699482 0.921162167746447 1.1414 0.9622 3187538 PK04_093254 NC(=O)[C@]1(Cc2ccccc2)N=C(O[C@@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 M23 compound treatment 0.111 0.132 0.31 0.286 0.295 0.81 0.714 0.749137305699482 1.54332223158688 1.5384 0.8688 3068589 PK04_093255 COC(=O)[C@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@@H]1c3ccccc3)c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 M24 compound treatment -0.2 -0.179 -0.42 0.2 0.209 0.57 -0.045 -0.0098626943005181 -0.0203184586610893 0.0768 0.1078 3187539 PK04_093256 NC(=O)[C@]1(Cc2ccccc2)N=C(O[C@@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 N01 compound treatment -0.233 -0.212 -0.5 0.125 0.134 0.37 -0.099 -0.0638626943005181 -0.131565622394146 -0.1512 -0.2388 3187540 PK04_093257 CC(C)(C)OC(=O)CC[C@]12N=C(O[C@@H]2c3ccccc3N(CCS(=O)(=O)c4ccccc4)C1=O)c5ccc(OCCCO)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 N02 compound treatment 0.19 0.211 0.5 0.5 0.509 1.4 0.097 0.132137305699482 0.272220379303616 1.2513 0.8293 3187541 PK04_093258 CN(C)C(=O)[C@@]1(Cc2ccccc2CN=[N+]=[N-])COC(=N1)c3ccc(OCCCO)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 N03 compound treatment 0.105 0.126 0.3 0.143 0.152 0.42 0.304 0.339137305699482 0.698667840280333 0.8157 0.9416 3068594 PK04_093259 OCCCOc1ccc(cc1)C2=N[C@@]3(Cc4ccccc4CN(CC=C)C3=O)[C@@H](O2)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 N04 compound treatment -0.2 -0.179 -0.42 0.036 0.0449 0.12 0.0 0.0351373056994819 0.072387511116458 -0.1299 -0.2922 3187542 PK04_093260 COCCCNC(=O)[C@@]1(CCC(=O)OC(C)(C)C)N=C(O[C@H]1c2ccccc2)c3ccc(OCCCO)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 N05 compound treatment -0.038 -0.0169 -0.04 -0.15 -0.141 -0.39 -0.107 -0.0718626943005181 -0.148046683687932 -0.3322 -0.797 3068597 PK04_093261 OCCCOc1ccc(cc1)C2=N[C@]3(CC=C)[C@H](O2)c4ccccc4CN(CC=C)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 N06 compound treatment 0.143 0.164 0.39 0.12 0.129 0.35 0.091 0.126137305699482 0.259859583333276 0.5775 0.9873 3187543 PK04_093262 NC(=O)[C@@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 N07 compound treatment 0.0 0.0211 0.05 -0.04 -0.0311 -0.09 -0.25 -0.214862694300518 -0.442645654314361 -0.2761 -0.6089 3187544 PK04_093263 OCCCOc1ccc(cc1)C2=N[C@]3(Cc4ccccc4N(CC=C)C3=O)[C@H](O2)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 N08 compound treatment 0.0 0.0211 0.05 -0.133 -0.124 -0.34 0.136 0.171137305699482 0.352565553110823 0.0354 0.0719 3068600 PK04_093264 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)N5CCCCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 N09 mock treatment -0.375 -0.354 -0.83 -0.043 -0.0341 -0.09 -0.095 -0.0598626943005181 -0.123325091747253 -0.6059 -0.7155 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 N10 mock treatment 0.071 0.0921 0.22 -0.045 -0.0361 -0.1 0.222 0.257137305699482 0.529736962019025 0.3738 0.6435 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 N11 compound treatment -0.067 -0.0459 -0.11 -0.129 -0.12 -0.33 -0.05 -0.0148626943005181 -0.0306191219697057 -0.2705 -0.7762 3187545 PK04_093265 OCCCOc1ccc(cc1)C2=N[C@@]3(CO2)Cc4ccccc4CN(CCS(=O)(=O)c5ccccc5)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 N12 compound treatment 0.143 0.164 0.39 0.094 0.103 0.28 0.478 0.513137305699482 1.05713092342018 0.9965 0.8588 3187546 PK04_093266 COCCCNC(=O)[C@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 N13 mock treatment 0.059 0.0801 0.19 -0.067 -0.0581 -0.16 0.154 0.189137305699482 0.389647941021842 0.2417 0.5239 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 N14 mock treatment -0.136 -0.115 -0.27 -0.187 -0.178 -0.49 -0.212 -0.176862694300518 -0.364360613168876 -0.6489 -0.9725 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 N15 compound treatment 0.05 0.0711 0.17 0.048 0.0569 0.16 -0.053 -0.0178626943005181 -0.0367995199548755 0.1657 0.7141 3068603 PK04_093267 CC(C)(C)OC(=O)CC[C@@]12N=C(O[C@H]2c3ccccc3N(CCS(=O)(=O)c4ccccc4)C1=O)c5ccc(OCCCO)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 N16 compound treatment -0.071 -0.0499 -0.12 0.074 0.0829 0.23 -0.044 -0.0088626943005181 -0.0182583259993661 0.0533 0.2074 3187547 PK04_093268 OCCCOc1ccc(cc1)C2=N[C@@](CCS(=O)(=O)c3ccccc3)([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCCN5CCOCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 N17 compound treatment 0.0 0.0211 0.05 -0.048 -0.0391 -0.11 -0.034 0.00113730569948189 0.00234300061786669 -0.0319 -0.2699 3068605 PK04_093269 OCCCOc1ccc(cc1)C2=N[C@]3(Cc4ccccc4)[C@H](O2)c5ccccc5N(CC=C)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 N18 compound treatment 0.357 0.378 0.89 0.083 0.0919 0.25 0.25 0.285137305699482 0.587420676547277 0.9986 0.9115 3187548 PK04_093270 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)N5CCCCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 N19 compound treatment 0.0 0.0211 0.05 -0.12 -0.111 -0.31 -0.346 -0.310862694300518 -0.640418389839795 -0.5172 -0.7273 3068607 PK04_093271 OCCCOc1ccc(cc1)C2=N[C@@]3(CO2)Cc4ccccc4CN(CC=C)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 N20 compound treatment 0.0 0.0211 0.05 -0.148 -0.139 -0.38 0.083 0.118137305699482 0.24337852203949 -0.0514 -0.1128 3186297 PK04_093272 NC(=O)[C@@]1(CC=C)N=C(O[C@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 N21 compound treatment 0.167 0.188 0.44 0.067 0.0759 0.21 0.059 0.0941373056994819 0.193935338158131 0.4879 0.9271 3186298 PK04_093273 OCCCOc1ccc(cc1)C2=N[C@@]3(Cc4ccccc4N(CC=C)C3=O)[C@@H](O2)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 N22 compound treatment 0.143 0.164 0.39 -0.091 -0.0821 -0.23 0.222 0.257137305699482 0.529736962019025 0.3986 0.575 3068610 PK04_093274 CC(C)(C)OC(=O)CC[C@]1(N=C(O[C@@H]1c2ccccc2)c3ccc(OCCCO)cc3)C(=O)NCCN4CCOCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 N23 compound treatment 0.143 0.164 0.39 0.844 0.853 2.34 0.476 0.511137305699482 1.05301065809674 2.184 0.8406 3068635 PK04_093275 CC(=O)N1Cc2ccccc2C[C@]3(N=C(O[C@@H]3c4ccccc4)c5ccc(OCCCO)cc5)C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 N24 compound treatment -0.45 -0.429 -1.01 -0.179 -0.17 -0.47 -0.545 -0.509862694300518 -1.05038478952273 -1.4587 -0.9537 3186299 PK04_093276 COCCCNC(=O)[C@@]1(Cc2ccccc2CN=[N+]=[N-])COC(=N1)c3ccc(OCCCO)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 O01 compound treatment -0.208 -0.187 -0.44 -0.074 -0.0651 -0.18 0.077 0.112137305699482 0.23101772606915 -0.2237 -0.4237 3068638 PK04_093277 COC(=O)[C@]1(CC=C)N=C(O[C@@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 O02 compound treatment -0.103 -0.0819 -0.19 0.217 0.226 0.62 0.192 0.227137305699482 0.467932982167327 0.5174 0.646 3186300 PK04_093278 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])([C@H](O2)c4ccccc4)C(=O)NCCN5CCOCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 O03 compound treatment -0.13 -0.109 -0.26 0.0 0.00894 0.02 -0.253 -0.217862694300518 -0.44882605229953 -0.3928 -0.7593 3068640 PK04_093279 COC(=O)[C@@]1(Cc2ccccc2)N=C(O[C@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 O04 compound treatment 0.111 0.132 0.31 0.711 0.72 1.98 0.077 0.112137305699482 0.23101772606915 1.4549 0.7218 3186301 PK04_093280 CC(C)(C)OC(=O)CC[C@]1(N=C(O[C@@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)NCC(O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 O05 compound treatment 0.074 0.0951 0.22 0.067 0.0759 0.21 -0.107 -0.0718626943005181 -0.148046683687932 0.1642 0.4831 3068642 PK04_093281 OCCCOc1ccc(cc1)C2=N[C@](CC=C)([C@H](O2)c3ccccc3)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 O06 compound treatment 0.115 0.136 0.32 0.32 0.329 0.9 0.111 0.146137305699482 0.301062236567742 0.8805 0.8761 3186302 PK04_093282 COCCCNC(=O)[C@@]1(Cc2ccccc2)COC(=N1)c3ccc(OCCCO)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 O07 compound treatment 0.2 0.221 0.52 0.111 0.12 0.33 -0.075 -0.0398626943005181 -0.0821224385127876 0.4432 0.7134 3186303 PK04_093283 CC(C)(C)OC(=O)CC[C@@]1(N=C(O[C@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 O08 compound treatment 0.313 0.334 0.79 0.0 0.00894 0.02 0.158 0.193137305699482 0.397888471668735 0.6977 0.7917 3068645 PK04_093284 CC(C)(C)OC(=O)CC[C@]1(N=C(O[C@@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)N4CCCCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 O09 compound treatment 0.188 0.209 0.49 -0.031 -0.0221 -0.06 0.45 0.485137305699482 0.999447208891932 0.8261 0.7405 3186304 PK04_093285 COC(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 O10 compound treatment 0.294 0.315 0.74 -0.088 -0.0791 -0.22 0.217 0.252137305699482 0.519436298710409 0.6025 0.6472 3186305 PK04_093286 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)N5CCOCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 O11 mock treatment -0.087 -0.0659 -0.15 0.138 0.147 0.4 -0.6 -0.564862694300518 -1.16369208591751 -0.5282 -0.4255 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 O12 mock treatment -0.3 -0.279 -0.66 -0.385 -0.376 -1.03 -0.227 -0.191862694300518 -0.395262603094725 -1.2036 -0.9357 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 O13 compound treatment -0.136 -0.115 -0.27 0.273 0.282 0.77 0.208 0.243137305699482 0.500895104754899 0.5804 0.6038 3068648 PK04_093287 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 O14 compound treatment 0.0 0.0211 0.05 0.172 0.181 0.5 0.538 0.573137305699482 1.18073888312358 0.9974 0.778 3186306 PK04_093288 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])(CO2)C(=O)NCCN4CCOCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 O15 compound treatment 0.0 0.0211 0.05 -0.366 -0.357 -0.98 -0.214 -0.178862694300518 -0.368480878492323 -0.7505 -0.7153 3068650 PK04_093289 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 O16 compound treatment 0.154 0.175 0.41 0.444 0.453 1.24 0.365 0.400137305699482 0.824335932645453 1.4323 0.9249 3186307 PK04_093290 CN(C)C(=O)[C@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 O17 compound treatment -0.182 -0.161 -0.38 0.156 0.165 0.45 -0.156 -0.120862694300518 -0.248993184112373 -0.1006 -0.157 3186308 PK04_093291 COC(=O)[C@@]1(Cc2ccccc2)N=C(O[C@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 O18 compound treatment -0.172 -0.151 -0.35 0.586 0.595 1.63 0.103 0.138137305699482 0.284581175273955 0.9032 0.5323 3068652 PK04_093292 COCCCNC(=O)[C@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@@H]1c3ccccc3)c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 O19 compound treatment 0.333 0.354 0.83 0.233 0.242 0.66 -0.164 -0.128862694300518 -0.265474245406159 0.7115 0.6478 3186309 PK04_093293 COC(=O)[C@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 O20 compound treatment 0.667 0.688 1.62 0.607 0.616 1.69 0.579 0.614137305699482 1.26520432225423 2.6422 0.9926 3068654 PK04_093294 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])(CO2)C(=O)N4CCOCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 O21 compound treatment 0.118 0.139 0.33 -0.053 -0.0441 -0.12 0.333 0.368137305699482 0.758411687470308 0.5569 0.6671 3186310 PK04_093295 COC(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 O22 compound treatment 0.471 0.492 1.16 0.042 0.0509 0.14 0.381 0.416137305699482 0.857298055233026 1.2442 0.8596 3186311 PK04_093296 NC(=O)[C@]1(CC=C)N=C(O[C@@H]1c2ccccc2)c3ccc(OCCCO)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 O23 compound treatment 0.6 0.621 1.46 0.488 0.497 1.37 0.72 0.755137305699482 1.55568302755722 2.5301 0.9986 3068656 PK04_093297 COC(=O)[C@@H]1N=C(O[C@@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 O24 compound treatment -0.053 -0.0319 -0.08 0.528 0.537 1.48 0.696 0.731137305699482 1.50623984367586 1.6781 0.7954 3186312 PK04_093298 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)(CO2)C(=O)NCc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 P01 compound treatment -0.048 -0.0269 -0.06 0.391 0.4 1.1 -0.154 -0.118862694300518 -0.244872918788926 0.4566 0.4049 3186313 PK04_093299 OCCCOc1ccc(cc1)C2=N[C@@]3(Cc4ccccc4N(CCS(=O)(=O)c5ccccc5)C3=O)[C@@H](O2)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 P02 compound treatment -0.12 -0.0989 -0.23 0.281 0.29 0.8 -0.373 -0.337862694300518 -0.696041971706323 -0.0762 -0.0703 3186314 PK04_093300 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3N=[N+]=[N-])([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)N5CCOCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 P03 compound treatment 0.036 0.0571 0.13 0.484 0.493 1.35 -0.179 -0.143862694300518 -0.296376235332008 0.6885 0.4942 3067960 PK04_093301 OCCCOc1ccc(cc1)C2=N[C@@]3(Cc4ccccc4)[C@@H](O2)c5ccccc5CN(CC=C)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 P04 compound treatment 0.08 0.101 0.24 0.139 0.148 0.41 -0.362 -0.326862694300518 -0.673380512427367 -0.0167 -0.0204 3186315 PK04_093302 CN(C)C(=O)[C@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 P05 compound treatment 0.222 0.243 0.57 0.314 0.323 0.89 -0.146 -0.110862694300518 -0.22839185749514 0.7107 0.6579 3186316 PK04_093303 OCCCOc1ccc(cc1)C2=N[C@@]3(CC=C)[C@@H](O2)c4ccccc4N(CC=C)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 P06 compound treatment -0.194 -0.173 -0.41 -0.258 -0.249 -0.68 -0.032 0.0031373056994819 0.00646326594131324 -0.6262 -0.7866 3067963 PK04_093304 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3N=[N+]=[N-])([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCCN5CCOCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 P07 compound treatment 0.375 0.396 0.93 0.625 0.634 1.74 0.079 0.114137305699482 0.235137991392597 1.6795 0.8442 3186317 PK04_093305 OCCCOc1ccc(cc1)C2=N[C@@]3(CO2)Cc4ccccc4N(CC=C)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 P08 compound treatment 0.217 0.238 0.56 -0.021 -0.0121 -0.03 0.2 0.235137305699482 0.484414043461113 0.584 0.7877 3186362 PK04_093306 COCCCNC(=O)[C@]1(Cc2ccccc2)N=C(O[C@@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 P09 compound treatment -0.148 -0.127 -0.3 0.028 0.0369 0.1 -0.324 -0.288862694300518 -0.595095471281883 -0.4573 -0.679 3067965 PK04_093307 OCCCOc1ccc(cc1)C2=N[C@]3(Cc4ccccc4CN(CCS(=O)(=O)c5ccccc5)C3=O)[C@H](O2)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 P10 compound treatment 0.095 0.116 0.27 0.136 0.145 0.4 0.844 0.879137305699482 1.8111394776109 1.4333 0.7647 3186363 PK04_093308 COCCCNC(=O)[C@]1(CC=C)N=C(O[C@@H]1c2ccccc2)c3ccc(OCCCO)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 P11 mock treatment -0.316 -0.295 -0.69 0.143 0.152 0.42 -0.333 -0.297862694300518 -0.613636665237392 -0.5137 -0.5057 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 P12 mock treatment 0.083 0.104 0.24 0.1 0.109 0.3 0.724 0.759137305699482 1.56392355820411 1.2172 0.7555 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 P13 compound treatment 0.13 0.151 0.36 0.042 0.0509 0.14 -0.061 -0.0258626943005181 -0.0532805812486617 0.2553 0.6618 3186364 PK04_093309 OCCCOc1ccc(cc1)C2=N[C@@]3(Cc4ccccc4)[C@@H](O2)c5ccccc5N(CCS(=O)(=O)c6ccccc6)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 P14 compound treatment 0.037 0.0581 0.14 0.382 0.391 1.07 0.209 0.244137305699482 0.502955237416622 0.9895 0.8288 3067968 PK04_093310 CC(C)(C)OC(=O)CC[C@@]1(N=C(O[C@H]1c2ccccc2)c3ccc(OCCCO)cc3)C(=O)N4CCCCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 P15 compound treatment 0.742 0.763 1.8 0.633 0.642 1.76 0.041 0.0761373056994819 0.156852950247112 2.1454 0.8508 3186365 PK04_093311 OCCCOc1ccc(cc1)C2=N[C@]3(CCS(=O)(=O)c4ccccc4)[C@H](O2)c5ccccc5N(CC=C)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 P16 compound treatment 0.615 0.636 1.5 1.056 1.06 2.85 -0.312 -0.276862694300518 -0.570373879341204 2.1799 0.6669 3186366 PK04_093312 OCCCOc1ccc(cc1)C2=N[C@@](CCS(=O)(=O)c3ccccc3)([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCC(O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 P17 compound treatment 0.125 0.146 0.34 0.2 0.209 0.57 -0.155 -0.119862694300518 -0.24693305145065 0.3874 0.5431 3067970 PK04_093313 OCCCOc1ccc(cc1)C2=N[C@]3(Cc4ccccc4)[C@H](O2)c5ccccc5CN(CC=C)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 P18 compound treatment 0.036 0.0571 0.13 0.267 0.276 0.76 0.139 0.174137305699482 0.358745951095993 0.7225 0.8504 3186367 PK04_093314 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)([C@H](O2)c4ccccc4)C(=O)NCCN5CCOCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 P19 compound treatment -0.136 -0.115 -0.27 0.143 0.152 0.42 -0.238 -0.202862694300518 -0.417924062373681 -0.1563 -0.2406 3067972 PK04_093315 OCCCOc1ccc(cc1)C2=N[C@]3(Cc4ccccc4CN(CC=C)C3=O)[C@H](O2)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 P20 compound treatment 0.2 0.221 0.52 0.242 0.251 0.69 0.176 0.211137305699482 0.434970859579754 0.9495 0.9819 3186368 PK04_093316 CC(C)(C)OC(=O)CC[C@@]1(N=C(O[C@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)N4CCCCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 P21 compound treatment 0.056 0.0771 0.18 0.241 0.25 0.69 0.212 0.247137305699482 0.509135635401792 0.7952 0.9099 3067974 PK04_093317 CC(=O)N1Cc2ccccc2C[C@@]3(N=C(O[C@H]3c4ccccc4)c5ccc(OCCCO)cc5)C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 P22 compound treatment 0.789 0.81 1.91 0.242 0.251 0.69 0.781 0.816137305699482 1.68135111992234 2.4691 0.9376 3186369 PK04_093318 NC(=O)[C@@]1(Cc2ccccc2CN=[N+]=[N-])COC(=N1)c3ccc(OCCCO)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 P23 compound treatment 0.0 0.0211 0.05 0.15 0.159 0.44 0.214 0.249137305699482 0.513255900725239 0.5772 0.8541 3067976 PK04_093319 CC(=O)N1Cc2ccccc2C[C@@]3(COC(=N3)c4ccc(OCCCO)cc4)C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2093 P24 compound treatment 0.36 0.381 0.9 0.387 0.396 1.09 0.351 0.386137305699482 0.795494075381327 1.605 0.9915 3186370 PK04_093320 CC(C)(C)OC(=O)CC[C@]1(N=C(O[C@@H]1c2ccccc2)c3ccc(OCCCO)cc3)C(=O)NCc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 A01 compound treatment 0.0 0.0211 0.05 0.167 0.176 0.48 -0.149 -0.113862694300518 -0.23457225548031 0.1724 0.3194 3186371 PK04_094001 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3CN=[N+]=[N-])([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCCN5CCOCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 A02 compound treatment -0.444 -0.423 -0.99 0.375 0.384 1.05 0.143 0.178137305699482 0.366986481742886 0.2466 0.1649 3067979 PK04_094002 COCCCNC(=O)[C@]1(Cc2ccccc2)N=C(O[C@@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 A03 compound treatment -0.167 -0.146 -0.34 0.118 0.127 0.35 -0.103 -0.0678626943005181 -0.139806153041039 -0.0775 -0.1522 3068002 PK04_094003 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3CN=[N+]=[N-])([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)N5CCOCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 A04 compound treatment -0.231 -0.21 -0.49 0.474 0.483 1.33 -0.205 -0.169862694300518 -0.349939684536813 0.279 0.1913 3186372 PK04_094004 COCCCNC(=O)[C@@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 A05 compound treatment 0.652 0.673 1.58 -0.042 -0.0331 -0.09 -0.12 -0.0848626943005181 -0.174828408290335 0.7608 0.4768 3068007 PK04_094005 NC(=O)[C@@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@H]1c3ccccc3)c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 A06 compound treatment 0.441 0.462 1.09 0.269 0.278 0.76 -0.437 -0.401862694300518 -0.827890462056613 0.5906 0.3773 3186373 PK04_094006 CN(C)C(=O)[C@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@@H]1c3ccccc3)c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 A07 compound treatment 0.118 0.139 0.33 0.091 0.0999 0.27 -0.128 -0.0928626943005181 -0.191309469584121 0.237 0.5064 3186374 PK04_094007 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3CN=[N+]=[N-])([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCC(O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 A08 compound treatment -0.136 -0.115 -0.27 -0.031 -0.0221 -0.06 0.263 0.298137305699482 0.614202401149679 0.1636 0.2428 3068010 PK04_094008 NC(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 A09 compound treatment 0.063 0.0841 0.2 0.042 0.0509 0.14 -0.13 -0.0948626943005181 -0.195429734907568 0.0822 0.2641 3186375 PK04_094009 CN(C)C(=O)[C@@]1(CCC(=O)OC(C)(C)C)N=C(O[C@H]1c2ccccc2)c3ccc(OCCCO)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 A10 compound treatment 0.0 0.0211 0.05 -0.043 -0.0341 -0.09 0.023 0.0581373056994819 0.119770562336093 0.0438 0.2739 3068013 PK04_094010 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCCN5CCOCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 A11 compound treatment 0.176 0.197 0.46 0.19 0.199 0.55 0.19 0.225137305699482 0.46381271684388 0.8511 0.9969 3186376 PK04_094011 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCc5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 A12 compound treatment 0.0 0.0211 0.05 -0.087 -0.0781 -0.21 0.143 0.178137305699482 0.366986481742886 0.1167 0.2728 3186377 PK04_094012 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)([C@H](O2)c4ccccc4)C(=O)N5CCCCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 A13 mock treatment 0.654 0.675 1.59 -0.062 -0.0531 -0.15 0.222 0.257137305699482 0.529736962019025 1.1386 0.6775 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 A14 mock treatment -0.293 -0.272 -0.64 0.2 0.209 0.57 1.2 1.23513730569948 2.32242912038677 1.3031 0.5262 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 A15 compound treatment 0.082 0.103 0.24 0.353 0.362 0.99 0.559 0.594137305699482 1.22400166901977 1.4209 0.8905 3068016 PK04_094013 CN(C)C(=O)[C@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 A16 compound treatment -0.341 -0.32 -0.75 0.158 0.167 0.46 0.0 0.0351373056994819 0.072387511116458 -0.1278 -0.1446 3186378 PK04_094014 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3)([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCCN5CCOCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 A17 compound treatment -0.298 -0.277 -0.65 0.0 0.00894 0.02 -0.264 -0.228862694300518 -0.471487511578486 -0.6341 -0.7882 3068018 PK04_094015 OCCCOc1ccc(cc1)C2=N[C@@](CCS(=O)(=O)c3ccccc3)([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCCN5CCOCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 A18 compound treatment -0.207 -0.186 -0.44 -0.04 -0.0311 -0.09 -0.128 -0.0928626943005181 -0.191309469584121 -0.4122 -0.8501 3186379 PK04_094016 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)([C@H](O2)c4ccccc4)C(=O)N5CCCCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 A19 compound treatment 0.5 0.521 1.23 0.864 0.873 2.4 0.0 0.0351373056994819 0.072387511116458 2.1344 0.7921 3186380 PK04_094017 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])([C@H](O2)c4ccccc4)C(=O)N5CCOCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 A20 compound treatment 0.0 0.0211 0.05 -0.077 -0.0681 -0.19 0.143 0.178137305699482 0.366986481742886 0.1326 0.3196 3068020 PK04_094018 NC(=O)[C@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 A21 compound treatment 0.429 0.45 1.06 0.0 0.00894 0.02 -0.15 -0.114862694300518 -0.236632388142033 0.4889 0.4505 3186381 PK04_094019 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)(CO2)C(=O)N4CCOCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 A22 compound treatment 0.143 0.164 0.39 0.087 0.0959 0.26 -0.048 -0.0128626943005181 -0.0264988566462592 0.3598 0.7684 3186437 PK04_094020 CC(C)(C)OC(=O)CC[C@@]1(N=C(O[C@H]1c2ccccc2)c3ccc(OCCCO)cc3)C(=O)NCC(O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 A23 compound treatment 0.375 0.396 0.93 0.091 0.0999 0.27 0.444 0.479137305699482 0.987086412921592 1.2664 0.9144 3068021 PK04_094021 CC(C)(C)OC(=O)CC[C@]1(N=C(O[C@@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)NCc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 A24 compound treatment 0.211 0.232 0.55 0.143 0.152 0.42 0.429 0.464137305699482 0.956184422995743 1.1084 0.9412 3186438 PK04_094022 COCCCNC(=O)[C@@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 B01 compound treatment 0.118 0.139 0.33 -0.033 -0.0241 -0.07 0.0 0.0351373056994819 0.072387511116458 0.1926 0.5637 3186439 PK04_094023 CCCN1C(=O)[C@]2(CCS(=O)(=O)c3ccccc3)N=C(O[C@@H]2c4ccccc14)c5ccc(OCCCO)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 B02 compound treatment 0.13 0.151 0.36 0.059 0.0679 0.19 0.417 0.452137305699482 0.931462831055063 0.8508 0.8388 3089331 PK04_094024 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccccc2)[C@H](OC(=O)Nc3ccccc3)[C@H]1OC(=O)Nc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 B03 compound treatment -0.074 -0.0529 -0.12 0.167 0.176 0.48 0.4 0.435137305699482 0.896440575805768 0.7249 0.7064 3068022 PK04_094025 CCCN1C(=O)[C@]2(Cc3ccccc13)N=C(O[C@@H]2c4ccccc4)c5ccc(OCCCO)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 B04 compound treatment -0.115 -0.0939 -0.22 -0.094 -0.0851 -0.23 -0.125 -0.0898626943005181 -0.185129071598951 -0.3693 -0.9954 3089332 PK04_094026 CCc1cccc(NC(=O)O[C@@H]2[C@@H](CO)O[C@H](OC)[C@H](OC(=O)Nc3ccccc3)[C@H]2OC(=O)Nc4ccccc4)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 B05 compound treatment -0.357 -0.336 -0.79 -0.12 -0.111 -0.31 -0.275 -0.239862694300518 -0.494148970857443 -0.9177 -0.9358 3186440 PK04_094027 CCCN1C(=O)[C@@]2(CCS(=O)(=O)c3ccccc3)N=C(O[C@H]2c4ccccc14)c5ccc(OCCCO)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 B06 compound treatment 0.071 0.0921 0.22 -0.042 -0.0331 -0.09 -0.156 -0.120862694300518 -0.248993184112373 -0.0711 -0.2076 3000708 PK04_094028 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2cccc(F)c2)[C@H](OC(=O)Nc3ccccc3)[C@H]1OC(=O)Nc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 B07 compound treatment 0.0 0.0211 0.05 -0.087 -0.0781 -0.21 0.906 0.941137305699482 1.93886770263774 1.0243 0.5249 3068023 PK04_094029 CN1C(=O)[C@]2(Cc3ccccc3)N=C(O[C@@H]2c4ccccc14)c5ccc(OCCCO)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 B08 compound treatment 0.0 0.0211 0.05 0.259 0.268 0.74 -0.174 -0.138862694300518 -0.286075572023392 0.2886 0.3646 3089333 PK04_094030 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(OC)cc2)[C@H](OC(=O)Nc3ccccc3)[C@H]1OC(=O)Nc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 B09 compound treatment -0.048 -0.0269 -0.06 -0.207 -0.198 -0.54 -0.105 -0.0698626943005181 -0.143926418364486 -0.4338 -0.7658 3186441 PK04_094031 CN1C(=O)[C@@]2(CC=C)N=C(O[C@H]2c3ccccc13)c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 B10 compound treatment 0.143 0.164 0.39 0.136 0.145 0.4 -0.056 -0.0208626943005181 -0.0429799179400454 0.428 0.7694 3089654 PK04_094032 CCOC(=O)c1ccc(NC(=O)O[C@@H]2[C@@H](CO)O[C@H](OC)[C@H](OC(=O)Nc3ccccc3)[C@H]2OC(=O)Nc4ccccc4)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 B11 compound treatment -0.02 0.00112 0.0 -0.292 -0.283 -0.78 0.0 0.0351373056994819 0.072387511116458 -0.4057 -0.5194 3186442 PK04_094033 OCCCOc1ccc(cc1)C2=N[C@]3(Cc4ccccc4)[C@H](O2)c5ccccc5N(Cc6ccccc6)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 B12 compound treatment 0.0 0.0211 0.05 -0.065 -0.0561 -0.15 0.091 0.126137305699482 0.259859583333276 0.0898 0.2933 3089334 PK04_094034 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(cc2)C(F)(F)F)[C@H](OC(=O)Nc3ccccc3)[C@H]1OC(=O)Nc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 B13 mock treatment 0.095 0.116 0.27 0.063 0.0719 0.2 -0.069 -0.0338626943005181 -0.0697616425424479 0.2316 0.6725 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 B14 mock treatment -0.207 -0.186 -0.44 0.235 0.244 0.67 -0.106 -0.0708626943005181 -0.145986551026209 0.0502 0.0618 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 B15 compound treatment 0.036 0.0571 0.13 0.235 0.244 0.67 0.053 0.0881373056994819 0.181574542187792 0.5694 0.805 3068024 PK04_094035 OCCCOc1ccc(cc1)C2=N[C@]3(CCS(=O)(=O)c4ccccc4)[C@H](O2)c5ccccc5N(Cc6ccccc6)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 B16 compound treatment 0.095 0.116 0.27 -0.222 -0.213 -0.59 -0.214 -0.178862694300518 -0.368480878492323 -0.393 -0.5285 3000709 PK04_094036 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2c(C)cccc2OC)[C@H](OC(=O)Nc3ccccc3)[C@H]1OC(=O)Nc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 B17 compound treatment 0.189 0.21 0.49 -0.08 -0.0711 -0.2 0.091 0.126137305699482 0.259859583333276 0.3227 0.5455 3186443 PK04_094037 OCCCOc1ccc(cc1)C2=N[C@]3(CCS(=O)(=O)c4ccccc4)[C@H](O2)c5ccccc5CN(Cc6ccccc6)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 B18 compound treatment 0.071 0.0921 0.22 -0.185 -0.176 -0.48 -0.187 -0.151862694300518 -0.312857296625794 -0.3348 -0.544 3089363 PK04_094038 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc3OCOc3c2)[C@H](OC(=O)Nc4ccccc4)[C@H]1OC(=O)Nc5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 B19 compound treatment -0.154 -0.133 -0.31 -0.367 -0.358 -0.98 0.133 0.168137305699482 0.346385155125654 -0.5485 -0.5037 3068025 PK04_094039 OCCCOc1ccc(cc1)C2=N[C@@]3(Cc4ccccc4)[C@@H](O2)c5ccccc5N(Cc6ccccc6)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 B20 compound treatment 0.176 0.197 0.46 0.167 0.176 0.48 -0.115 -0.0798626943005181 -0.164527744981719 0.4519 0.6551 3089652 PK04_094040 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccccc2c3ccccc3)[C@H](OC(=O)Nc4ccccc4)[C@H]1OC(=O)Nc5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 B21 compound treatment -0.055 -0.0339 -0.08 -0.269 -0.26 -0.71 0.056 0.0911373056994819 0.187754940172961 -0.3502 -0.4712 3186444 PK04_094041 OCCCOc1ccc(cc1)C2=N[C@@]3(Cc4ccccc4)[C@@H](O2)c5ccccc5CN(Cc6ccccc6)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 B22 compound treatment -0.067 -0.0459 -0.11 0.0 0.00894 0.02 0.0 0.0351373056994819 0.072387511116458 -0.0063 -0.0479 3089653 PK04_094042 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(Oc3ccccc3)cc2)[C@H](OC(=O)Nc4ccccc4)[C@H]1OC(=O)Nc5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 B23 compound treatment -0.1 -0.0789 -0.19 0.0 0.00894 0.02 -0.286 -0.250862694300518 -0.516810430136398 -0.3913 -0.7119 3186445 PK04_094043 OCCCOc1ccc(cc1)C2=N[C@]3(CC=C)[C@H](O2)c4ccccc4CN(Cc5ccccc5)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 B24 compound treatment 0.278 0.299 0.7 -0.033 -0.0241 -0.07 0.2 0.235137305699482 0.484414043461113 0.6478 0.756 3089657 PK04_094044 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccccc2)[C@H](OC(=O)Nc3ccc4OCOc4c3)[C@H]1OC(=O)Nc5ccc6OCOc6c5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 C01 compound treatment -0.053 -0.0319 -0.08 0.261 0.27 0.74 0.375 0.410137305699482 0.844937259262686 0.8728 0.7745 3068026 PK04_094045 CN(C)C(=O)[C@@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 C02 compound treatment 0.6 0.621 1.46 0.433 0.442 1.21 0.074 0.109137305699482 0.22483732808398 1.6745 0.8753 3068051 PK04_094046 CN(C)C(=O)[C@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 C03 compound treatment -0.133 -0.112 -0.26 0.205 0.214 0.59 -0.231 -0.195862694300518 -0.403503133741618 -0.0455 -0.0599 3068052 PK04_094047 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3CN=[N+]=[N-])([C@@H](O2)c4ccccc4)C(=O)NCCN5CCOCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 C04 compound treatment 0.12 0.141 0.33 0.441 0.45 1.24 0.255 0.290137305699482 0.597721339855893 1.2506 0.8852 3068053 PK04_094048 OCCCOc1ccc(cc1)C2=N[C@](CC=C)(CO2)C(=O)N3CCOCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 C05 compound treatment 0.08 0.101 0.24 0.2 0.209 0.57 0.125 0.160137305699482 0.329904093831867 0.6593 0.937 3068054 PK04_094049 COCCCNC(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@H]1c3ccccc3)c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 C06 compound treatment 0.179 0.2 0.47 0.333 0.342 0.94 0.143 0.178137305699482 0.366986481742886 1.0261 0.9218 3186446 PK04_094050 CC(C)(C)OC(=O)CC[C@@]1(N=C(O[C@H]1c2ccccc2)c3ccc(OCCCO)cc3)C(=O)NCc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 C07 compound treatment 0.647 0.668 1.57 0.75 0.759 2.09 0.128 0.163137305699482 0.336084491817037 2.3055 0.8756 3068055 PK04_094051 CC(C)(C)OC(=O)CC[C@@]1(N=C(O[C@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)N4CCOCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 C08 compound treatment 0.0 0.0211 0.05 0.379 0.388 1.07 0.545 0.580137305699482 1.19515981175564 1.3341 0.8327 3186447 PK04_094052 COCCCNC(=O)[C@]1(CCC(=O)OC(C)(C)C)N=C(O[C@@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 C09 compound treatment 0.471 0.492 1.16 0.063 0.0719 0.2 0.286 0.321137305699482 0.661585452369314 1.1645 0.8639 3068056 PK04_094053 OCCCOc1ccc(cc1)C2=N[C@@](CCS(=O)(=O)c3ccccc3)([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCc5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 C10 compound treatment 0.125 0.146 0.34 0.121 0.13 0.36 0.045 0.0801373056994819 0.165093480894005 0.4999 0.957 3186448 PK04_094054 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCCN5CCOCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 C11 mock treatment 0.8 0.821 1.93 0.176 0.185 0.51 0.885 0.920137305699482 1.89560491674156 2.5031 0.909 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 C12 mock treatment -0.1 -0.0789 -0.19 -0.088 -0.0791 -0.22 0.16 0.195137305699482 0.402008736992182 -5.0E-4 -9.0E-4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 C13 compound treatment 0.053 0.0741 0.17 0.636 0.645 1.77 0.333 0.368137305699482 0.758411687470308 1.5617 0.8069 3186449 PK04_094055 CC(C)(C)OC(=O)CC[C@]1(N=C(O[C@@H]1c2ccccc2)c3ccc(OCCCO)cc3)C(=O)N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 C14 compound treatment -0.111 -0.0899 -0.21 0.031 0.0399 0.11 -0.037 -0.0018626943005181 -0.00383739736730313 -0.0609 -0.2557 3068057 PK04_094056 OCCCOc1ccc(cc1)C2=N[C@@](CC=C)([C@@H](O2)c3ccccc3CN=[N+]=[N-])C(=O)NCc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 C15 mock treatment 0.263 0.284 0.67 0.152 0.161 0.44 0.135 0.170137305699482 0.3505054204491 0.8436 0.9644 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 C16 mock treatment 0.783 0.804 1.89 0.279 0.288 0.79 -0.157 -0.121862694300518 -0.251053316774096 1.404 0.6797 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 C17 compound treatment 0.135 0.156 0.37 0.29 0.299 0.82 -0.036 -8.62694300518101E-4 -0.00177726470557985 0.6853 0.7616 3186450 PK04_094057 NC(=O)[C@@]1(CC=C)N=C(O[C@H]1c2ccccc2)c3ccc(OCCCO)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 C18 compound treatment 0.364 0.385 0.91 0.448 0.457 1.26 0.25 0.285137305699482 0.587420676547277 1.5871 0.9584 3186451 PK04_094058 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)N5CCOCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 C19 compound treatment -0.053 -0.0319 -0.08 0.063 0.0719 0.2 0.417 0.452137305699482 0.931462831055063 0.6086 0.6372 3068058 PK04_094059 CC(C)(C)OC(=O)CC[C@]1(N=C(O[C@@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)NCC(O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 C20 compound treatment 0.222 0.243 0.57 0.077 0.0859 0.24 1.0 1.03513730569948 2.13252017283973 1.6978 0.7646 3186452 PK04_094060 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])([C@H](O2)c4ccccc4)C(=O)NCc5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 C21 compound treatment 0.067 0.0881 0.21 -0.024 -0.0151 -0.04 0.348 0.383137305699482 0.789313677396158 0.5515 0.6749 3068059 PK04_094061 NC(=O)[C@]1(CC=C)N=C(O[C@@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 C22 compound treatment 0.25 0.271 0.64 0.057 0.0659 0.18 0.348 0.383137305699482 0.789313677396158 0.9286 0.9008 3186453 PK04_094062 NC(=O)[C@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 C23 compound treatment 0.563 0.584 1.37 0.357 0.366 1.01 0.522 0.557137305699482 1.14777676053601 2.0365 0.9918 3186454 PK04_094063 OCCCOc1ccc(cc1)C2=N[C@@](CC=C)([C@@H](O2)c3ccccc3)C(=O)NCC(O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 C24 compound treatment 0.056 0.0771 0.18 0.0 0.00894 0.02 0.217 0.252137305699482 0.519436298710409 0.4188 0.7605 3068060 PK04_094064 CC(C)(C)OC(=O)CC[C@@]1(N=C(O[C@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)NCCN4CCOCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 D01 compound treatment 0.385 0.406 0.96 0.4 0.409 1.12 0.045 0.0801373056994819 0.165093480894005 1.2957 0.873 3186455 PK04_094065 CN1C(=O)[C@@]2(CCC(=O)OC(C)(C)C)N=C(O[C@H]2c3ccccc13)c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 D02 compound treatment -0.036 -0.0149 -0.04 0.172 0.181 0.5 0.184 0.219137305699482 0.451451920873541 0.5275 0.7844 3000713 PK04_094066 CCc1cccc(NC(=O)O[C@@H]2[C@@H](CO)O[C@H](OC)[C@H](OC(=O)Nc3ccc4OCOc4c3)[C@H]2OC(=O)Nc5ccc6OCOc6c5)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 D03 compound treatment -0.114 -0.0929 -0.22 0.314 0.323 0.89 -0.419 -0.383862694300518 -0.790808074145594 -0.0704 -0.0583 3186456 PK04_094067 CCCN1C(=O)[C@@]2(CCC(=O)OC(C)(C)C)N=C(O[C@H]2c3ccccc13)c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 D04 compound treatment -0.154 -0.133 -0.31 -0.029 -0.0201 -0.06 -0.294 -0.258862694300518 -0.533291491430185 -0.5202 -0.8382 3089658 PK04_094068 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2cccc(F)c2)[C@H](OC(=O)Nc3ccc4OCOc4c3)[C@H]1OC(=O)Nc5ccc6OCOc6c5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 D05 compound treatment -0.192 -0.171 -0.4 0.364 0.373 1.02 0.222 0.257137305699482 0.529736962019025 0.6654 0.5447 3068061 PK04_094069 CCCN1C(=O)[C@@]2(Cc3ccccc3)N=C(O[C@H]2c4ccccc14)c5ccc(OCCCO)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 D06 compound treatment -0.333 -0.312 -0.73 0.02 0.0289 0.08 0.594 0.629137305699482 1.29610631218008 0.3706 0.2485 3089659 PK04_094070 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(OC)cc2)[C@H](OC(=O)Nc3ccc4OCOc4c3)[C@H]1OC(=O)Nc5ccc6OCOc6c5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 D07 compound treatment -0.045 -0.0239 -0.06 0.259 0.268 0.74 0.333 0.368137305699482 0.758411687470308 0.8305 0.7846 3186457 PK04_094071 CCCN1C(=O)[C@]2(CCC(=O)OC(C)(C)C)N=C(O[C@@H]2c3ccccc13)c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 D08 compound treatment 0.316 0.337 0.79 0.533 0.542 1.49 -0.341 -0.305862694300518 -0.630117726531179 0.9538 0.5296 3089664 PK04_094072 CCOC(=O)c1ccc(NC(=O)O[C@@H]2[C@@H](CO)O[C@H](OC)[C@H](OC(=O)Nc3ccc4OCOc4c3)[C@H]2OC(=O)Nc5ccc6OCOc6c5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 D09 compound treatment 0.167 0.188 0.44 0.464 0.473 1.3 0.229 0.264137305699482 0.544157890651088 1.32 0.8938 3068062 PK04_094073 CCCN1C(=O)[C@@]2(CC=C)N=C(O[C@H]2c3ccccc13)c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 D10 compound treatment -0.158 -0.137 -0.32 0.194 0.203 0.56 0.108 0.143137305699482 0.294881838582572 0.3063 0.4325 3000714 PK04_094074 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(cc2)C(F)(F)F)[C@H](OC(=O)Nc3ccc4OCOc4c3)[C@H]1OC(=O)Nc5ccc6OCOc6c5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 D11 mock treatment 0.0 0.0211 0.05 0.089 0.0979 0.27 -0.034 0.00113730569948189 0.00234300061786669 0.1854 0.6775 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 D12 mock treatment 0.0 0.0211 0.05 0.296 0.305 0.84 0.065 0.100137305699482 0.206296134128471 0.6316 0.7307 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 D13 compound treatment 0.083 0.104 0.24 0.333 0.342 0.94 0.2 0.235137305699482 0.484414043461113 0.9635 0.888 3186504 PK04_094075 OCCCOc1ccc(cc1)C2=N[C@@]3(Cc4ccccc4)[C@@H](O2)c5ccccc5CN(C(=O)c6ccccc6)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 D14 compound treatment 0.074 0.0951 0.22 0.067 0.0759 0.21 -0.029 0.0061373056994819 0.0126436639264831 0.257 0.8391 3089660 PK04_094076 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2c(C)cccc2OC)[C@H](OC(=O)Nc3ccc4OCOc4c3)[C@H]1OC(=O)Nc5ccc6OCOc6c5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 D15 mock treatment -0.276 -0.255 -0.6 -0.167 -0.158 -0.43 -0.052 -0.0168626943005181 -0.0347393872931522 -0.617 -0.8324 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 D16 mock treatment 0.24 0.261 0.61 0.032 0.0409 0.11 -0.167 -0.131862694300518 -0.271654643391329 0.2628 0.3858 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 D17 compound treatment -0.071 -0.0499 -0.12 0.206 0.215 0.59 -0.125 -0.0898626943005181 -0.185129071598951 0.1664 0.2641 3186505 PK04_094077 OCCCOc1ccc(cc1)C2=N[C@@]3(Cc4ccccc4N(Cc5ccccc5)C3=O)[C@@H](O2)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 D18 compound treatment 0.083 0.104 0.24 0.486 0.495 1.36 0.207 0.242137305699482 0.498834972093176 1.2146 0.8267 3000715 PK04_094078 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc3OCOc3c2)[C@H](OC(=O)Nc4ccc5OCOc5c4)[C@H]1OC(=O)Nc6ccc7OCOc7c6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 D19 compound treatment 0.739 0.76 1.79 0.741 0.75 2.06 0.032 0.0671373056994819 0.138311756291603 2.302 0.8426 3068063 PK04_094079 OCCCOc1ccc(cc1)C2=N[C@@]3(CO2)Cc4ccccc4N(Cc5ccccc5)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 D20 compound treatment -0.053 -0.0319 -0.08 0.1 0.109 0.3 0.087 0.122137305699482 0.251619052686383 0.2748 0.6901 3089662 PK04_094080 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccccc2c3ccccc3)[C@H](OC(=O)Nc4ccc5OCOc5c4)[C@H]1OC(=O)Nc6ccc7OCOc7c6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 D21 compound treatment 0.0 0.0211 0.05 0.387 0.396 1.09 0.125 0.160137305699482 0.329904093831867 0.8473 0.7446 3186506 PK04_094081 OCCCOc1ccc(cc1)C2=N[C@]3(CC=C)[C@H](O2)c4ccccc4N(Cc5ccccc5)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 D22 compound treatment 0.0 0.0211 0.05 0.429 0.438 1.2 -0.351 -0.315862694300518 -0.650719053148411 0.3477 0.254 3000716 PK04_094082 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(Oc3ccccc3)cc2)[C@H](OC(=O)Nc4ccc5OCOc5c4)[C@H]1OC(=O)Nc6ccc7OCOc7c6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 D23 compound treatment 0.118 0.139 0.33 0.194 0.203 0.56 0.2 0.235137305699482 0.484414043461113 0.7906 0.9785 3068064 PK04_094083 CC(C)(C)OC(=O)CC[C@]12N=C(O[C@@H]2c3ccccc3N(Cc4ccccc4)C1=O)c5ccc(OCCCO)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 D24 compound treatment 0.0 0.0211 0.05 0.407 0.416 1.14 0.464 0.499137305699482 1.02828906615606 1.2822 0.8336 3000811 PK04_094084 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccccc2)[C@H](OC(=O)Nc3ccccc3c4ccccc4)[C@H]1OC(=O)Nc5ccccc5c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 E01 mock treatment -0.378 -0.357 -0.84 0.063 0.0719 0.2 -0.424 -0.388862694300518 -0.80110873745421 -0.8331 -0.7077 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 E02 mock treatment -0.145 -0.124 -0.29 0.118 0.127 0.35 0.038 0.0731373056994819 0.150672552261942 0.1201 0.2508 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 E03 compound treatment 0.0 0.0211 0.05 0.353 0.362 0.99 0.406 0.441137305699482 0.908801371776108 1.1276 0.8364 3186507 PK04_094085 CN(C)C(=O)[C@]1(CCC(=O)OC(C)(C)C)N=C(O[C@@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 E04 compound treatment 0.065 0.0861 0.2 -0.042 -0.0331 -0.09 -0.255 -0.219862694300518 -0.452946317622977 -0.197 -0.3905 3186508 PK04_094086 COCCCNC(=O)[C@@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@H]1c3ccccc3)c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 E05 compound treatment -0.019 0.00212 0.0 0.1 0.109 0.3 -0.233 -0.197862694300518 -0.407623399065065 -0.0596 -0.1179 3068065 PK04_094087 CC(C)(C)OC(=O)CC[C@@]1(COC(=N1)c2ccc(OCCCO)cc2)C(=O)NCC(O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 E06 compound treatment -0.172 -0.151 -0.35 -0.138 -0.129 -0.35 0.0 0.0351373056994819 0.072387511116458 -0.3679 -0.7257 3186509 PK04_094088 NC(=O)[C@@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 E07 compound treatment -0.045 -0.0239 -0.06 0.174 0.183 0.5 0.0 0.0351373056994819 0.072387511116458 0.2996 0.5863 3068066 PK04_094089 CN(C)C(=O)[C@@]1(CCS(=O)(=O)c2ccccc2)COC(=N1)c3ccc(OCCCO)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 E08 compound treatment 0.014 0.0351 0.08 0.154 0.163 0.45 0.15 0.185137305699482 0.381407410374949 0.5264 0.8863 3186510 PK04_094090 OCCCOc1ccc(cc1)C2=N[C@](CC=C)([C@H](O2)c3ccccc3N=[N+]=[N-])C(=O)NCCN4CCOCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 E09 mock treatment 0.0 0.0211 0.05 0.136 0.145 0.4 0.4 0.435137305699482 0.896440575805768 0.7762 0.7903 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 E10 mock treatment 0.071 0.0921 0.22 0.208 0.217 0.6 -0.091 -0.0558626943005181 -0.11508456110036 0.4028 0.6249 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 E11 compound treatment 0.188 0.209 0.49 -0.047 -0.0381 -0.1 0.0 0.0351373056994819 0.072387511116458 0.2654 0.5224 3186511 PK04_094091 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCc5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 E12 compound treatment 0.118 0.139 0.33 0.19 0.199 0.55 0.095 0.130137305699482 0.268100113980169 0.6593 0.9539 3068067 PK04_094092 OCCCOc1ccc(cc1)C2=N[C@](CC=C)(CO2)C(=O)NCC(O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 E13 compound treatment 0.2 0.221 0.52 0.25 0.259 0.71 0.0 0.0351373056994819 0.072387511116458 0.7529 0.8514 3186512 PK04_094093 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3N=[N+]=[N-])([C@@H](O2)c4ccccc4)C(=O)NCC(O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 E14 compound treatment -0.133 -0.112 -0.26 0.313 0.322 0.88 0.121 0.156137305699482 0.321663563184974 0.5445 0.5571 3068068 PK04_094094 NC(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@H]1c3ccccc3)c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 E15 compound treatment -0.457 -0.436 -1.03 0.125 0.134 0.37 0.0 0.0351373056994819 0.072387511116458 -0.3377 -0.3093 3186513 PK04_094095 OCCCOc1ccc(cc1)C2=N[C@](CC=C)([C@H](O2)c3ccccc3)C(=O)NCCN4CCOCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 E16 compound treatment -0.225 -0.204 -0.48 -0.05 -0.0411 -0.11 -0.219 -0.183862694300518 -0.378781541800939 -0.5607 -0.9022 3068069 PK04_094096 CN(C)C(=O)[C@@]1(CCC(=O)OC(C)(C)C)N=C(O[C@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 E17 mock treatment 0.071 0.0921 0.22 0.0 0.00894 0.02 0.0 0.0351373056994819 0.072387511116458 0.1811 0.7881 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 E18 mock treatment -0.341 -0.32 -0.75 -0.259 -0.25 -0.69 -0.205 -0.169862694300518 -0.349939684536813 -1.0332 -0.959 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 E19 compound treatment 0.176 0.197 0.46 0.048 0.0569 0.16 0.182 0.217137305699482 0.447331655550094 0.6163 0.9296 3186514 PK04_094097 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])(CO2)C(=O)NCC(O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 E20 compound treatment -0.014 0.00712 0.02 0.04 0.0489 0.13 0.034 0.0691373056994819 0.142432021615049 0.1695 0.8624 3186515 PK04_094098 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)([C@H](O2)c4ccccc4)C(=O)NCc5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 E21 compound treatment 0.286 0.307 0.72 0.043 0.0519 0.14 0.238 0.273137305699482 0.562699084606597 0.8244 0.8895 3068070 PK04_094099 CN(C)C(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 E22 compound treatment 0.333 0.354 0.83 -0.083 -0.0741 -0.2 0.286 0.321137305699482 0.661585452369314 0.7454 0.6883 3186516 PK04_094100 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3CN=[N+]=[N-])([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCC(O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 E23 compound treatment 0.105 0.126 0.3 -0.114 -0.105 -0.29 -0.053 -0.0178626943005181 -0.0367995199548755 -0.0166 -0.04 3068071 PK04_094101 OCCCOc1ccc(cc1)C2=N[C@](CC=C)([C@H](O2)c3ccccc3)C(=O)N4CCOCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 E24 compound treatment 0.211 0.232 0.55 0.25 0.259 0.71 0.13 0.165137305699482 0.340204757140484 0.9225 0.9617 3186517 PK04_094102 COCCCNC(=O)[C@@]1(Cc2ccccc2)N=C(O[C@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 F01 mock treatment -0.28 -0.259 -0.61 0.125 0.134 0.37 0.08 0.115137305699482 0.23719812405432 -0.0022 -0.0029 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 F02 mock treatment -0.241 -0.22 -0.52 0.0 0.00894 0.02 -0.045 -0.0098626943005181 -0.0203184586610893 -0.2962 -0.5715 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 F03 compound treatment 0.0 0.0211 0.05 0.056 0.0649 0.18 -0.16 -0.124862694300518 -0.257233714759266 -0.0168 -0.053 3068072 PK04_094103 CN1C(=O)[C@]2(CCC(=O)OC(C)(C)C)N=C(O[C@@H]2c3ccccc13)c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 F04 compound treatment -0.111 -0.0899 -0.21 0.2 0.209 0.57 -0.033 0.0021373056994819 0.00440313327958996 0.2119 0.3464 3000813 PK04_094104 CCc1cccc(NC(=O)O[C@@H]2[C@@H](CO)O[C@H](OC)[C@H](OC(=O)Nc3ccccc3c4ccccc4)[C@H]2OC(=O)Nc5ccccc5c6ccccc6)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 F05 compound treatment -0.131 -0.11 -0.26 0.125 0.134 0.37 -0.094 -0.0588626943005181 -0.12126495908553 -0.0068 -0.0145 3186518 PK04_094105 CN1C(=O)[C@]2(CC=C)N=C(O[C@@H]2c3ccccc13)c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 F06 compound treatment 0.071 0.0921 0.22 -0.174 -0.165 -0.45 -0.022 0.0131373056994819 0.027064592558546 -0.1211 -0.2406 3000814 PK04_094106 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2cccc(F)c2)[C@H](OC(=O)Nc3ccccc3c4ccccc4)[C@H]1OC(=O)Nc5ccccc5c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 F07 compound treatment 0.154 0.175 0.41 -0.214 -0.205 -0.56 0.087 0.122137305699482 0.251619052686383 0.0578 0.0779 3186519 PK04_094107 OCCCOc1ccc(cc1)C2=N[C@]3(Cc4ccccc4CN(C(=O)c5ccccc5)C3=O)[C@H](O2)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 F08 compound treatment 0.063 0.0841 0.2 0.182 0.191 0.52 -0.394 -0.358862694300518 -0.739304757602512 -0.0097 -0.0104 3089667 PK04_094108 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(OC)cc2)[C@H](OC(=O)Nc3ccccc3c4ccccc4)[C@H]1OC(=O)Nc5ccccc5c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 F09 mock treatment 0.529 0.55 1.29 -0.192 -0.183 -0.5 0.056 0.0911373056994819 0.187754940172961 0.5652 0.4034 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 F10 mock treatment 0.2 0.221 0.52 0.344 0.353 0.97 0.053 0.0881373056994819 0.181574542187792 0.9651 0.8652 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 F11 compound treatment -0.05 -0.0289 -0.07 -0.132 -0.123 -0.34 0.3 0.335137305699482 0.69042730963344 0.1642 0.2127 3068073 PK04_094109 CC(C)(C)OC(=O)CC[C@@]12N=C(O[C@H]2c3ccccc3CN(C(=O)c4ccccc4)C1=O)c5ccc(OCCCO)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 F12 compound treatment 0.167 0.188 0.44 0.974 0.983 2.7 0.455 0.490137305699482 1.00974787220055 2.3978 0.822 3089654 PK04_094110 CCOC(=O)c1ccc(NC(=O)O[C@@H]2[C@@H](CO)O[C@H](OC)[C@H](OC(=O)Nc3ccccc3)[C@H]2OC(=O)Nc4ccccc4)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 F13 compound treatment -0.1 -0.0789 -0.19 0.067 0.0759 0.21 0.033 0.0681373056994819 0.140371888953326 0.0944 0.302 3186520 PK04_094111 OCCCOc1ccc(cc1)C2=N[C@@]3(CC=C)[C@@H](O2)c4ccccc4CN(C(=O)c5ccccc5)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 F14 compound treatment 0.0 0.0211 0.05 0.316 0.325 0.89 -0.222 -0.186862694300518 -0.384961939786109 0.3219 0.3307 3089708 PK04_094112 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(cc2)C(F)(F)F)[C@H](OC(=O)Nc3ccccc3c4ccccc4)[C@H]1OC(=O)Nc5ccccc5c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 F15 compound treatment -0.208 -0.187 -0.44 0.056 0.0649 0.18 0.2 0.235137305699482 0.484414043461113 0.1289 0.1901 3186521 PK04_094113 OCCCOc1ccc(cc1)C2=N[C@]3(Cc4ccccc4N(C(=O)c5ccccc5)C3=O)[C@H](O2)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 F16 compound treatment -0.31 -0.289 -0.68 0.037 0.0459 0.13 -0.161 -0.125862694300518 -0.259293847420989 -0.4692 -0.6355 3000817 PK04_094114 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2c(C)cccc2OC)[C@H](OC(=O)Nc3ccccc3c4ccccc4)[C@H]1OC(=O)Nc5ccccc5c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 F17 mock treatment -0.167 -0.146 -0.34 0.087 0.0959 0.26 -0.067 -0.0318626943005181 -0.0656413772190014 -0.0838 -0.1915 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 F18 mock treatment 0.071 0.0921 0.22 -0.182 -0.173 -0.48 0.136 0.171137305699482 0.352565553110823 0.0541 0.0859 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 F19 compound treatment 0.154 0.175 0.41 -0.3 -0.291 -0.8 0.25 0.285137305699482 0.587420676547277 0.1153 0.1073 3068074 PK04_094115 OCCCOc1ccc(cc1)C2=N[C@]3(Cc4ccccc4)[C@H](O2)c5ccccc5CN(Cc6ccccc6)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 F20 compound treatment -0.235 -0.214 -0.5 -0.038 -0.0291 -0.08 -0.316 -0.280862694300518 -0.578614409988097 -0.6707 -0.8699 3089709 PK04_094116 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc3OCOc3c2)[C@H](OC(=O)Nc4ccccc4c5ccccc5)[C@H]1OC(=O)Nc6ccccc6c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 F21 compound treatment 0.15 0.171 0.4 -0.053 -0.0441 -0.12 0.118 0.153137305699482 0.315483165199804 0.3447 0.6558 3186522 PK04_094117 OCCCOc1ccc(cc1)C2=N[C@@]3(CO2)Cc4ccccc4CN(Cc5ccccc5)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 F22 compound treatment -0.133 -0.112 -0.26 -0.222 -0.213 -0.59 0.235 0.270137305699482 0.556518686621428 -0.1686 -0.1985 3000821 PK04_094118 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccccc2c3ccccc3)[C@H](OC(=O)Nc4ccccc4c5ccccc5)[C@H]1OC(=O)Nc6ccccc6c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 F23 compound treatment 0.0 0.0211 0.05 0.24 0.249 0.68 0.167 0.202137305699482 0.416429665624245 0.664 0.8276 3186523 PK04_094119 CC(C)(C)OC(=O)CC[C@]12N=C(O[C@@H]2c3ccccc3CN(Cc4ccccc4)C1=O)c5ccc(OCCCO)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 F24 compound treatment 0.158 0.179 0.42 -0.108 -0.0991 -0.27 0.091 0.126137305699482 0.259859583333276 0.2362 0.418 3089711 PK04_094120 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(Oc3ccccc3)cc2)[C@H](OC(=O)Nc4ccccc4c5ccccc5)[C@H]1OC(=O)Nc6ccccc6c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 G01 compound treatment 0.211 0.232 0.55 0.524 0.533 1.46 0.034 0.0691373056994819 0.142432021615049 1.243 0.792 3068075 PK04_094121 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])(CO2)C(=O)N4CCOCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 G02 compound treatment -0.042 -0.0209 -0.05 0.703 0.712 1.96 0.038 0.0731373056994819 0.150672552261942 1.1881 0.6053 3186524 PK04_094122 COCCCNC(=O)[C@@]1(CCC(=O)OC(C)(C)C)COC(=N1)c2ccc(OCCCO)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 G03 mock treatment -0.16 -0.139 -0.33 -0.219 -0.21 -0.58 0.167 0.202137305699482 0.416429665624245 -0.2814 -0.3594 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 G04 mock treatment 0.12 0.141 0.33 0.057 0.0659 0.18 0.482 0.517137305699482 1.06537145406708 0.9114 0.8062 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 G05 compound treatment 0.793 0.814 1.92 -0.357 -0.348 -0.96 -0.076 -0.0408626943005181 -0.0841825711745108 0.505 0.2357 3186575 PK04_094123 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCCN5CCOCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 G06 compound treatment 0.12 0.141 0.33 0.067 0.0759 0.21 0.038 0.0731373056994819 0.150672552261942 0.3991 0.9502 3186576 PK04_094124 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3N=[N+]=[N-])([C@@H](O2)c4ccccc4)C(=O)NCCN5CCOCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 G07 compound treatment 0.368 0.389 0.92 1.3 1.31 3.15 -0.053 -0.0178626943005181 -0.0367995199548755 2.3236 0.7091 3068110 PK04_094125 OCCCOc1ccc(cc1)C2=N[C@@](CC=C)([C@@H](O2)c3ccccc3)C(=O)N4CCOCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 G08 compound treatment 0.5 0.521 1.23 0.615 0.624 1.71 0.35 0.385137305699482 0.793433942719604 2.1557 0.9572 3186577 PK04_094126 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCC(O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 G09 compound treatment -0.1 -0.0789 -0.19 0.372 0.381 1.05 0.625 0.660137305699482 1.3599704246935 1.2824 0.7429 3068111 PK04_094127 COCCCNC(=O)[C@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 G10 compound treatment 0.313 0.334 0.79 0.194 0.203 0.56 0.0 0.0351373056994819 0.072387511116458 0.8175 0.8459 3186578 PK04_094128 CN(C)C(=O)[C@]1(CC=C)N=C(O[C@@H]1c2ccccc2)c3ccc(OCCCO)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 G11 compound treatment 0.438 0.459 1.08 0.259 0.268 0.74 0.417 0.452137305699482 0.931462831055063 1.5864 0.9884 3186579 PK04_094129 COCCCNC(=O)[C@@]1(CC=C)N=C(O[C@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 G12 compound treatment 0.158 0.179 0.42 -0.059 -0.0501 -0.14 0.37 0.405137305699482 0.83463659595407 0.6457 0.6833 3068112 PK04_094130 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)([C@H](O2)c4ccccc4)C(=O)NCC(O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 G13 compound treatment -0.05 -0.0289 -0.07 0.571 0.58 1.59 0.5 0.535137305699482 1.1024538419781 1.5173 0.7826 3186580 PK04_094131 OCCCOc1ccc(cc1)C2=N[C@](CC=C)(CO2)C(=O)NCCN3CCOCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 G14 compound treatment -0.042 -0.0209 -0.05 0.324 0.333 0.91 -0.032 0.0031373056994819 0.00646326594131324 0.5036 0.5496 3186581 PK04_094132 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCc5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 G15 compound treatment 0.179 0.2 0.47 0.621 0.63 1.73 0.475 0.510137305699482 1.05095052543501 1.8779 0.9033 3068113 PK04_094133 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCC(O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 G16 compound treatment 0.038 0.0591 0.14 0.242 0.251 0.69 0.018 0.0531373056994819 0.109469899027477 0.5416 0.7608 3186582 PK04_094134 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)([C@H](O2)c4ccccc4)C(=O)N5CCOCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 G17 compound treatment 0.0 0.0211 0.05 0.063 0.0719 0.2 0.14 0.175137305699482 0.360806083757717 0.3511 0.8473 3186583 PK04_094135 OCCCOc1ccc(cc1)C2=N[C@@](CC=C)([C@@H](O2)c3ccccc3)C(=O)NCCN4CCOCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 G18 compound treatment -0.276 -0.255 -0.6 -0.033 -0.0241 -0.07 -0.116 -0.0808626943005181 -0.166587877643442 -0.4805 -0.7678 3068114 PK04_094136 NC(=O)[C@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 G19 mock treatment -0.048 -0.0269 -0.06 0.0 0.00894 0.02 -0.182 -0.146862694300518 -0.302556633317178 -0.197 -0.6354 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 G20 mock treatment 0.118 0.139 0.33 0.103 0.112 0.31 0.095 0.130137305699482 0.268100113980169 0.5213 0.9967 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 G21 compound treatment -0.292 -0.271 -0.64 0.225 0.234 0.64 0.045 0.0801373056994819 0.165093480894005 0.0985 0.1071 3186584 PK04_094137 OCCCOc1ccc(cc1)C2=N[C@@](CC=C)([C@@H](O2)c3ccccc3)C(=O)N4CCCCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 G22 compound treatment 0.294 0.315 0.74 0.31 0.319 0.88 0.208 0.243137305699482 0.500895104754899 1.2232 0.9767 3068115 PK04_094138 COCCCNC(=O)[C@@]1(CCC(=O)OC(C)(C)C)N=C(O[C@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 G23 compound treatment 0.059 0.0801 0.19 0.5 0.509 1.4 -0.071 -0.0358626943005181 -0.0738819078658945 0.8736 0.6182 3186585 PK04_094139 CN(C)C(=O)[C@@]1(CC=C)N=C(O[C@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 G24 compound treatment 0.389 0.41 0.96 -0.133 -0.124 -0.34 0.966 1.00113730569948 2.06247566234114 1.551 0.6737 3186586 PK04_094140 CC(C)(C)OC(=O)CC[C@@]1(COC(=N1)c2ccc(OCCCO)cc2)C(=O)NCc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 H01 compound treatment -0.043 -0.0219 -0.05 0.208 0.217 0.6 0.481 0.516137305699482 1.06331132140535 0.9283 0.7609 3068116 PK04_094141 CCCN1C(=O)[C@]2(Cc3ccccc3)N=C(O[C@@H]2c4ccccc14)c5ccc(OCCCO)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 H02 compound treatment -0.071 -0.0499 -0.12 0.548 0.557 1.53 0.35 0.385137305699482 0.793433942719604 1.2739 0.7373 3000914 PK04_094142 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccccc2)[C@H](OC(=O)Nc3ccccc3)[C@@H]1OC(=O)Nc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 H03 mock treatment 0.214 0.235 0.55 0.167 0.176 0.48 -0.125 -0.0898626943005181 -0.185129071598951 0.4916 0.6489 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 H04 mock treatment -0.04 -0.0189 -0.04 0.067 0.0759 0.21 -0.235 -0.199862694300518 -0.411743664388511 -0.1429 -0.3081 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 H05 compound treatment -0.194 -0.173 -0.41 0.29 0.299 0.82 0.302 0.337137305699482 0.694547574956887 0.6404 0.5569 3068117 PK04_094143 CCCN1C(=O)[C@]2(CC=C)N=C(O[C@@H]2c3ccccc13)c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 H06 compound treatment 0.061 0.0821 0.19 0.048 0.0569 0.16 0.919 0.954137305699482 1.96564942724015 1.3367 0.6747 3089723 PK04_094144 CCc1cccc(NC(=O)O[C@@H]2[C@@H](CO)O[C@H](OC)[C@@H](OC(=O)Nc3ccccc3)[C@H]2OC(=O)Nc4ccccc4)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 H07 compound treatment 0.158 0.179 0.42 0.107 0.116 0.32 0.029 0.0641373056994819 0.132131358306433 0.5035 0.9247 3186589 PK04_094145 CN1C(=O)[C@@]2(Cc3ccccc3)N=C(O[C@H]2c4ccccc14)c5ccc(OCCCO)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 H08 compound treatment 0.263 0.284 0.67 0.621 0.63 1.73 -0.026 0.0091373056994819 0.0188240619116529 1.3961 0.7524 3089724 PK04_094146 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2cccc(F)c2)[C@H](OC(=O)Nc3ccccc3)[C@@H]1OC(=O)Nc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 H09 compound treatment 0.15 0.171 0.4 0.189 0.198 0.54 -0.179 -0.143862694300518 -0.296376235332008 0.3753 0.5081 3186590 PK04_094147 OCCCOc1ccc(cc1)C2=N[C@@]3(CO2)Cc4ccccc4N(C(=O)c5ccccc5)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 H10 compound treatment 0.1 0.121 0.28 0.129 0.138 0.38 0.212 0.247137305699482 0.509135635401792 0.6773 0.9735 3000917 PK04_094148 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(OC)cc2)[C@H](OC(=O)Nc3ccccc3)[C@@H]1OC(=O)Nc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 H11 compound treatment -0.059 -0.0379 -0.09 0.133 0.142 0.39 -0.161 -0.125862694300518 -0.259293847420989 0.024 0.0504 3068119 PK04_094149 CC(C)(C)OC(=O)CC[C@]12N=C(O[C@@H]2c3ccccc3CN(C(=O)c4ccccc4)C1=O)c5ccc(OCCCO)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 H12 compound treatment 0.045 0.0661 0.16 0.3 0.309 0.85 0.041 0.0761373056994819 0.156852950247112 0.6705 0.7644 3089768 PK04_094150 CCOC(=O)c1ccc(NC(=O)O[C@@H]2[C@@H](CO)O[C@H](OC)[C@@H](OC(=O)Nc3ccccc3)[C@H]2OC(=O)Nc4ccccc4)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 H13 compound treatment 0.103 0.124 0.29 0.4 0.409 1.12 0.115 0.150137305699482 0.309302767214635 0.9959 0.8289 3186593 PK04_094151 OCCCOc1ccc(cc1)C2=N[C@]3(CC=C)[C@H](O2)c4ccccc4CN(C(=O)c5ccccc5)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 H14 compound treatment -0.222 -0.201 -0.47 0.452 0.461 1.27 0.756 0.791137305699482 1.62984780337925 1.3994 0.6609 3089763 PK04_094152 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(cc2)C(F)(F)F)[C@H](OC(=O)Nc3ccccc3)[C@@H]1OC(=O)Nc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 H15 compound treatment -0.036 -0.0149 -0.04 0.833 0.842 2.31 -0.048 -0.0128626943005181 -0.0264988566462592 1.3002 0.5619 3186594 PK04_094153 OCCCOc1ccc(cc1)C2=N[C@@]3(CCS(=O)(=O)c4ccccc4)[C@@H](O2)c5ccccc5CN(C(=O)c6ccccc6)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 H16 compound treatment -0.222 -0.201 -0.47 0.444 0.453 1.24 -0.103 -0.0678626943005181 -0.139806153041039 0.365 0.2727 3089764 PK04_094154 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2c(C)cccc2OC)[C@H](OC(=O)Nc3ccccc3)[C@@H]1OC(=O)Nc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 H17 compound treatment 0.148 0.169 0.4 0.441 0.45 1.24 0.0 0.0351373056994819 0.072387511116458 0.9853 0.7575 3068121 PK04_094155 OCCCOc1ccc(cc1)C2=N[C@@]3(CO2)Cc4ccccc4CN(C(=O)c5ccccc5)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 H18 compound treatment 0.0 0.0211 0.05 0.139 0.148 0.41 0.0 0.0351373056994819 0.072387511116458 0.3052 0.7338 3000919 PK04_094156 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc3OCOc3c2)[C@H](OC(=O)Nc4ccccc4)[C@@H]1OC(=O)Nc5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 H19 mock treatment 0.0 0.0211 0.05 0.071 0.0799 0.22 0.405 0.440137305699482 0.906741239114384 0.679 0.7268 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 H20 mock treatment 0.1 0.121 0.28 0.385 0.394 1.08 0.175 0.210137305699482 0.432910726918031 1.0394 0.8661 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 H21 compound treatment -0.1 -0.0789 -0.19 0.029 0.0379 0.1 -0.167 -0.131862694300518 -0.271654643391329 -0.2038 -0.5905 3068122 PK04_094157 CC(C)(C)OC(=O)CC[C@@]12N=C(O[C@H]2c3ccccc3N(Cc4ccccc4)C1=O)c5ccc(OCCCO)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 H22 compound treatment 0.278 0.299 0.7 0.103 0.112 0.31 0.929 0.964137305699482 1.98625075385738 1.7306 0.8127 3089766 PK04_094158 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccccc2c3ccccc3)[C@H](OC(=O)Nc4ccccc4)[C@@H]1OC(=O)Nc5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 H23 compound treatment -0.056 -0.0349 -0.08 0.313 0.322 0.88 0.207 0.242137305699482 0.498834972093176 0.7514 0.7374 3068123 PK04_094159 OCCCOc1ccc(cc1)C2=N[C@@]3(CC=C)[C@@H](O2)c4ccccc4CN(Cc5ccccc5)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 H24 compound treatment -0.069 -0.0479 -0.11 0.333 0.342 0.94 -0.041 -0.00586269430051811 -0.0120779280141962 0.4705 0.4971 3089769 PK04_094160 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccccc2)[C@H](OC(=O)Nc3ccc4OCOc4c3)[C@@H]1OC(=O)Nc5ccc6OCOc6c5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 I01 compound treatment 0.321 0.342 0.8 0.25 0.259 0.71 0.619 0.654137305699482 1.34760962872316 1.6535 0.9595 3186651 PK04_094161 COCCCNC(=O)[C@]1(CC=C)N=C(O[C@@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 I02 compound treatment 0.037 0.0581 0.14 0.375 0.384 1.05 0.118 0.153137305699482 0.315483165199804 0.8702 0.7842 3068124 PK04_094162 COCCCNC(=O)[C@@]1(CC=C)N=C(O[C@H]1c2ccccc2)c3ccc(OCCCO)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 I03 compound treatment -0.333 -0.312 -0.73 0.188 0.197 0.54 -0.05 -0.0148626943005181 -0.0306191219697057 -0.1288 -0.1412 3186652 PK04_094163 NC(=O)[C@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 I04 compound treatment -0.267 -0.246 -0.58 -0.01 -0.00106 0.0 -0.341 -0.305862694300518 -0.630117726531179 -0.6994 -0.8177 3068125 PK04_094164 OCCCOc1ccc(cc1)C2=N[C@@](CC=C)([C@@H](O2)c3ccccc3)C(=O)NCc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 I05 mock treatment 0.444 0.465 1.09 0.368 0.377 1.04 0.152 0.187137305699482 0.385527675698396 1.4523 0.9338 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 I06 mock treatment -0.382 -0.361 -0.85 0.364 0.373 1.02 0.027 0.0621373056994819 0.128011092982986 0.1754 0.1312 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 I07 compound treatment 0.111 0.132 0.31 0.238 0.247 0.68 -0.106 -0.0708626943005181 -0.145986551026209 0.4869 0.6403 3186653 PK04_094165 OCCCOc1ccc(cc1)C2=N[C@](CC=C)([C@H](O2)c3ccccc3CN=[N+]=[N-])C(=O)N4CCOCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 I08 compound treatment 0.133 0.154 0.36 -0.033 -0.0241 -0.07 0.231 0.266137305699482 0.548278155974534 0.4877 0.7383 3068126 PK04_094166 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)(CO2)C(=O)NCC(O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 I09 compound treatment 0.429 0.45 1.06 0.04 0.0489 0.13 0.565 0.600137305699482 1.23636246499011 1.4028 0.8588 3186654 PK04_094167 COCCCNC(=O)[C@]1(CCC(=O)OC(C)(C)C)N=C(O[C@@H]1c2ccccc2)c3ccc(OCCCO)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 I10 compound treatment 0.429 0.45 1.06 0.04 0.0489 0.13 0.217 0.252137305699482 0.519436298710409 0.9889 0.8331 3068572 PK04_094168 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3CN=[N+]=[N-])([C@@H](O2)c4ccccc4)C(=O)NCC(O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 I11 compound treatment 0.333 0.354 0.83 -0.083 -0.0741 -0.2 0.222 0.257137305699482 0.529736962019025 0.6693 0.664 3186655 PK04_094169 COCCCNC(=O)[C@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 I12 compound treatment -0.095 -0.0739 -0.17 0.316 0.325 0.89 0.083 0.118137305699482 0.24337852203949 0.5557 0.5901 3186656 PK04_094170 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)N5CCCCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 I13 compound treatment 0.034 0.0551 0.13 0.611 0.62 1.7 0.966 1.00113730569948 2.06247566234114 2.2491 0.8398 3068573 PK04_094171 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])(CO2)C(=O)N4CCCCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 I14 compound treatment -0.161 -0.14 -0.33 0.176 0.185 0.51 0.065 0.100137305699482 0.206296134128471 0.2225 0.3479 3186657 PK04_094172 CN(C)C(=O)[C@@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@H]1c3ccccc3)c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 I15 compound treatment 0.2 0.221 0.52 0.143 0.152 0.42 0.0 0.0351373056994819 0.072387511116458 0.5832 0.8692 3068574 PK04_094173 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCC(O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 I16 compound treatment -0.213 -0.192 -0.45 -0.1 -0.0911 -0.25 -0.209 -0.173862694300518 -0.358180215183706 -0.6119 -0.974 3186658 PK04_094174 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3CN=[N+]=[N-])([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)N5CCCCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 I17 compound treatment -0.104 -0.0829 -0.19 -0.253 -0.244 -0.67 -0.246 -0.210862694300518 -0.434405123667467 -0.7505 -0.9126 3186659 PK04_094175 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCc5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 I18 compound treatment 0.4 0.421 0.99 0.167 0.176 0.48 -0.021 0.0141373056994819 0.0291247252202693 0.8679 0.7871 3068575 PK04_094176 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3)([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)N5CCOCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 I19 compound treatment 0.25 0.271 0.64 0.053 0.0619 0.17 -0.192 -0.156862694300518 -0.323157959934411 0.2799 0.3809 3186660 PK04_094177 CN(C)C(=O)[C@]1(CCC(=O)OC(C)(C)C)N=C(O[C@@H]1c2ccccc2)c3ccc(OCCCO)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 I20 compound treatment -0.12 -0.0989 -0.23 0.125 0.134 0.37 -0.167 -0.131862694300518 -0.271654643391329 -0.0787 -0.1533 3068577 PK04_094178 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)N5CCCCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 I21 mock treatment -0.147 -0.126 -0.3 0.045 0.0539 0.15 0.172 0.207137305699482 0.426730328932861 0.161 0.298 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 I22 mock treatment -0.367 -0.346 -0.81 -0.478 -0.469 -1.29 0.0 0.0351373056994819 0.072387511116458 -1.1721 -0.7681 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 I23 compound treatment -0.073 -0.0519 -0.12 0.0 0.00894 0.02 -0.211 -0.175862694300518 -0.362300480507153 -0.2655 -0.6929 3186661 PK04_094179 OCCCOc1ccc(cc1)C2=N[C@@](CC=C)([C@@H](O2)c3ccccc3CN=[N+]=[N-])C(=O)NCCN4CCOCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 I24 compound treatment 0.529 0.55 1.29 -0.031 -0.0221 -0.06 0.316 0.351137305699482 0.723389432221013 1.1298 0.7614 3186662 PK04_094180 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])([C@H](O2)c4ccccc4)C(=O)NCc5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 J01 compound treatment 0.05 0.0711 0.17 -0.312 -0.303 -0.83 -0.208 -0.172862694300518 -0.356120082521983 -0.5898 -0.6404 3068611 PK04_094181 CN1C(=O)[C@@]2(CCS(=O)(=O)c3ccccc3)N=C(O[C@H]2c4ccccc14)c5ccc(OCCCO)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 J02 compound treatment 0.037 0.0581 0.14 0.368 0.377 1.04 0.105 0.140137305699482 0.288701440597402 0.8436 0.7783 3089770 PK04_094182 CCc1cccc(NC(=O)O[C@@H]2[C@@H](CO)O[C@H](OC)[C@@H](OC(=O)Nc3ccc4OCOc4c3)[C@H]2OC(=O)Nc5ccc6OCOc6c5)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 J03 compound treatment 0.762 0.783 1.84 0.526 0.535 1.47 0.143 0.178137305699482 0.366986481742886 2.1241 0.8906 3068612 PK04_094183 OCCCOc1ccc(cc1)C2=N[C@]3(CCS(=O)(=O)c4ccccc4)[C@H](O2)c5ccccc5CN(C(=O)c6ccccc6)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 J04 compound treatment 0.379 0.4 0.94 -0.206 -0.197 -0.54 -0.071 -0.0358626943005181 -0.0738819078658945 0.1882 0.1729 3001007 PK04_094184 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2cccc(F)c2)[C@H](OC(=O)Nc3ccc4OCOc4c3)[C@@H]1OC(=O)Nc5ccc6OCOc6c5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 J05 mock treatment -0.061 -0.0399 -0.09 0.346 0.355 0.98 -0.231 -0.195862694300518 -0.403503133741618 0.276 0.2604 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 J06 mock treatment 0.063 0.0841 0.2 0.167 0.176 0.48 0.208 0.243137305699482 0.500895104754899 0.6826 0.9431 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 J07 compound treatment -0.067 -0.0459 -0.11 0.321 0.33 0.91 0.889 0.924137305699482 1.90384544738845 1.5603 0.739 3186665 PK04_094185 CC(C)(C)OC(=O)CC[C@@]12N=C(O[C@H]2c3ccccc3CN(Cc4ccccc4)C1=O)c5ccc(OCCCO)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 J08 compound treatment 0.235 0.256 0.6 -0.043 -0.0341 -0.09 0.403 0.438137305699482 0.902620973790938 0.815 0.7482 3089771 PK04_094186 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(OC)cc2)[C@H](OC(=O)Nc3ccc4OCOc4c3)[C@@H]1OC(=O)Nc5ccc6OCOc6c5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 J09 compound treatment 0.158 0.179 0.42 0.107 0.116 0.32 0.0 0.0351373056994819 0.072387511116458 0.469 0.8796 3186666 PK04_094187 OCCCOc1ccc(cc1)C2=N[C@@]3(Cc4ccccc4N(C(=O)c5ccccc5)C3=O)[C@@H](O2)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 J10 compound treatment 0.125 0.146 0.34 -0.103 -0.0941 -0.26 0.0 0.0351373056994819 0.072387511116458 0.091 0.2088 3089776 PK04_094188 CCOC(=O)c1ccc(NC(=O)O[C@@H]2[C@@H](CO)O[C@H](OC)[C@@H](OC(=O)Nc3ccc4OCOc4c3)[C@H]2OC(=O)Nc5ccc6OCOc6c5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 J11 compound treatment 0.063 0.0841 0.2 0.0 0.00894 0.02 0.05 0.0851373056994819 0.175394144202622 0.2297 0.865 3068615 PK04_094189 CCCN1C(=O)[C@]2(COC(=N2)c3ccc(OCCCO)cc3)Cc4ccccc14 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 J12 compound treatment 0.3 0.321 0.76 -0.085 -0.0761 -0.21 0.368 0.403137305699482 0.830516330630623 0.795 0.6962 3001011 PK04_094190 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(cc2)C(F)(F)F)[C@H](OC(=O)Nc3ccc4OCOc4c3)[C@@H]1OC(=O)Nc5ccc6OCOc6c5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 J13 compound treatment -0.231 -0.21 -0.49 0.188 0.197 0.54 -0.158 -0.122862694300518 -0.253113449435819 -0.1188 -0.1532 3068616 PK04_094191 OCCCOc1ccc(cc1)C2=N[C@]3(Cc4ccccc4)[C@H](O2)c5ccccc5CN(C(=O)c6ccccc6)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 J14 compound treatment -0.143 -0.122 -0.29 0.0 0.00894 0.02 -0.143 -0.107862694300518 -0.22221145950997 -0.2796 -0.7691 3089772 PK04_094192 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2c(C)cccc2OC)[C@H](OC(=O)Nc3ccc4OCOc4c3)[C@@H]1OC(=O)Nc5ccc6OCOc6c5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 J15 compound treatment -0.265 -0.244 -0.57 0.176 0.185 0.51 0.026 0.0611373056994819 0.125950960321263 0.0349 0.0449 3068617 PK04_094193 OCCCOc1ccc(cc1)C2=N[C@@]3(Cc4ccccc4CN(C(=O)c5ccccc5)C3=O)[C@@H](O2)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 J16 compound treatment 0.595 0.616 1.45 0.0 0.00894 0.02 -0.056 -0.0208626943005181 -0.0429799179400454 0.8262 0.5697 3089773 PK04_094194 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc3OCOc3c2)[C@H](OC(=O)Nc4ccc5OCOc5c4)[C@@H]1OC(=O)Nc6ccc7OCOc7c6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 J17 compound treatment -0.26 -0.239 -0.56 0.222 0.231 0.63 0.529 0.564137305699482 1.16219768916807 0.7129 0.4956 3186732 PK04_094195 CN1C(=O)[C@]2(CCS(=O)(=O)c3ccccc3)N=C(O[C@@H]2c4ccccc14)c5ccc(OCCCO)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 J18 compound treatment -0.323 -0.302 -0.71 -0.095 -0.0861 -0.24 -0.118 -0.0828626943005181 -0.170708142966888 -0.6451 -0.8403 3089774 PK04_094196 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccccc2c3ccccc3)[C@H](OC(=O)Nc4ccc5OCOc5c4)[C@@H]1OC(=O)Nc6ccc7OCOc7c6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 J19 compound treatment 0.105 0.126 0.3 0.105 0.114 0.31 -0.196 -0.160862694300518 -0.331398490581304 0.1607 0.2955 3186733 PK04_094197 CCCN1C(=O)[C@@]2(Cc3ccccc13)N=C(O[C@H]2c4ccccc4)c5ccc(OCCCO)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 J20 compound treatment 0.0 0.0211 0.05 0.13 0.139 0.38 -0.357 -0.321862694300518 -0.663079849118751 -0.1337 -0.1744 3089775 PK04_094198 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(Oc3ccccc3)cc2)[C@H](OC(=O)Nc4ccc5OCOc5c4)[C@@H]1OC(=O)Nc6ccc7OCOc7c6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 J21 mock treatment 0.235 0.256 0.6 0.095 0.104 0.29 0.217 0.252137305699482 0.519436298710409 0.8127 0.9615 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 J22 mock treatment 0.067 0.0881 0.21 -0.095 -0.0861 -0.24 -0.053 -0.0178626943005181 -0.0367995199548755 -0.0381 -0.1203 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 J23 compound treatment 0.0 0.0211 0.05 -0.04 -0.0311 -0.09 0.105 0.140137305699482 0.288701440597402 0.1461 0.4788 3068619 PK04_094199 COC(=O)C1ON(C(=N1)c2ccc(OCCCO)cc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 J24 compound treatment 0.0 0.0211 0.05 0.05 0.0589 0.16 0.435 0.470137305699482 0.968545218966082 0.6814 0.693 3089828 PK04_094200 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccccc2)[C@H](OC(=O)Nc3ccccc3c4ccccc4)[C@@H]1OC(=O)Nc5ccccc5c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 K01 compound treatment -0.333 -0.312 -0.73 0.364 0.373 1.02 0.654 0.689137305699482 1.41971427188348 0.9877 0.5203 3068620 PK04_094201 COCCCNC(=O)[C@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@@H]1c3ccccc3)c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 K02 compound treatment -0.12 -0.0989 -0.23 0.059 0.0679 0.19 0.0 0.0351373056994819 0.072387511116458 0.0153 0.0498 3186736 PK04_094202 OCCCOc1ccc(cc1)C2=N[C@@](CC=C)([C@@H](O2)c3ccccc3CN=[N+]=[N-])C(=O)N4CCCCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 K03 compound treatment -0.115 -0.0939 -0.22 0.194 0.203 0.56 -0.34 -0.304862694300518 -0.628057593869455 -0.1682 -0.1936 3186737 PK04_094203 CN(C)C(=O)[C@]1(Cc2ccccc2)N=C(O[C@@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 K04 compound treatment 0.143 0.164 0.39 0.0 0.00894 0.02 -0.328 -0.292862694300518 -0.603336001928776 -0.1112 -0.1552 3068660 PK04_094204 CN(C)C(=O)[C@@]1(CCC(=O)OC(C)(C)C)N=C(O[C@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 K05 compound treatment -0.077 -0.0559 -0.13 -0.051 -0.0421 -0.12 -0.167 -0.131862694300518 -0.271654643391329 -0.2995 -0.9267 3186738 PK04_094205 OCCCOc1ccc(cc1)C2=N[C@@](CCS(=O)(=O)c3ccccc3)([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCC(O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 K06 compound treatment -0.074 -0.0529 -0.12 0.519 0.528 1.45 0.238 0.273137305699482 0.562699084606597 1.0906 0.6987 3068661 PK04_094206 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)(CO2)C(=O)N4CCOCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 K07 mock treatment 0.0 0.0211 0.05 0.0 0.00894 0.02 0.263 0.298137305699482 0.614202401149679 0.3975 0.6445 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 K08 mock treatment 0.056 0.0771 0.18 0.033 0.0419 0.12 0.087 0.122137305699482 0.251619052686383 0.3166 0.9566 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 K09 compound treatment 0.471 0.492 1.16 0.161 0.17 0.47 0.4 0.435137305699482 0.896440575805768 1.4556 0.9471 3186739 PK04_094207 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCc5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 K10 compound treatment 0.105 0.126 0.3 0.056 0.0649 0.18 0.12 0.155137305699482 0.319603430523251 0.4588 0.9738 3186740 PK04_094208 OCCCOc1ccc(cc1)C2=N[C@@](CC=C)([C@@H](O2)c3ccccc3CN=[N+]=[N-])C(=O)NCC(O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 K11 compound treatment 0.333 0.354 0.83 0.241 0.25 0.69 0.32 0.355137305699482 0.731629962867906 1.2999 0.9967 3068664 PK04_094209 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)N5CCCCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 K12 compound treatment 0.125 0.146 0.34 0.143 0.152 0.42 0.345 0.380137305699482 0.783133279410988 0.8916 0.9369 3186741 PK04_094210 COCCCNC(=O)[C@@]1(Cc2ccccc2)N=C(O[C@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 K13 compound treatment 0.167 0.188 0.44 0.412 0.421 1.16 0.125 0.160137305699482 0.329904093831867 1.1138 0.869 3068666 PK04_094211 CN(C)C(=O)[C@@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 K14 compound treatment 0.391 0.412 0.97 0.421 0.43 1.18 0.3 0.335137305699482 0.69042730963344 1.6404 0.9782 3186742 PK04_094212 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])(CO2)C(=O)NCc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 K15 mock treatment -0.111 -0.0899 -0.21 0.05 0.0589 0.16 -0.034 0.00113730569948189 0.00234300061786669 -0.0272 -0.1022 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 K16 mock treatment 0.417 0.438 1.03 0.0 0.00894 0.02 -0.114 -0.0788626943005181 -0.162467612319995 0.5154 0.4939 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 K17 compound treatment 0.417 0.438 1.03 -0.083 -0.0741 -0.2 -0.085 -0.0498626943005181 -0.10272376513002 0.4183 0.3962 3186743 PK04_094213 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3N=[N+]=[N-])([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCCN5CCOCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 K18 compound treatment 0.647 0.668 1.57 0.455 0.464 1.27 0.333 0.368137305699482 0.758411687470308 2.0813 0.9631 3068667 PK04_094214 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3CN=[N+]=[N-])([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCc5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 K19 compound treatment 0.143 0.164 0.39 0.273 0.282 0.77 0.036 0.0711373056994819 0.146552286938496 0.7548 0.8598 3186744 PK04_094215 CC(C)(C)OC(=O)CC[C@@]1(N=C(O[C@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)N4CCOCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 K20 compound treatment 0.111 0.132 0.31 0.24 0.249 0.68 0.021 0.0561373056994819 0.115650297012647 0.6411 0.8434 3186745 PK04_094216 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCc5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 K21 compound treatment 0.389 0.41 0.96 0.0 0.00894 0.02 0.111 0.146137305699482 0.301062236567742 0.745 0.7369 3068668 PK04_094217 OCCCOc1ccc(cc1)C2=N[C@](CC=C)([C@H](O2)c3ccccc3)C(=O)N4CCCCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 K22 compound treatment 0.4 0.421 0.99 -0.069 -0.0601 -0.17 0.421 0.456137305699482 0.939703361701956 1.0192 0.741 3186746 PK04_094218 CN(C)C(=O)[C@@]1(Cc2ccccc2)N=C(O[C@H]1c3ccccc3)c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 K23 mock treatment -0.176 -0.155 -0.36 -0.08 -0.0711 -0.2 2.4 2.43513730569948 3.02447185138259 1.4231 0.4662 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 K24 mock treatment 0.0 0.0211 0.05 0.286 0.295 0.81 0.429 0.464137305699482 0.956184422995743 1.0486 0.836 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 L01 compound treatment 0.391 0.412 0.97 0.667 0.676 1.86 0.462 0.497137305699482 1.02416880083261 2.2234 0.9534 3068669 PK04_094219 CCOC(=O)N1C(N=C(N1C(=O)OCC)c2ccc(OCCCO)cc2)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 L02 compound treatment 0.16 0.181 0.43 0.3 0.309 0.85 -0.076 -0.0408626943005181 -0.0841825711745108 0.6875 0.721 3001020 PK04_094220 CCc1cccc(NC(=O)O[C@@H]2[C@@H](CO)O[C@H](OC)[C@@H](OC(=O)Nc3ccccc3c4ccccc4)[C@H]2OC(=O)Nc5ccccc5c6ccccc6)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 L03 compound treatment 0.103 0.124 0.29 0.5 0.509 1.4 -0.133 -0.0978626943005181 -0.201610132892737 0.8596 0.5958 3068670 PK04_094221 COCCCNC(=O)C1ON(C(=N1)c2ccc(OCCCO)cc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 L04 compound treatment -0.214 -0.193 -0.45 0.321 0.33 0.91 -0.059 -0.0238626943005181 -0.0491603159252152 0.2331 0.2296 3089829 PK04_094222 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2cccc(F)c2)[C@H](OC(=O)Nc3ccccc3c4ccccc4)[C@@H]1OC(=O)Nc5ccccc5c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 L05 compound treatment 0.346 0.367 0.86 0.364 0.373 1.02 -0.073 -0.0378626943005181 -0.078002173189341 1.0452 0.7786 3186813 PK04_094223 OCCCOc1ccc(cc1)C2=NC(ON2c3ccccc3)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 L06 compound treatment 0.08 0.101 0.24 0.129 0.138 0.38 0.094 0.129137305699482 0.266039981318446 0.5098 0.9792 3001022 PK04_094224 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(OC)cc2)[C@H](OC(=O)Nc3ccccc3c4ccccc4)[C@@H]1OC(=O)Nc5ccccc5c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 L07 mock treatment 0.15 0.171 0.4 0.111 0.12 0.33 0.219 0.254137305699482 0.523556564033855 0.725 0.9822 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 L08 mock treatment 0.0 0.0211 0.05 0.423 0.432 1.19 -0.283 -0.247862694300518 -0.510630032151229 0.4191 0.3241 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 L09 compound treatment -0.15 -0.129 -0.3 -0.091 -0.0821 -0.23 -0.233 -0.197862694300518 -0.407623399065065 -0.5406 -0.9726 3067926 PK04_094225 COC(=O)[C@]1(CO)N=C(O[C@@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 L10 compound treatment 0.278 0.299 0.7 -0.125 -0.116 -0.32 0.071 0.106137305699482 0.21865693009881 0.3484 0.4339 3089768 PK04_094226 CCOC(=O)c1ccc(NC(=O)O[C@@H]2[C@@H](CO)O[C@H](OC)[C@@H](OC(=O)Nc3ccccc3)[C@H]2OC(=O)Nc4ccccc4)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 L11 compound treatment 1.737 1.76 3.06 -0.125 -0.116 -0.32 0.167 0.202137305699482 0.416429665624245 1.8257 0.5872 3186815 PK04_094227 COC(=O)[C@]1(CO)N=C(O[C@@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 L12 compound treatment 0.133 0.154 0.36 0.269 0.278 0.76 0.167 0.202137305699482 0.416429665624245 0.8907 0.9451 3089830 PK04_094228 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(cc2)C(F)(F)F)[C@H](OC(=O)Nc3ccccc3c4ccccc4)[C@@H]1OC(=O)Nc5ccccc5c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 L13 compound treatment -0.069 -0.0479 -0.11 0.048 0.0569 0.16 0.043 0.0781373056994819 0.160973215570559 0.1182 0.4708 3067927 PK04_094229 OCCCOc1ccc(cc1)C2=NC(ON2c3ccccc3)C(=O)NCC(O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 L14 compound treatment 0.19 0.211 0.5 0.212 0.221 0.61 -0.229 -0.193862694300518 -0.399382868418172 0.4067 0.462 3089831 PK04_094230 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2c(C)cccc2OC)[C@H](OC(=O)Nc3ccccc3c4ccccc4)[C@@H]1OC(=O)Nc5ccccc5c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 L15 mock treatment 0.042 0.0631 0.15 -0.069 -0.0601 -0.17 -0.108 -0.0728626943005181 -0.150106816349656 -0.0962 -0.359 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 L16 mock treatment -0.111 -0.0899 -0.21 0.294 0.303 0.83 -0.078 -0.0428626943005181 -0.0883028364979574 0.3075 0.3562 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 L17 compound treatment -0.107 -0.0859 -0.2 -0.195 -0.186 -0.51 -0.317 -0.281862694300518 -0.58067454264982 -0.7471 -0.9343 3067928 PK04_094231 OCCCOc1ccc(cc1)C2=NC(ON2c3ccccc3)C(=O)NCc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 L18 compound treatment 0.571 0.592 1.39 0.0 0.00894 0.02 0.909 0.944137305699482 1.94504810062291 1.9414 0.8114 3001180 PK04_094232 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc3OCOc3c2)[C@H](OC(=O)Nc4ccccc4c5ccccc5)[C@@H]1OC(=O)Nc6ccccc6c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 L19 compound treatment 0.111 0.132 0.31 0.192 0.201 0.55 -0.077 -0.0418626943005181 -0.0862427038362341 0.4484 0.7013 3067929 PK04_094233 OCCCOc1ccc(cc1)C2=NC(ON2c3ccccc3)C(=O)NCCN4CCOCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 L20 compound treatment 0.059 0.0801 0.19 0.107 0.116 0.32 0.042 0.0771373056994819 0.158913082908836 0.3845 0.9545 3001092 PK04_094234 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccccc2c3ccccc3)[C@H](OC(=O)Nc4ccccc4c5ccccc5)[C@@H]1OC(=O)Nc6ccccc6c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 L21 compound treatment 0.278 0.299 0.7 0.023 0.0319 0.09 0.208 0.243137305699482 0.500895104754899 0.7461 0.8594 3067930 PK04_094235 OCCCOc1ccc(cc1)C2=NC(ON2c3ccccc3)C(=O)N4CCCCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 L22 compound treatment 0.05 0.0711 0.17 -0.216 -0.207 -0.57 0.333 0.368137305699482 0.758411687470308 0.206 0.214 3001093 PK04_094236 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(Oc3ccccc3)cc2)[C@H](OC(=O)Nc4ccccc4c5ccccc5)[C@@H]1OC(=O)Nc6ccccc6c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 L23 mock treatment 0.176 0.197 0.46 -0.108 -0.0991 -0.27 -0.083 -0.0478626943005181 -0.0986034998065738 0.0537 0.0981 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 L24 mock treatment -0.28 -0.259 -0.61 -0.097 -0.0881 -0.24 0.231 0.266137305699482 0.548278155974534 -0.1748 -0.2045 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 M01 compound treatment 0.074 0.0951 0.22 0.2 0.209 0.57 0.0 0.0351373056994819 0.072387511116458 0.5025 0.8099 3067931 PK04_094237 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3CN=[N+]=[N-])([C@@H](O2)c4ccccc4)C(=O)N5CCOCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 M02 compound treatment 0.154 0.175 0.41 0.294 0.303 0.83 -0.234 -0.198862694300518 -0.409683531726788 0.4819 0.4747 3186821 PK04_094238 COCCCNC(=O)[C@]1(CC=C)N=C(O[C@@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 M03 compound treatment -0.081 -0.0599 -0.14 0.05 0.0589 0.16 -0.216 -0.180862694300518 -0.372601143815769 -0.2029 -0.472 3067933 PK04_094239 NC(=O)[C@@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@H]1c3ccccc3)c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 M04 compound treatment -0.28 -0.259 -0.61 0.36 0.369 1.01 -0.276 -0.240862694300518 -0.496209103519166 -0.0528 -0.0412 3186822 PK04_094240 CC(C)(C)OC(=O)CC[C@@]1(COC(=N1)c2ccc(OCCCO)cc2)C(=O)NCCN3CCOCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 M05 compound treatment -0.111 -0.0899 -0.21 -0.2 -0.191 -0.52 0.035 0.0701373056994819 0.144492154276773 -0.3417 -0.5851 3067934 PK04_094241 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)(CO2)C(=O)NCCN4CCOCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 M06 compound treatment -0.085 -0.0639 -0.15 0.175 0.184 0.51 0.143 0.178137305699482 0.366986481742886 0.4169 0.649 3186823 PK04_094242 CC(C)(C)OC(=O)CC[C@@]1(N=C(O[C@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 M07 compound treatment 0.3 0.321 0.76 -0.158 -0.149 -0.41 0.344 0.379137305699482 0.781073146749264 0.6506 0.5603 3186824 PK04_094243 CN(C)C(=O)[C@]1(Cc2ccccc2)N=C(O[C@@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 M08 compound treatment -0.091 -0.0699 -0.16 0.043 0.0519 0.14 0.048 0.0831373056994819 0.171273878879175 0.0864 0.3118 3186825 PK04_094244 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3N=[N+]=[N-])([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCC(O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 M09 mock treatment -0.156 -0.135 -0.32 0.429 0.438 1.2 -0.118 -0.0828626943005181 -0.170708142966888 0.413 0.3288 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 M10 mock treatment -0.241 -0.22 -0.52 -0.354 -0.345 -0.95 -0.174 -0.138862694300518 -0.286075572023392 -1.0112 -0.9051 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 M11 compound treatment 0.235 0.256 0.6 0.0 0.00894 0.02 -0.125 -0.0898626943005181 -0.185129071598951 0.2552 0.4045 3067981 PK04_094245 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])([C@H](O2)c4ccccc4)C(=O)N5CCCCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 M12 compound treatment -0.053 -0.0319 -0.08 0.0 0.00894 0.02 0.091 0.126137305699482 0.259859583333276 0.1209 0.4452 3186826 PK04_094246 NC(=O)[C@@]1(CCS(=O)(=O)c2ccccc2)COC(=N1)c3ccc(OCCCO)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 M13 mock treatment -0.375 -0.354 -0.83 -0.091 -0.0821 -0.23 -0.143 -0.107862694300518 -0.22221145950997 -0.7391 -0.8299 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 M14 mock treatment -0.062 -0.0409 -0.1 0.0 0.00894 0.02 -0.128 -0.0928626943005181 -0.191309469584121 -0.1518 -0.7043 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 M15 compound treatment -0.124 -0.103 -0.24 -0.059 -0.0501 -0.14 -0.231 -0.195862694300518 -0.403503133741618 -0.4521 -0.9223 3067982 PK04_094247 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])(CO2)C(=O)NCc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 M16 compound treatment -0.286 -0.265 -0.62 0.0 0.00894 0.02 -0.194 -0.158862694300518 -0.327278225257857 -0.5345 -0.759 3186827 PK04_094248 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3)([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)N5CCCCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 M17 compound treatment -0.256 -0.235 -0.55 -0.22 -0.211 -0.58 -0.023 0.0121373056994819 0.0250044598968227 -0.6394 -0.7978 3067983 PK04_094249 CN(C)C(=O)[C@]1(Cc2ccccc2)N=C(O[C@@H]1c3ccccc3)c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 M18 compound treatment -0.231 -0.21 -0.49 0.074 0.0829 0.23 -0.338 -0.302862694300518 -0.623937328546009 -0.5137 -0.6207 3186828 PK04_094250 NC(=O)[C@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 M19 compound treatment 0.375 0.396 0.93 0.105 0.114 0.31 0.1 0.135137305699482 0.278400777288785 0.8795 0.8608 3186829 PK04_094251 CN(C)C(=O)[C@]1(CC=C)N=C(O[C@@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 M20 compound treatment 1.0 1.02 2.4 -0.192 -0.183 -0.5 0.136 0.171137305699482 0.352565553110823 1.3 0.5243 3067984 PK04_094252 NC(=O)[C@@]1(Cc2ccccc2)N=C(O[C@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 M21 compound treatment 0.0 0.0211 0.05 0.238 0.247 0.68 -0.254 -0.218862694300518 -0.450886184961254 0.1601 0.1962 3186907 PK04_094253 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCc5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 M22 compound treatment 0.167 0.188 0.44 0.083 0.0919 0.25 0.05 0.0851373056994819 0.175394144202622 0.5026 0.9327 3067985 PK04_094254 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3)([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)N5CCCCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 M23 compound treatment -0.059 -0.0379 -0.09 0.269 0.278 0.76 -0.036 -8.62694300518101E-4 -0.00177726470557985 0.3885 0.5052 3186908 PK04_094255 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3N=[N+]=[N-])([C@@H](O2)c4ccccc4)C(=O)N5CCOCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 M24 compound treatment -0.105 -0.0839 -0.2 0.045 0.0539 0.15 0.208 0.243137305699482 0.500895104754899 0.2608 0.4671 3186909 PK04_094256 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)N5CCOCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 N01 compound treatment 0.08 0.101 0.24 0.125 0.134 0.37 0.074 0.109137305699482 0.22483732808398 0.4796 0.9738 3067986 PK04_094257 OCCCOc1ccc(cc1)C2=NC(ON2c3ccccc3)C(=O)N4CCOCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 N02 compound treatment -0.174 -0.153 -0.36 -0.062 -0.0531 -0.15 -0.176 -0.140862694300518 -0.290195837346838 -0.4594 -0.948 3186910 PK04_094258 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)CCc2ccccc2)[C@@H]3OC(=O)[C@@H](Cc4ccccc4)C/C=C/C[C@H](Cc5ccccc5)C(=O)O[C@@H]13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 N03 compound treatment -0.212 -0.191 -0.45 0.063 0.0719 0.2 1.636 1.67113730569948 2.64410887812774 1.3815 0.5137 3067987 PK04_094259 CN(C)C(=O)C1ON(C(=N1)c2ccc(OCCCO)cc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 N04 compound treatment 1.261 1.28 2.68 0.087 0.0959 0.26 -0.182 -0.146862694300518 -0.302556633317178 1.5258 0.5627 3186911 PK04_094260 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)c2ccc(Br)cc2)[C@@H]3OC(=O)[C@@H](Cc4ccccc4)C/C=C/C[C@H](Cc5ccccc5)C(=O)O[C@@H]13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 N05 compound treatment -0.551 -0.53 -1.25 -0.05 -0.0411 -0.11 0.032 0.0671373056994819 0.138311756291603 -0.705 -0.5598 3414052 PK04_094261 COC(=O)[C@@H]1N=C(O[C@@H]1C)c2ccc(OCCCO)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 N06 compound treatment -0.158 -0.137 -0.32 -0.091 -0.0821 -0.23 0.0 0.0351373056994819 0.072387511116458 -0.2743 -0.6862 3186912 PK04_094262 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)c2c(OC)cccc2OC)[C@@H]3OC(=O)[C@@H](Cc4ccccc4)C/C=C/C[C@H](Cc5ccccc5)C(=O)O[C@@H]13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 N07 compound treatment 0.0 0.0211 0.05 -0.05 -0.0411 -0.11 0.038 0.0731373056994819 0.150672552261942 0.0505 0.2596 3186913 PK04_094263 OCC(NS(=O)(=O)c1ccc(Br)cc1)C=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 N08 compound treatment 0.133 0.154 0.36 0.261 0.27 0.74 -0.34 -0.304862694300518 -0.628057593869455 0.275 0.2651 1952953 PK04_094264 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccccc2)[C@@H]3OC(=O)[C@@H](Cc4ccccc4)C/C=C/C[C@H](Cc5ccccc5)C(=O)O[C@@H]13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 N09 mock treatment 0.125 0.146 0.34 -0.042 -0.0331 -0.09 0.138 0.173137305699482 0.35668581843427 0.3519 0.6988 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 N10 mock treatment 0.143 0.164 0.39 0.0 0.00894 0.02 0.056 0.0911373056994819 0.187754940172961 0.3455 0.8034 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 N11 compound treatment 0.0 0.0211 0.05 -0.12 -0.111 -0.31 0.211 0.246137305699482 0.507075502740069 0.1453 0.2446 3068027 PK04_094265 CC(=O)OC[C@H](C=C)N(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(Br)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 N12 compound treatment 0.778 0.799 1.88 0.048 0.0569 0.16 0.195 0.230137305699482 0.474113380152497 1.4494 0.7452 3186914 PK04_094266 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2cccc(F)c2)[C@@H]3OC(=O)[C@@H](Cc4ccccc4)C/C=C/C[C@H](Cc5ccccc5)C(=O)O[C@@H]13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 N13 mock treatment -0.053 -0.0319 -0.08 0.063 0.0719 0.2 -0.107 -0.0718626943005181 -0.148046683687932 -0.0146 -0.0567 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 N14 mock treatment -0.087 -0.0659 -0.15 -0.062 -0.0531 -0.15 -0.1 -0.0648626943005181 -0.133625755055869 -0.2508 -0.9982 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 N15 compound treatment 0.296 0.317 0.75 0.118 0.127 0.35 1.1 1.13513730569948 2.2316227148271 1.9205 0.8074 3068028 PK04_094267 CC(=O)OC[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 N16 compound treatment -0.222 -0.201 -0.47 -0.045 -0.0361 -0.1 -0.186 -0.150862694300518 -0.310797163964071 -0.5095 -0.8872 3186915 PK04_094268 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(OC)cc2)[C@@H]3OC(=O)[C@@H](Cc4ccccc4)C/C=C/C[C@H](Cc5ccccc5)C(=O)O[C@@H]13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 N17 compound treatment -0.534 -0.513 -1.21 -0.143 -0.134 -0.37 -0.222 -0.186862694300518 -0.384961939786109 -1.1315 -0.8579 3068029 PK04_094269 CC(=O)OC[C@H](NS(=O)(=O)c1ccc(Br)cc1)C=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 N18 compound treatment -0.145 -0.124 -0.29 -0.03 -0.0211 -0.06 -0.025 0.0101373056994819 0.0208841945733762 -0.1896 -0.6366 1952947 PK04_094270 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc3OCOc3c2)[C@@H]4OC(=O)[C@@H](Cc5ccccc5)C/C=C/C[C@H](Cc6ccccc6)C(=O)O[C@@H]14 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 N19 compound treatment 0.389 0.41 0.96 -0.095 -0.0861 -0.24 -0.227 -0.191862694300518 -0.395262603094725 0.1923 0.1799 3068030 PK04_094271 OC[C@H](NS(=O)(=O)c1ccc(Br)cc1)C=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 N20 compound treatment 0.143 0.164 0.39 0.0 0.00894 0.02 0.037 0.0721373056994819 0.148612419600219 0.3229 0.7791 3186916 PK04_094272 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(Br)cc2)[C@@H]3OC(=O)[C@@H](Cc4ccccc4)C/C=C/C[C@H](Cc5ccccc5)C(=O)O[C@@H]13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 N21 compound treatment -0.182 -0.161 -0.38 0.034 0.0429 0.12 0.122 0.157137305699482 0.323723695846698 0.0365 0.0713 3068031 PK04_094273 CC(=O)OC[C@@H](C=C)N(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(Br)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 N22 compound treatment 0.067 0.0881 0.21 -0.074 -0.0651 -0.18 0.111 0.146137305699482 0.301062236567742 0.1903 0.4677 1952944 PK04_094274 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(C#N)cc2)[C@@H]3OC(=O)[C@@H](Cc4ccccc4)C/C=C/C[C@H](Cc5ccccc5)C(=O)O[C@@H]13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 N23 compound treatment 0.0 0.0211 0.05 -0.029 -0.0201 -0.06 0.0 0.0351373056994819 0.072387511116458 0.0387 0.3729 3186917 PK04_094275 CC(=O)OC[C@H](C=C)N(Cc1ccc(cc1)[N+](=O)[O-])S(=O)(=O)c2ccc(Br)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 N24 compound treatment -0.136 -0.115 -0.27 -0.143 -0.134 -0.37 0.093 0.128137305699482 0.263979848656723 -0.2163 -0.4099 3413982 PK04_094276 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)CCc2ccccc2)[C@@H]3OC(=O)[C@H](Cc4ccccc4)C/C=C/C[C@@H](Cc5ccccc5)C(=O)O[C@@H]13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 O01 compound treatment 0.0 0.0211 0.05 0.2 0.209 0.57 0.474 0.509137305699482 1.04889039277329 0.9657 0.8069 3068032 PK04_094277 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCc5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 O02 compound treatment -0.105 -0.0839 -0.2 0.263 0.272 0.75 0.211 0.246137305699482 0.507075502740069 0.6102 0.6602 3186919 PK04_094278 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)N5CCCCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 O03 compound treatment 0.08 0.101 0.24 -0.048 -0.0391 -0.11 -0.212 -0.176862694300518 -0.364360613168876 -0.135 -0.3012 3068033 PK04_094279 NC(=O)[C@@]1(CC=C)COC(=N1)c2ccc(OCCCO)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 O04 compound treatment 0.081 0.102 0.24 0.543 0.552 1.52 0.48 0.515137305699482 1.06125118874363 1.627 0.8717 3186920 PK04_094280 OCCCOc1ccc(cc1)C2=N[C@](CC=C)([C@H](O2)c3ccccc3CN=[N+]=[N-])C(=O)NCC(O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 O05 compound treatment -0.156 -0.135 -0.32 0.565 0.574 1.58 0.5 0.535137305699482 1.1024538419781 1.3638 0.6993 3068035 PK04_094281 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3CN=[N+]=[N-])([C@@H](O2)c4ccccc4)C(=O)N5CCCCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 O06 compound treatment -0.279 -0.258 -0.61 -0.25 -0.241 -0.66 0.238 0.273137305699482 0.562699084606597 -0.4078 -0.3847 3186921 PK04_094282 CN(C)C(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])COC(=N1)c3ccc(OCCCO)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 O07 compound treatment 0.286 0.307 0.72 -0.071 -0.0621 -0.17 0.226 0.261137305699482 0.537977492665918 0.6293 0.6864 3186922 PK04_094283 CN(C)C(=O)[C@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@@H]1c3ccccc3)c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 O08 compound treatment 0.278 0.299 0.7 0.633 0.642 1.76 0.386 0.421137305699482 0.867598718541642 1.9256 0.9223 3068037 PK04_094284 CN(C)C(=O)[C@@]1(Cc2ccccc2)COC(=N1)c3ccc(OCCCO)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 O09 compound treatment 0.211 0.232 0.55 0.161 0.17 0.47 0.222 0.257137305699482 0.529736962019025 0.8907 0.9978 3186923 PK04_094285 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3)([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)N5CCOCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 O10 compound treatment 0.2 0.221 0.52 -0.062 -0.0531 -0.15 0.421 0.456137305699482 0.939703361701956 0.7587 0.7 3068038 PK04_094286 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3N=[N+]=[N-])([C@@H](O2)c4ccccc4)C(=O)N5CCCCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 O11 mock treatment 0.25 0.271 0.64 0.154 0.163 0.45 -0.071 -0.0358626943005181 -0.0738819078658945 0.5841 0.7462 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 O12 mock treatment -0.105 -0.0839 -0.2 -0.139 -0.13 -0.36 0.0 0.0351373056994819 0.072387511116458 -0.2785 -0.6716 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 O13 compound treatment -0.088 -0.0669 -0.16 0.211 0.22 0.6 0.333 0.368137305699482 0.758411687470308 0.6959 0.7084 3186924 PK04_094287 CC(C)(C)OC(=O)CC[C@@]1(N=C(O[C@H]1c2ccccc2)c3ccc(OCCCO)cc3)C(=O)N4CCOCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 O14 compound treatment -0.231 -0.21 -0.49 -0.005 0.00394 0.01 0.3 0.335137305699482 0.69042730963344 0.1198 0.1411 3186925 PK04_094288 CC(C)(C)OC(=O)CC[C@@]1(N=C(O[C@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)NCc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 O15 compound treatment 0.043 0.0641 0.15 0.2 0.209 0.57 0.103 0.138137305699482 0.284581175273955 0.5829 0.8854 3187013 PK04_094289 CC(C)(C)OC(=O)CC[C@]1(N=C(O[C@@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 O16 compound treatment 0.367 0.388 0.91 0.12 0.129 0.35 0.269 0.304137305699482 0.626563197120019 1.0934 0.9405 3068077 PK04_094290 OCCCOc1ccc(cc1)C2=N[C@@](CC=C)([C@@H](O2)c3ccccc3CN=[N+]=[N-])C(=O)N4CCOCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 O17 compound treatment -0.091 -0.0699 -0.16 0.167 0.176 0.48 0.077 0.112137305699482 0.23101772606915 0.3176 0.5666 3187014 PK04_094291 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])([C@H](O2)c4ccccc4)C(=O)NCC(O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 O18 compound treatment -0.228 -0.207 -0.49 0.241 0.25 0.69 0.25 0.285137305699482 0.587420676547277 0.4547 0.443 3187015 PK04_094292 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])([C@H](O2)c4ccccc4)C(=O)N5CCOCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 O19 compound treatment 0.2 0.221 0.52 0.115 0.124 0.34 -0.069 -0.0338626943005181 -0.0697616425424479 0.4567 0.7299 3068081 PK04_094293 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])(CO2)C(=O)NCCN4CCOCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 O20 compound treatment 0.158 0.179 0.42 0.036 0.0449 0.12 1.286 1.32113730569948 2.3946919936276 1.6972 0.6971 3187016 PK04_094294 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])(CO2)C(=O)N4CCCCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 O21 compound treatment 0.167 0.188 0.44 0.086 0.0949 0.26 0.471 0.506137305699482 1.04270999478812 1.0081 0.8673 3187017 PK04_094295 COCCCNC(=O)[C@@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@H]1c3ccccc3)c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 O22 compound treatment 0.313 0.334 0.79 0.188 0.197 0.54 0.25 0.285137305699482 0.587420676547277 1.1054 0.9864 3068083 PK04_094296 COCCCNC(=O)[C@@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 O23 compound treatment 0.467 0.488 1.15 0.12 0.129 0.35 0.071 0.106137305699482 0.21865693009881 0.9938 0.8136 3187018 PK04_094297 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])([C@H](O2)c4ccccc4)C(=O)N5CCCCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 O24 compound treatment -0.095 -0.0739 -0.17 0.138 0.147 0.4 0.318 0.353137305699482 0.727509697544459 0.5528 0.6503 3068084 PK04_094298 OCCCOc1ccc(cc1)C2=N[C@](CC=C)([C@H](O2)c3ccccc3)C(=O)NCc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 P01 compound treatment -0.043 -0.0219 -0.05 0.286 0.295 0.81 0.52 0.555137305699482 1.14365649521256 1.0985 0.7831 3187019 PK04_094299 CC(=O)OC[C@H](C=C)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c2ccc(Br)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 P02 compound treatment 0.2 0.221 0.52 -0.2 -0.191 -0.52 0.031 0.0661373056994819 0.13625162362988 0.0759 0.101 3413984 PK04_094300 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)c2ccc(Br)cc2)[C@@H]3OC(=O)[C@H](Cc4ccccc4)C/C=C/C[C@@H](Cc5ccccc5)C(=O)O[C@@H]13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 P03 compound treatment 0.154 0.175 0.41 -0.125 -0.116 -0.32 -0.031 0.0041373056994819 0.00852339860303651 0.0587 0.1126 3068086 PK04_094301 COc1ccc(CN([C@H](CO)C=C)S(=O)(=O)c2ccc(Br)cc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 P04 compound treatment -0.167 -0.146 -0.34 -0.086 -0.0771 -0.21 -0.386 -0.350862694300518 -0.722823696308726 -0.7377 -0.8913 3413986 PK04_094302 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)c2c(OC)cccc2OC)[C@@H]3OC(=O)[C@H](Cc4ccccc4)C/C=C/C[C@@H](Cc5ccccc5)C(=O)O[C@@H]13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 P05 compound treatment 0.208 0.229 0.54 -0.184 -0.175 -0.48 1.018 1.05313730569948 2.15102435946128 1.2754 0.5621 3068087 PK04_094303 COc1cc(CN([C@@H](COC(=O)C)C=C)S(=O)(=O)c2ccc(Br)cc2)ccc1OC(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 P06 compound treatment -0.304 -0.283 -0.67 0.04 0.0489 0.13 0.0 0.0351373056994819 0.072387511116458 -0.2648 -0.3878 1952975 PK04_094304 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccccc2)[C@@H]3OC(=O)[C@H](Cc4ccccc4)C/C=C/C[C@@H](Cc5ccccc5)C(=O)O[C@@H]13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 P07 compound treatment 0.381 0.402 0.95 0.04 0.0489 0.13 0.038 0.0731373056994819 0.150672552261942 0.7108 0.7348 3068088 PK04_094305 OCCCNS(=O)(=O)c1ccc(Br)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 P08 compound treatment 0.167 0.188 0.44 0.5 0.509 1.4 0.0 0.0351373056994819 0.072387511116458 1.1047 0.7522 3413993 PK04_094306 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(OC)cc2)[C@@H]3OC(=O)[C@H](Cc4ccccc4)C/C=C/C[C@@H](Cc5ccccc5)C(=O)O[C@@H]13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 P09 compound treatment 0.0 0.0211 0.05 -0.027 -0.0181 -0.05 0.26 0.295137305699482 0.608022003164509 0.3511 0.5736 3068089 PK04_094307 CC[Si](CC)(CC)OC[C@@H](C=C)N(Cc1ccc(OC(=O)C)c(OC)c1)S(=O)(=O)c2ccc(Br)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 P10 compound treatment 0.0 0.0211 0.05 0.185 0.194 0.53 -0.087 -0.0518626943005181 -0.106844030453467 0.2747 0.5033 1952969 PK04_094308 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc3OCOc3c2)[C@@H]4OC(=O)[C@H](Cc5ccccc5)C/C=C/C[C@@H](Cc6ccccc6)C(=O)O[C@@H]14 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 P11 mock treatment 0.056 0.0771 0.18 0.423 0.432 1.19 -0.143 -0.107862694300518 -0.22221145950997 0.6617 0.5419 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 P12 mock treatment 0.458 0.479 1.13 0.286 0.295 0.81 0.25 0.285137305699482 0.587420676547277 1.4578 0.9671 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 P13 compound treatment 0.083 0.104 0.24 0.227 0.236 0.65 0.033 0.0681373056994819 0.140371888953326 0.5968 0.8439 3068090 PK04_094309 COc1cc(CO)ccc1OC(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 P14 compound treatment 0.043 0.0641 0.15 -0.175 -0.166 -0.46 -0.067 -0.0318626943005181 -0.0656413772190014 -0.2142 -0.4417 3068091 PK04_094310 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)CCc2ccccc2)[C@@H]3OC(=O)[C@@H](Cc4ccc5ccccc5c4)C/C=C/C[C@H](Cc6ccc7ccccc7c6)C(=O)O[C@@H]13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 P15 compound treatment -0.111 -0.0899 -0.21 0.122 0.131 0.36 -0.031 0.0041373056994819 0.00852339860303651 0.0906 0.217 3187025 PK04_094311 COc1ccc(CN(C2=CC[C@@]3(C(=O)N)C(=O)C(=C(Cl)C(=O)[C@]3(C2)C#N)Cl)S(=O)(=O)c4ccc(Br)cc4)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 P16 compound treatment -0.111 -0.0899 -0.21 0.156 0.165 0.45 -0.051 -0.0158626943005181 -0.032679254631429 0.1207 0.2409 3187026 PK04_094312 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)c2ccc(Br)cc2)[C@@H]3OC(=O)[C@@H](Cc4ccc5ccccc5c4)C/C=C/C[C@H](Cc6ccc7ccccc7c6)C(=O)O[C@@H]13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 P17 compound treatment 0.458 0.479 1.13 0.037 0.0459 0.13 -0.111 -0.0758626943005181 -0.156287214334825 0.6334 0.5532 3068092 PK04_094313 CC(C)(C)OC(=O)N1[C@H](COC1(C)C)C=C(Br)Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 P18 compound treatment -0.045 -0.0239 -0.06 0.0 0.00894 0.02 0.143 0.178137305699482 0.366986481742886 0.1936 0.5204 3187027 PK04_094314 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)c2c(OC)cccc2OC)[C@@H]3OC(=O)[C@@H](Cc4ccc5ccccc5c4)C/C=C/C[C@H](Cc6ccc7ccccc7c6)C(=O)O[C@@H]13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 P19 compound treatment 0.056 0.0771 0.18 0.0 0.00894 0.02 0.16 0.195137305699482 0.402008736992182 0.351 0.7947 1003211 PK04_094315 CNS(=O)(=O)c1ccc(C)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 P20 compound treatment 0.15 0.171 0.4 0.345 0.354 0.97 0.478 0.513137305699482 1.05713092342018 1.4042 0.9413 3187028 PK04_094316 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccccc2)[C@@H]3OC(=O)[C@@H](Cc4ccc5ccccc5c4)C/C=C/C[C@H](Cc6ccc7ccccc7c6)C(=O)O[C@@H]13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 P21 compound treatment 0.167 0.188 0.44 -0.021 -0.0121 -0.03 -0.107 -0.0718626943005181 -0.148046683687932 0.1509 0.3226 3068127 PK04_094317 COc1cc(COC(=O)C)ccc1OC(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 P22 compound treatment -0.105 -0.0839 -0.2 -0.036 -0.0271 -0.07 0.042 0.0771373056994819 0.158913082908836 -0.0651 -0.2466 3187029 PK04_094318 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(OC)cc2)[C@@H]3OC(=O)[C@@H](Cc4ccc5ccccc5c4)C/C=C/C[C@H](Cc6ccc7ccccc7c6)C(=O)O[C@@H]13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 P23 compound treatment 0.167 0.188 0.44 0.029 0.0379 0.1 0.192 0.227137305699482 0.467932982167327 0.5859 0.898 3068129 PK04_094319 OC[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2094 P24 compound treatment -0.105 -0.0839 -0.2 -0.077 -0.0681 -0.19 0.036 0.0711373056994819 0.146552286938496 -0.1373 -0.4445 3413981 PK04_094320 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)CCc2ccccc2)[C@@H]3OC(=O)[C@H](Cc4cccc(Br)c4)C/C=C/C[C@@H](Cc5cccc(Br)c5)C(=O)O[C@@H]13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 A01 compound treatment 0.209 0.23 0.54 -0.182 -0.173 -0.48 -0.033 0.0021373056994819 0.00440313327958996 0.0405 0.0563 3067957 PK04_095001 OCc1ccc(cc1)[C@H]2N(C3CCCCC3)C(=O)C[C@@]2(C(=O)NC4CC4)c5ccc(cc5)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 A02 compound treatment -0.226 -0.205 -0.48 0.263 0.272 0.75 0.667 0.702137305699482 1.44649599648588 0.9883 0.582 3187176 PK04_095002 COCCCNC(=O)[C@H]1[C@@H](N(Cc2ccccc2OC)C(=O)c3ccccc13)c4ccc(CO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 A03 compound treatment -0.087 -0.0659 -0.15 0.188 0.197 0.54 -0.235 -0.199862694300518 -0.411743664388511 -0.0148 -0.0212 3067577 PK04_095003 OCc1ccc([C@H]2N(CC3(CC4CC5CC(C4)C3)C5)C(=O)C[C@@]2(C(=O)NCc6ccccc6)c7ccc(cc7)[N+](=O)[O-])c(I)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 A04 compound treatment 0.615 0.636 1.5 0.889 0.898 2.47 0.958 0.993137305699482 2.04599460104735 3.4697 0.9809 3187436 PK04_095004 COc1ccc(CCNC(=O)[C@]2(C)[C@@H](N(Cc3ccccc3)C(=O)c4ccccc42)c5ccc(CO)cc5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 A05 compound treatment -0.073 -0.0519 -0.12 -0.349 -0.34 -0.93 0.057 0.0921373056994819 0.189815072834685 -0.5003 -0.5205 3186425 PK04_095005 COc1ccc(CCNC(=O)[C@]2(CC(=O)N(CC3(CC4CC5CC(C4)C3)C5)[C@@H]2c6ccc(CO)cc6I)c7ccc(cc7)[N+](=O)[O-])cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 A06 compound treatment -0.172 -0.151 -0.35 -0.643 -0.634 -1.74 -0.19 -0.154862694300518 -0.319037694610964 -1.395 -0.7722 3187069 PK04_095006 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCc3ccccc3)c4ccccc4C(=O)N2Cc5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 A07 compound treatment 0.294 0.315 0.74 -0.05 -0.0411 -0.11 1.167 1.20213730569948 2.29331166708445 1.6869 0.6992 3187427 PK04_095007 CCCNC(=O)[C@]1(C)[C@@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 A08 compound treatment 1.053 1.07 2.46 -0.167 -0.158 -0.43 0.083 0.118137305699482 0.24337852203949 1.3125 0.5221 3187515 PK04_095008 COc1ccc(CCNC(=O)[C@]2(CC(=O)N(CC3(CC4CC5CC(C4)C3)C5)[C@@H]2c6ccc(CO)cc6)c7ccc(cc7)[N+](=O)[O-])cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 A09 compound treatment -0.227 -0.206 -0.48 -0.182 -0.173 -0.48 -0.135 -0.0998626943005181 -0.205730398216184 -0.6729 -0.9488 3187425 PK04_095009 C[C@]1([C@@H](N(Cc2cc(F)cc(c2)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)NCC(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 A10 compound treatment -0.167 -0.146 -0.34 0.087 0.0959 0.26 -0.224 -0.188862694300518 -0.389082205109555 -0.2706 -0.4649 3068592 PK04_095010 CCCNC(=O)[C@]1(C)[C@@H](N(C(C)C)C(=O)c2ccccc21)c3ccc(CO)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 A11 compound treatment -0.067 -0.0459 -0.11 -0.167 -0.158 -0.43 -0.148 -0.112862694300518 -0.232512122818587 -0.4473 -0.887 3187517 PK04_095011 OCc1ccc(cc1)[C@H]2N(CC3(CC4CC5CC(C4)C3)C5)C(=O)C[C@@]2(C(=O)NCC(F)(F)F)c6ccc(cc6)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 A12 compound treatment 0.0 0.0211 0.05 -0.175 -0.166 -0.46 0.056 0.0911373056994819 0.187754940172961 -0.1264 -0.2548 3187344 PK04_095012 COCCCNC(=O)[C@H]1[C@@H](N(CC2(CC3CC4CC(C3)C2)C4)C(=O)c5ccccc15)c6ccc(CO)cc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 A13 mock treatment -0.462 -0.441 -1.04 0.15 0.159 0.44 -0.086 -0.0508626943005181 -0.104783897791744 -0.4072 -0.3602 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 A14 mock treatment -0.196 -0.175 -0.41 0.111 0.12 0.33 0.343 0.378137305699482 0.779013014087541 0.4025 0.4279 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 A15 compound treatment -0.118 -0.0969 -0.23 -0.059 -0.0501 -0.14 0.574 0.609137305699482 1.25490365894562 0.5135 0.4003 3186552 PK04_095013 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3C(F)(F)F)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NC6CC6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 A16 compound treatment -0.481 -0.46 -1.08 -0.44 -0.431 -1.18 -0.333 -0.297862694300518 -0.613636665237392 -1.6627 -0.9681 3187439 PK04_095014 COCCCNC(=O)[C@]1(C)[C@@H](N(Cc2ccccc2)C(=O)c3ccccc31)c4ccc(CO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 A17 compound treatment -0.294 -0.273 -0.64 0.515 0.524 1.44 1.303 1.33813730569948 2.40839262820005 1.851 0.6431 3187073 PK04_095015 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NC3CC3)c4ccccc4C(=O)N2Cc5cc(cc(c5)C(F)(F)F)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 A18 compound treatment -0.087 -0.0659 -0.15 0.12 0.129 0.35 -0.2 -0.164862694300518 -0.339639021228197 -0.081 -0.1574 3187272 PK04_095016 COCCCNC(=O)[C@H]1[C@@H](N(C2CCCCC2)C(=O)c3ccccc13)c4ccc(CO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 A19 compound treatment 0.083 0.104 0.24 1.208 1.22 3.04 -0.194 -0.158862694300518 -0.327278225257857 1.7084 0.5567 3187508 PK04_095017 CC(C)N1[C@H](c2ccc(CO)cc2)[C@](CC1=O)(C(=O)NC3CC3)c4ccc(cc4)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 A20 compound treatment -0.211 -0.19 -0.45 -0.095 -0.0861 -0.24 -0.138 -0.102862694300518 -0.211910796201354 -0.5168 -0.9429 3186432 PK04_095018 OCc1ccc2[C@H]3N(C4CCCCC4)C(=O)C[C@@]3(C(=O)N(Cc5ccccc5)c2c1)c6ccc(cc6)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 A21 compound treatment -0.208 -0.187 -0.44 0.0 0.00894 0.02 -0.214 -0.178862694300518 -0.368480878492323 -0.4524 -0.7879 3068646 PK04_095019 COc1ccc(CCNC(=O)[C@]2(C)[C@@H](N(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)C(=O)c4ccccc42)c5ccc(CO)cc5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 A22 compound treatment 0.316 0.337 0.79 0.12 0.129 0.35 -0.167 -0.131862694300518 -0.271654643391329 0.5056 0.5555 3068651 PK04_095020 C[C@]1([C@@H](N(Cc2ccccc2)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)NC5CC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 A23 compound treatment 0.067 0.0881 0.21 -0.08 -0.0711 -0.2 -0.08 -0.0448626943005181 -0.0924231018214039 -0.0464 -0.155 3187585 PK04_095021 OCc1ccc(cc1)[C@@H]2N(C3CCCCC3)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 A24 compound treatment -0.167 -0.146 -0.34 -0.208 -0.199 -0.55 -0.056 -0.0208626943005181 -0.0429799179400454 -0.5387 -0.8325 3187430 PK04_095022 C[C@]1([C@@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)NCc5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 B01 compound treatment -0.042 -0.0209 -0.05 0.125 0.134 0.37 0.073 0.108137305699482 0.222777195422257 0.3127 0.7223 3187519 PK04_095023 OCc1ccc([C@H]2N(C3CCCCC3)C(=O)C[C@@]2(C(=O)O)c4ccc(cc4)[N+](=O)[O-])c(I)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 B02 compound treatment 0.125 0.146 0.34 -0.059 -0.0501 -0.14 0.12 0.155137305699482 0.319603430523251 0.3036 0.6207 3186885 PK04_095024 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3Cl)[C@@H]2c4ccc(CO)cc4)C(=O)NCCN5CCOCC5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 B03 compound treatment -0.231 -0.21 -0.49 0.158 0.167 0.46 -0.159 -0.123862694300518 -0.255173582097543 -0.1675 -0.2325 3187435 PK04_095025 C[C@]1([C@@H](N(Cc2ccccc2)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)NCCN5CCOCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 B04 compound treatment -0.174 -0.153 -0.36 0.136 0.145 0.4 -0.122 -0.0868626943005181 -0.178948673613781 -0.081 -0.1432 3186491 PK04_095026 CC(C)NC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(C3CCCCC3)C(=O)c4ccccc41)c5ccc(CO)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 B05 compound treatment -0.145 -0.124 -0.29 -0.045 -0.0361 -0.1 0.174 0.209137305699482 0.430850594256308 0.0233 0.044 3068539 PK04_095027 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCC(F)(F)F)c3ccccc3C(=O)N2Cc4cc(F)cc(c4)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 B06 compound treatment -0.326 -0.305 -0.72 0.3 0.309 0.85 -0.19 -0.154862694300518 -0.319037694610964 -0.1082 -0.0936 3186559 PK04_095028 COc1ccc(CCNC(=O)[C@]2(Cc3ccccc3I)[C@@H](N(Cc4ccccc4)C(=O)c5ccccc52)c6ccc(CO)cc6)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 B07 compound treatment 0.263 0.284 0.67 0.125 0.134 0.37 0.208 0.243137305699482 0.500895104754899 0.8876 0.9724 3068561 PK04_095029 CCCNC(=O)[C@H]1[C@@H](N(CC2(CC3CC4CC(C3)C2)C4)C(=O)c5ccccc15)c6ccc(CO)cc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 B08 compound treatment 0.0 0.0211 0.05 0.0 0.00894 0.02 -0.077 -0.0418626943005181 -0.0862427038362341 -0.0069 -0.0675 3068322 PK04_095030 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3)[C@@H]2c4ccc(CO)cc4I)C(=O)NCc5ccccc5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 B09 compound treatment -0.316 -0.295 -0.69 -0.179 -0.17 -0.47 -0.031 0.0041373056994819 0.00852339860303651 -0.6654 -0.7955 3187432 PK04_095031 CN(C)CCCNC(=O)[C@]1(C)[C@@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 B10 compound treatment 0.2 0.221 0.52 0.136 0.145 0.4 0.278 0.313137305699482 0.645104391075528 0.9027 0.9818 3068145 PK04_095032 COc1ccccc1CN2[C@@H](c3ccc(CO)cc3)[C@@](Cc4ccccc4I)(C(=O)NCC(F)(F)F)c5ccccc5C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 B11 compound treatment 0.25 0.271 0.64 -0.054 -0.0451 -0.12 0.053 0.0881373056994819 0.181574542187792 0.4016 0.5953 3187265 PK04_095033 CC(C)N1[C@H]([C@H](C(=O)NCCCN(C)C)c2ccccc2C1=O)c3ccc(CO)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 B12 compound treatment 0.056 0.0771 0.18 0.636 0.645 1.77 -0.033 0.0021373056994819 0.00440313327958996 1.1304 0.6346 3186629 PK04_095034 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3Cl)C(=O)c4ccccc4[C@]52Cc6ccccc6N(CCN7CCOCC7)C5=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 B13 mock treatment 0.1 0.121 0.28 0.0 0.00894 0.02 0.069 0.104137305699482 0.214536664775364 0.3026 0.8463 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 B14 mock treatment 0.074 0.0951 0.22 0.125 0.134 0.37 -0.121 -0.0858626943005181 -0.176888540952058 0.2395 0.5145 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 B15 compound treatment -0.125 -0.104 -0.24 0.053 0.0619 0.17 0.323 0.358137305699482 0.737810360853076 0.3831 0.4816 3187269 PK04_095035 COc1ccc(CCNC(=O)[C@H]2[C@@H](N(C3CCCCC3)C(=O)c4ccccc24)c5ccc(CO)cc5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 B16 compound treatment -0.296 -0.275 -0.65 -0.207 -0.198 -0.54 -0.156 -0.120862694300518 -0.248993184112373 -0.8313 -0.9435 3186887 PK04_095036 CC(C)NC(=O)[C@]1(CC(=O)N(Cc2ccccc2Cl)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 B17 compound treatment -0.206 -0.185 -0.43 -0.111 -0.102 -0.28 0.045 0.0801373056994819 0.165093480894005 -0.3177 -0.5849 3068417 PK04_095037 CCCNC(=O)[C@H]1[C@@H](N(Cc2ccccc2)C(=O)c3ccccc13)c4ccc(CO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 B18 compound treatment -0.125 -0.104 -0.24 0.304 0.313 0.86 -0.258 -0.222862694300518 -0.459126715608147 0.0903 0.0898 3067610 PK04_095038 OCc1ccc2[C@H]3N(CC4(CC5CC6CC(C5)C4)C6)C(=O)C[C@@]3(C(=O)N(C7CC7)c2c1)c8ccc(cc8)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 B19 compound treatment -0.167 -0.146 -0.34 0.179 0.188 0.52 -0.187 -0.151862694300518 -0.312857296625794 -0.0806 -0.1161 3068639 PK04_095039 COc1ccc(CCNC(=O)[C@]2(C)[C@@H](N(Cc3cc(F)cc(c3)C(F)(F)F)C(=O)c4ccccc42)c5ccc(CO)cc5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 B20 compound treatment -0.062 -0.0409 -0.1 -0.364 -0.355 -0.98 -0.116 -0.0808626943005181 -0.166587877643442 -0.715 -0.719 3068006 PK04_095040 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3Cl)[C@@H]2c4ccc(CO)cc4)C(=O)O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 B21 compound treatment -0.111 -0.0899 -0.21 -0.042 -0.0331 -0.09 -0.306 -0.270862694300518 -0.558013083370864 -0.4967 -0.8229 3068601 PK04_095041 Cc1ccc(nc1)N2[C@@H](c3ccc(CO)cc3)[C@@](C)(C(=O)NCc4ccccc4)c5ccccc5C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 B22 compound treatment 0.067 0.0881 0.21 -0.12 -0.111 -0.31 -0.12 -0.0848626943005181 -0.174828408290335 -0.1574 -0.3857 3068203 PK04_095042 COc1ccc(CCN2C(=O)[C@]3(Cc4ccccc24)[C@@H](N(Cc5ccccc5Cl)C(=O)c6ccccc63)c7ccc(CO)cc7)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 B23 compound treatment -0.133 -0.112 -0.26 -0.222 -0.213 -0.59 -0.421 -0.385862694300518 -0.794928339469041 -0.9489 -0.9287 3187355 PK04_095043 Cc1ccc(nc1)N2[C@@H](c3ccc(CO)cc3)[C@@](C)(C(=O)NCC(F)(F)F)c4ccccc4C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 B24 compound treatment 0.0 0.0211 0.05 -0.294 -0.285 -0.78 0.476 0.511137305699482 1.05301065809674 0.1844 0.1404 3068156 PK04_095044 CC(C)CN1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(C4CCCCC4)C(=O)c5ccccc52)c6ccc(CO)cc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 C01 compound treatment 0.102 0.123 0.29 -0.053 -0.0441 -0.12 0.316 0.351137305699482 0.723389432221013 0.515 0.6531 3187590 PK04_095045 C[C@]1([C@@H](N(Cc2cc(F)cc(c2)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 C02 compound treatment 0.138 0.159 0.37 0.115 0.124 0.34 -0.042 -0.00686269430051811 -0.0141380606759195 0.4046 0.7991 3187180 PK04_095046 CC(C)NC(=O)[C@H]1[C@@H](N(C(=O)c2ccccc12)c3ccc(C)cn3)c4ccc(CO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 C03 compound treatment 0.0 0.0211 0.05 0.1 0.109 0.3 -0.086 -0.0508626943005181 -0.104783897791744 0.141 0.4393 3186493 PK04_095047 COCCCNC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(C3CCCCC3)C(=O)c4ccccc41)c5ccc(CO)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 C04 compound treatment -0.355 -0.334 -0.79 -0.103 -0.0941 -0.26 0.031 0.0661373056994819 0.13625162362988 -0.524 -0.6253 3186427 PK04_095048 CN(C)CCCNC(=O)[C@]1(CC(=O)N(CC2(CC3CC4CC(C3)C2)C4)[C@@H]1c5ccc(CO)cc5I)c6ccc(cc6)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 C05 compound treatment -0.171 -0.15 -0.35 0.36 0.369 1.01 -0.211 -0.175862694300518 -0.362300480507153 0.1726 0.1523 3187172 PK04_095049 COc1ccccc1CN2[C@H]([C@H](C(=O)NCCN3CCOCC3)c4ccccc4C2=O)c5ccc(CO)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 C06 compound treatment 0.15 0.171 0.4 -0.061 -0.0521 -0.14 -0.316 -0.280862694300518 -0.578614409988097 -0.1842 -0.2562 3187080 PK04_095050 CC(C)NC(=O)[C@H]1[C@@H](N(Cc2ccccc2C(F)(F)F)C(=O)c3ccccc13)c4ccc(CO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 C07 compound treatment 0.067 0.0881 0.21 -0.286 -0.277 -0.76 -0.1 -0.0648626943005181 -0.133625755055869 -0.397 -0.4961 3186988 PK04_095051 CC(C)CNC(=O)[C@H]1[C@@H](N(Cc2ccccc2)C(=O)c3ccccc13)c4ccc(CO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 C08 compound treatment 0.0 0.0211 0.05 -0.036 -0.0271 -0.07 -0.222 -0.186862694300518 -0.384961939786109 -0.2365 -0.5984 3068011 PK04_095052 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3Cl)[C@@H]2c4ccc(CO)cc4I)C(=O)O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 C09 compound treatment -0.192 -0.171 -0.4 0.296 0.305 0.84 0.222 0.257137305699482 0.529736962019025 0.5575 0.5212 3068498 PK04_095053 CN(C)CCCNC(=O)[C@H]1[C@@H](N(Cc2cc(F)cc(c2)C(F)(F)F)C(=O)c3ccccc13)c4ccc(CO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 C10 compound treatment 0.333 0.354 0.83 -0.146 -0.137 -0.38 0.368 0.403137305699482 0.830516330630623 0.743 0.6016 3186550 PK04_095054 CN(C)CCCNC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(Cc3ccccc3Cl)C(=O)c4ccccc41)c5ccc(CO)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 C11 mock treatment 0.2 0.221 0.52 0.036 0.0449 0.12 -0.045 -0.0098626943005181 -0.0203184586610893 0.3599 0.6727 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 C12 mock treatment -0.056 -0.0349 -0.08 0.022 0.0309 0.09 0.8 0.835137305699482 1.72049364049508 0.995 0.577 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 C13 compound treatment 0.038 0.0591 0.14 0.05 0.0589 0.16 0.019 0.0541373056994819 0.1115300316892 0.2382 0.9889 3187361 PK04_095055 C[C@]1([C@@H](N(Cc2ccc(OC(F)(F)F)cc2)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)NCC(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 C14 compound treatment 0.0 0.0211 0.05 0.15 0.159 0.44 0.0 0.0351373056994819 0.072387511116458 0.3226 0.7242 3068504 PK04_095056 COc1ccc(CCNC(=O)[C@H]2[C@@H](N(Cc3ccc(OC(F)(F)F)cc3)C(=O)c4ccccc24)c5ccc(CO)cc5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 C15 mock treatment 0.143 0.164 0.39 -0.048 -0.0391 -0.11 -0.14 -0.104862694300518 -0.2160310615248 0.0362 0.0796 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 C16 mock treatment -0.102 -0.0809 -0.19 -0.163 -0.154 -0.42 0.0 0.0351373056994819 0.072387511116458 -0.3125 -0.6652 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 C17 compound treatment 0.1 0.121 0.28 0.231 0.24 0.66 -0.026 0.0091373056994819 0.0188240619116529 0.556 0.7739 3067969 PK04_095057 CC(C)N1[C@H](c2ccc(CO)cc2)[C@](CC1=O)(C(=O)NCCCN(C)C)c3ccc(cc3)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 C18 compound treatment 0.333 0.354 0.83 0.152 0.161 0.44 0.0 0.0351373056994819 0.072387511116458 0.7781 0.8226 3187359 PK04_095058 COc1ccc(CCNC(=O)[C@]2(C)[C@@H](N(Cc3ccc(OC(F)(F)F)cc3)C(=O)c4ccccc42)c5ccc(CO)cc5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 C19 compound treatment 0.176 0.197 0.46 -0.133 -0.124 -0.34 0.158 0.193137305699482 0.397888471668735 0.3006 0.4297 3187087 PK04_095059 CN(C)CCCNC(=O)[C@H]1[C@@H](N(Cc2ccccc2Cl)C(=O)c3ccccc13)c4ccc(CO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 C20 compound treatment 0.188 0.209 0.49 -0.038 -0.0291 -0.08 -0.243 -0.207862694300518 -0.428224725682298 -0.0093 -0.0142 3187443 PK04_095060 COCCCNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2)C3CCCCC3)c4ccc(cc4)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 C21 compound treatment -0.197 -0.176 -0.41 0.071 0.0799 0.22 0.059 0.0941373056994819 0.193935338158131 -1.0E-4 -2.0E-4 3067571 PK04_095061 COCCCNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2I)C3CCCCC3)c4ccc(cc4)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 C22 compound treatment -0.467 -0.446 -1.05 0.184 0.193 0.53 -0.65 -0.614862694300518 -1.26669871900367 -1.0308 -0.5966 3187181 PK04_095062 Cc1ccc(nc1)N2[C@H]([C@H](C(=O)NCC(F)(F)F)c3ccccc3C2=O)c4ccc(CO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 C23 compound treatment -0.421 -0.4 -0.94 -0.037 -0.0281 -0.08 -0.409 -0.373862694300518 -0.770206747528361 -1.0323 -0.8474 3187509 PK04_095063 COc1ccc(CCNC(=O)[C@]2(CC(=O)N(C(C)C)[C@@H]2c3ccc(CO)cc3)c4ccc(cc4)[N+](=O)[O-])cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 C24 compound treatment -0.031 -0.00988 -0.02 0.037 0.0459 0.13 0.083 0.118137305699482 0.24337852203949 0.2 0.7268 3068474 PK04_095064 CCCNC(=O)[C@H]1[C@@H](N(Cc2cc(F)cc(c2)C(F)(F)F)C(=O)c3ccccc13)c4ccc(CO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 D01 compound treatment 0.2 0.221 0.52 -0.13 -0.121 -0.33 -0.069 -0.0338626943005181 -0.0697616425424479 0.068 0.1094 3068587 PK04_095065 COc1ccc(CCNC(=O)[C@H]2[C@@H](N(CC3(CC4CC5CC(C4)C3)C5)C(=O)c6ccccc26)c7ccc(CO)cc7)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 D02 compound treatment -0.417 -0.396 -0.93 -0.19 -0.181 -0.5 -0.053 -0.0178626943005181 -0.0367995199548755 -0.8462 -0.8009 3068318 PK04_095066 Cc1ccc(S[C@@]2(CC(=O)N(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)[C@@H]2c4ccc(CO)cc4I)C(=O)NCC(F)(F)F)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 D03 compound treatment 0.222 0.243 0.57 0.355 0.364 1.0 0.0 0.0351373056994819 0.072387511116458 0.9494 0.8225 3187363 PK04_095067 CCCNC(=O)[C@]1(C)[C@@H](N(Cc2cc(F)cc(c2)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 D04 compound treatment 0.2 0.221 0.52 0.188 0.197 0.54 -0.156 -0.120862694300518 -0.248993184112373 0.469 0.593 3186486 PK04_095068 OCc1ccc2[C@H]3N(CC4(CC5CC6CC(C5)C4)C6)C(=O)C[C@@]3(C(=O)N(CCN7CCOCC7)c2c1)c8ccc(cc8)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 D05 compound treatment 0.321 0.342 0.8 -0.239 -0.23 -0.63 -0.05 -0.0148626943005181 -0.0306191219697057 0.082 0.0801 3187179 PK04_095069 COc1ccc(CCNC(=O)[C@H]2[C@@H](N(C(=O)c3ccccc23)c4ccc(C)cn4)c5ccc(CO)cc5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 D06 compound treatment 0.269 0.29 0.68 0.321 0.33 0.91 0.19 0.225137305699482 0.46381271684388 1.1852 0.9668 3187522 PK04_095070 Cc1ccc(S[C@@]2(CC(=O)N([C@@H]2c3ccc(CO)cc3I)C4CCCCC4)C(=O)O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 D07 compound treatment 0.083 0.104 0.24 -0.364 -0.355 -0.98 -0.036 -8.62694300518101E-4 -0.00177726470557985 -0.4229 -0.4204 3068515 PK04_095071 Cc1ccc(nc1)N2[C@H]([C@H](C(=O)NC3CC3)c4ccccc4C2=O)c5ccc(CO)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 D08 compound treatment 0.048 0.0691 0.16 -0.059 -0.0501 -0.14 -0.2 -0.164862694300518 -0.339639021228197 -0.1816 -0.4531 3186872 PK04_095072 COCCCNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2)C3CCCCC3)Sc4ccc(C)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 D09 compound treatment -0.222 -0.201 -0.47 0.172 0.181 0.5 -0.207 -0.171862694300518 -0.35405994986026 -0.1902 -0.2464 3068609 PK04_095073 CN(C)CCCNC(=O)[C@]1(C)[C@@H](N(Cc2ccc(OC(F)(F)F)cc2)C(=O)c3ccccc31)c4ccc(CO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 D10 compound treatment -0.278 -0.257 -0.6 0.0 0.00894 0.02 -0.128 -0.0928626943005181 -0.191309469584121 -0.4452 -0.7018 3186795 PK04_095074 CC(C)CNC(=O)[C@]1(CC(=O)N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 D11 mock treatment 0.05 0.0711 0.17 0.079 0.0879 0.24 0.24 0.275137305699482 0.566819349930044 0.5634 0.8823 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 D12 mock treatment 0.19 0.211 0.5 -0.107 -0.0981 -0.27 -0.062 -0.0268626943005181 -0.055340713910385 0.0992 0.1748 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 D13 compound treatment -0.095 -0.0739 -0.17 0.19 0.199 0.55 -0.24 -0.204862694300518 -0.422044327697128 -0.0284 -0.0399 3067964 PK04_095075 CCCNC(=O)[C@]1(CC(=O)N(C(C)C)[C@@H]1c2ccc(CO)cc2)c3ccc(cc3)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 D14 compound treatment 0.12 0.141 0.33 0.333 0.342 0.94 0.5 0.535137305699482 1.1024538419781 1.3706 0.9223 3068230 PK04_095076 CC(C)CN1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(Cc4ccccc4)C(=O)c5ccccc52)c6ccc(CO)cc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 D15 mock treatment 0.4 0.421 0.99 0.333 0.342 0.94 0.207 0.242137305699482 0.498834972093176 1.4024 0.9648 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 D16 mock treatment 0.032 0.0531 0.12 0.073 0.0819 0.23 -0.317 -0.281862694300518 -0.58067454264982 -0.1331 -0.2096 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 D17 compound treatment -0.077 -0.0559 -0.13 -0.159 -0.15 -0.41 0.02 0.0551373056994819 0.113590164350924 -0.2484 -0.5551 3068595 PK04_095077 CC(C)N1[C@@H](c2ccc(CO)cc2)[C@@](C)(C(=O)NCc3ccccc3)c4ccccc4C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 D18 compound treatment -0.4 -0.379 -0.89 -0.091 -0.0821 -0.23 -0.64 -0.604862694300518 -1.24609739238644 -1.3642 -0.881 3186982 PK04_095078 CC(C)CNC(=O)[C@]1(CC(=O)N(Cc2ccccc2)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 D19 compound treatment 0.192 0.213 0.5 0.323 0.332 0.91 0.0 0.0351373056994819 0.072387511116458 0.8578 0.8222 3187440 PK04_095079 CC(C)CNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2)C3CCCCC3)c4ccc(cc4)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 D20 compound treatment 0.105 0.126 0.3 0.355 0.364 1.0 -0.219 -0.183862694300518 -0.378781541800939 0.53 0.4776 3068415 PK04_095080 CN(C)CCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 D21 compound treatment -0.3 -0.279 -0.66 0.0 0.00894 0.02 -0.192 -0.156862694300518 -0.323157959934411 -0.5512 -0.7532 3068596 PK04_095081 CC(C)N1[C@@H](c2ccc(CO)cc2)[C@@](C)(C(=O)NCC(F)(F)F)c3ccccc3C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 D22 compound treatment -0.021 1.17E-4 0.0 0.222 0.231 0.63 -0.175 -0.139862694300518 -0.288135704685115 0.2002 0.2872 3186713 PK04_095082 CC(C)CNC(=O)[C@]1(CC(=O)N(C(C)C)[C@@H]1c2ccc(CO)cc2I)Sc3ccc(C)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 D23 compound treatment -0.056 -0.0349 -0.08 -0.067 -0.0581 -0.16 -0.042 -0.00686269430051811 -0.0141380606759195 -0.1476 -0.8205 3187357 PK04_095083 CC(C)CNC(=O)[C@]1(C)[C@@H](N(Cc2ccc(OC(F)(F)F)cc2)C(=O)c3ccccc31)c4ccc(CO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 D24 compound treatment 0.087 0.108 0.25 0.25 0.259 0.71 0.074 0.109137305699482 0.22483732808398 0.6874 0.872 3068270 PK04_095084 Cc1ccc(S[C@@]2(CC(=O)N(C3Cc4ccccc4C3)[C@@H]2c5ccc(CO)cc5I)C(=O)NCCN6CCOCC6)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 E01 mock treatment -0.114 -0.0929 -0.22 -0.095 -0.0861 -0.24 0.333 0.368137305699482 0.758411687470308 0.1752 0.2126 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 E02 mock treatment 0.02 0.0411 0.1 -0.095 -0.0861 -0.24 -0.156 -0.120862694300518 -0.248993184112373 -0.2244 -0.6291 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 E03 compound treatment -0.191 -0.17 -0.4 -0.333 -0.324 -0.89 -0.513 -0.477862694300518 -0.984460544347582 -1.3132 -0.9473 3068636 PK04_095085 C[C@]1([C@@H](N(Cc2cc(F)cc(c2)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)NC5CC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 E04 compound treatment -0.478 -0.457 -1.07 -0.516 -0.507 -1.39 -0.231 -0.195862694300518 -0.403503133741618 -1.6579 -0.9183 3186556 PK04_095086 COCCCNC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(Cc3ccccc3C(F)(F)F)C(=O)c4ccccc41)c5ccc(CO)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 E05 compound treatment -0.026 -0.00488 -0.01 -0.333 -0.324 -0.89 -0.245 -0.209862694300518 -0.432344991005744 -0.7703 -0.7782 3187587 PK04_095087 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3C(F)(F)F)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 E06 compound treatment 0.063 0.0841 0.2 -0.12 -0.111 -0.31 0.031 0.0661373056994819 0.13625162362988 0.0167 0.0431 3186428 PK04_095088 COCCCNC(=O)[C@]1(CC(=O)N(CC2(CC3CC4CC(C3)C2)C4)[C@@H]1c5ccc(CO)cc5I)c6ccc(cc6)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 E07 compound treatment 0.05 0.0711 0.17 0.143 0.152 0.42 -0.186 -0.150862694300518 -0.310797163964071 0.1582 0.2894 3187266 PK04_095089 CCCNC(=O)[C@H]1[C@@H](N(C2CCCCC2)C(=O)c3ccccc13)c4ccc(CO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 E08 compound treatment -0.143 -0.122 -0.29 0.0 0.00894 0.02 0.031 0.0661373056994819 0.13625162362988 -0.0727 -0.2283 3187351 PK04_095090 CC(C)CNC(=O)[C@]1(C)[C@@H](N(C(=O)c2ccccc21)c3ccc(C)cn3)c4ccc(CO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 E09 mock treatment -0.19 -0.169 -0.4 0.042 0.0509 0.14 -0.107 -0.0718626943005181 -0.148046683687932 -0.234 -0.5242 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 E10 mock treatment 0.0 0.0211 0.05 0.0 0.00894 0.02 0.833 0.868137305699482 1.78847801833195 1.0754 0.601 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 E11 compound treatment -0.2 -0.179 -0.42 -0.095 -0.0861 -0.24 -0.136 -0.100862694300518 -0.207790530877907 -0.4994 -0.9504 3068004 PK04_095091 Cc1ccc(S[C@@]2(CC(=O)N(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)[C@@H]2c4ccc(CO)cc4)C(=O)O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 E12 compound treatment 0.056 0.0771 0.18 -0.167 -0.158 -0.43 0.05 0.0851373056994819 0.175394144202622 -0.0447 -0.0891 3186500 PK04_095092 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3Cl)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NC6CC6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 E13 compound treatment 0.231 0.252 0.59 -0.056 -0.0471 -0.13 -0.027 0.0081373056994819 0.0167639292499296 0.2775 0.4569 3187346 PK04_095093 CC(C)N1[C@@H](c2ccc(CO)cc2)[C@@](C)(C(=O)NCCN3CCOCC3)c4ccccc4C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 E14 compound treatment -0.163 -0.142 -0.33 0.0 0.00894 0.02 -0.074 -0.0388626943005181 -0.0800623058510643 -0.2247 -0.6531 3187262 PK04_095094 CC(C)N1[C@H]([C@H](C(=O)NCCN2CCOCC2)c3ccccc3C1=O)c4ccc(CO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 E15 compound treatment -0.106 -0.0849 -0.2 0.037 0.0459 0.13 -0.086 -0.0508626943005181 -0.104783897791744 -0.1029 -0.3982 3067574 PK04_095095 OCc1ccc([C@H]2N(CC3(CC4CC5CC(C4)C3)C5)C(=O)C[C@@]2(C(=O)NC6CC6)c7ccc(cc7)[N+](=O)[O-])c(I)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 E16 compound treatment -0.13 -0.109 -0.26 0.25 0.259 0.71 0.846 0.881137305699482 1.81525974293435 1.3109 0.6666 3187350 PK04_095096 COCCCNC(=O)[C@]1(C)[C@@H](N(C(C)C)C(=O)c2ccccc21)c3ccc(CO)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 E17 mock treatment -0.081 -0.0599 -0.14 -0.179 -0.17 -0.47 0.127 0.162137305699482 0.334024359155314 -0.1583 -0.2676 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 E18 mock treatment 0.375 0.396 0.93 -0.24 -0.231 -0.63 -0.196 -0.160862694300518 -0.331398490581304 -0.0199 -0.0169 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 E19 compound treatment -0.143 -0.122 -0.29 -0.182 -0.173 -0.48 -0.187 -0.151862694300518 -0.312857296625794 -0.6207 -0.9739 3068657 PK04_095097 CCCNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2)C3CCCCC3)c4ccc(cc4)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 E20 compound treatment -0.173 -0.152 -0.36 0.0 0.00894 0.02 0.12 0.155137305699482 0.319603430523251 -0.0076 -0.0158 3068140 PK04_095098 OCc1ccc(cc1)[C@@H]2N(C3CCCCC3)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NC6CC6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 E21 compound treatment -0.323 -0.302 -0.71 -0.045 -0.0361 -0.1 -0.2 -0.164862694300518 -0.339639021228197 -0.6633 -0.836 3186562 PK04_095099 COCCCNC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(Cc3ccccc3)C(=O)c4ccccc41)c5ccc(CO)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 E22 compound treatment 0.071 0.0921 0.22 -0.286 -0.277 -0.76 0.111 0.146137305699482 0.301062236567742 -0.1406 -0.166 3187591 PK04_095100 C[C@]1([C@@H](N(Cc2ccccc2)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 E23 compound treatment 0.0 0.0211 0.05 -0.182 -0.173 -0.48 -0.105 -0.0698626943005181 -0.143926418364486 -0.329 -0.6588 3187263 PK04_095101 CC(C)N1[C@H]([C@H](C(=O)NCc2ccccc2)c3ccccc3C1=O)c4ccc(CO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 E24 compound treatment 0.2 0.221 0.52 -0.208 -0.199 -0.55 0.389 0.424137305699482 0.873779116526812 0.489 0.4235 3068517 PK04_095102 Cc1ccc(nc1)N2[C@H]([C@H](C(=O)NCc3ccccc3)c4ccccc4C2=O)c5ccc(CO)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 F01 mock treatment 0.304 0.325 0.76 0.063 0.0719 0.2 -0.167 -0.131862694300518 -0.271654643391329 0.3989 0.4775 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 F02 mock treatment -0.24 -0.219 -0.51 -0.187 -0.178 -0.49 -0.129 -0.0938626943005181 -0.193369602245844 -0.6914 -0.9392 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 F03 compound treatment -0.115 -0.0939 -0.22 0.125 0.134 0.37 -0.081 -0.0458626943005181 -0.0944832344831272 0.0304 0.0692 3187079 PK04_095103 COc1ccc(CCNC(=O)[C@H]2[C@@H](N(Cc3ccccc3C(F)(F)F)C(=O)c4ccccc24)c5ccc(CO)cc5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 F04 compound treatment -0.069 -0.0479 -0.11 0.0 0.00894 0.02 0.216 0.251137305699482 0.517376166048685 0.2479 0.4676 3068331 PK04_095104 CN(C)CCCNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2)C3CCCCC3)Sc4ccc(C)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 F05 compound treatment -0.281 -0.26 -0.61 0.222 0.231 0.63 0.0 0.0351373056994819 0.072387511116458 0.0552 0.0624 3068563 PK04_095105 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCCN3CCOCC3)c4ccccc4C(=O)N2CC5(CC6CC7CC(C6)C5)C7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 F06 compound treatment -0.125 -0.104 -0.24 -0.143 -0.134 -0.37 -0.294 -0.258862694300518 -0.533291491430185 -0.6617 -0.9552 3186879 PK04_095106 Cc1ccc(S[C@@]2(CC(=O)N(C3Cc4ccccc4C3)[C@@H]2c5ccc(CO)cc5)C(=O)NCCN6CCOCC6)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 F07 compound treatment 0.077 0.0981 0.23 -0.115 -0.106 -0.29 0.03 0.0651373056994819 0.134191490968156 0.0425 0.1075 3187523 PK04_095107 Cc1ccc(S[C@@]2(CC(=O)N(C3Cc4ccccc4C3)[C@@H]2c5ccc(CO)cc5I)C(=O)O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 F08 compound treatment -0.125 -0.104 -0.24 0.0 0.00894 0.02 0.091 0.126137305699482 0.259859583333276 0.0231 0.0647 3186563 PK04_095108 OCc1ccc(cc1)[C@@H]2N(C3CCCCC3)C(=O)c4ccccc4[C@]52Cc6ccccc6N(C7CC7)C5=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 F09 mock treatment 0.125 0.146 0.34 -0.036 -0.0271 -0.07 0.087 0.122137305699482 0.251619052686383 0.3008 0.6956 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 F10 mock treatment -0.143 -0.122 -0.29 -0.136 -0.127 -0.35 -0.529 -0.493862694300518 -1.01742266693515 -0.9545 -0.8574 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 F11 compound treatment 0.067 0.0881 0.21 0.258 0.267 0.73 0.167 0.202137305699482 0.416429665624245 0.7836 0.9022 3187257 PK04_095109 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCc3ccccc3)c4ccccc4C(=O)N2C5Cc6ccccc6C5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 F12 compound treatment 0.211 0.232 0.55 -0.075 -0.0661 -0.18 0.737 0.772137305699482 1.59070528280651 1.1289 0.6673 3068241 PK04_095110 CCCNC(=O)[C@]1(CC(=O)N(C(C)C)[C@@H]1c2ccc(CO)cc2I)Sc3ccc(C)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 F13 compound treatment 0.0 0.0211 0.05 0.235 0.244 0.67 0.269 0.304137305699482 0.626563197120019 0.7774 0.8461 3068554 PK04_095111 COCCCNC(=O)[C@H]1[C@@H](N(C(C)C)C(=O)c2ccccc12)c3ccc(CO)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 F14 compound treatment 0.0 0.0211 0.05 -0.118 -0.109 -0.3 -0.275 -0.239862694300518 -0.494148970857443 -0.4296 -0.7407 3068362 PK04_095112 COc1ccc(CCNC(=O)[C@]2(CC(=O)N(C(C)C)[C@@H]2c3ccc(CO)cc3)Sc4ccc(C)cc4)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 F15 compound treatment -0.227 -0.206 -0.48 0.063 0.0719 0.2 0.028 0.0631373056994819 0.13007122564471 -0.0904 -0.1677 3186423 PK04_095113 CC(C)CNC(=O)[C@]1(CC(=O)N(CC2(CC3CC4CC(C3)C2)C4)[C@@H]1c5ccc(CO)cc5I)c6ccc(cc6)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 F16 compound treatment 0.478 0.499 1.17 0.286 0.295 0.81 0.026 0.0611373056994819 0.125950960321263 1.2185 0.8508 3068012 PK04_095114 OCc1ccc(cc1)[C@H]2N(C3CCCCC3)C(=O)C[C@@]2(C(=O)O)c4ccc(cc4)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 F17 mock treatment -0.153 -0.132 -0.31 0.0 0.00894 0.02 -0.179 -0.143862694300518 -0.296376235332008 -0.336 -0.7819 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 F18 mock treatment 0.077 0.0981 0.23 -0.174 -0.165 -0.45 0.033 0.0681373056994819 0.140371888953326 -0.0475 -0.0901 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 F19 compound treatment 0.357 0.378 0.89 -0.2 -0.191 -0.52 0.45 0.485137305699482 0.999447208891932 0.7875 0.5479 3067568 PK04_095115 COc1ccc(CCNC(=O)[C@]2(CC(=O)N([C@@H]2c3ccc(CO)cc3I)C4CCCCC4)c5ccc(cc5)[N+](=O)[O-])cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 F20 compound treatment 0.313 0.334 0.79 0.0 0.00894 0.02 0.091 0.126137305699482 0.259859583333276 0.618 0.7462 3068266 PK04_095116 CC(C)N1[C@H](c2ccc(CO)cc2I)[C@@](CC1=O)(Sc3ccc(C)cc3)C(=O)NCC(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 F21 compound treatment 0.059 0.0801 0.19 0.125 0.134 0.37 0.158 0.193137305699482 0.397888471668735 0.551 0.9602 3186419 PK04_095117 OCc1ccc([C@H]2N(C3CCCCC3)C(=O)C[C@@]2(C(=O)NCc4ccccc4)c5ccc(cc5)[N+](=O)[O-])c(I)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 F22 compound treatment -0.067 -0.0459 -0.11 0.0 0.00894 0.02 0.0 0.0351373056994819 0.072387511116458 -0.0063 -0.0479 3187524 PK04_095118 Cc1ccc(S[C@@]2(CC(=O)N(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)[C@@H]2c4ccc(CO)cc4I)C(=O)O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 F23 compound treatment -0.067 -0.0459 -0.11 0.161 0.17 0.47 0.0 0.0351373056994819 0.072387511116458 0.2491 0.5139 3068017 PK04_095119 Cc1ccc(nc1)N2[C@@H](c3ccc(CO)cc3)[C@@](C)(C(=O)O)c4ccccc4C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 F24 compound treatment 0.278 0.299 0.7 -0.128 -0.119 -0.33 0.4 0.435137305699482 0.896440575805768 0.7349 0.6199 3186554 PK04_095120 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3C(F)(F)F)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NCc6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 G01 compound treatment 0.217 0.238 0.56 0.048 0.0569 0.16 -0.113 -0.0778626943005181 -0.160407479658272 0.3211 0.5323 3186418 PK04_095121 OCc1ccc([C@H]2N(C3CCCCC3)C(=O)C[C@@]2(C(=O)NCCN4CCOCC4)c5ccc(cc5)[N+](=O)[O-])c(I)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 G02 compound treatment -0.318 -0.297 -0.7 -0.219 -0.21 -0.58 -0.5 -0.464862694300518 -0.957678819745179 -1.2894 -0.978 3067966 PK04_095122 CC(C)N1[C@H](c2ccc(CO)cc2)[C@](CC1=O)(C(=O)NCCN3CCOCC3)c4ccc(cc4)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 G03 mock treatment -0.143 -0.122 -0.29 0.13 0.139 0.38 0.321 0.356137305699482 0.733690095529629 0.4785 0.5466 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 G04 mock treatment -0.118 -0.0969 -0.23 -0.1 -0.0911 -0.25 0.13 0.165137305699482 0.340204757140484 -0.0796 -0.1659 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 G05 compound treatment -0.103 -0.0819 -0.19 0.444 0.453 1.24 -0.385 -0.349862694300518 -0.720763563647003 0.1912 0.1318 3068153 PK04_095123 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NC6CC6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 G06 compound treatment -0.067 -0.0459 -0.11 0.167 0.176 0.48 -0.55 -0.514862694300518 -1.06068545283134 -0.3956 -0.3379 3187356 PK04_095124 COCCCNC(=O)[C@]1(C)[C@@H](N(C(=O)c2ccccc21)c3ccc(C)cn3)c4ccc(CO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 G07 compound treatment 0.0 0.0211 0.05 -0.167 -0.158 -0.43 -0.053 -0.0178626943005181 -0.0367995199548755 -0.2433 -0.5546 3187173 PK04_095125 COc1ccc(CCNC(=O)[C@H]2[C@@H](N(Cc3ccccc3OC)C(=O)c4ccccc24)c5ccc(CO)cc5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 G08 compound treatment 0.063 0.0841 0.2 -0.2 -0.191 -0.52 -0.222 -0.186862694300518 -0.384961939786109 -0.4111 -0.6042 3068514 PK04_095126 CCCNC(=O)[C@H]1[C@@H](N(C(=O)c2ccccc12)c3ccc(C)cn3)c4ccc(CO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 G09 compound treatment 0.0 0.0211 0.05 -0.2 -0.191 -0.52 -0.045 -0.0098626943005181 -0.0203184586610893 -0.2861 -0.5422 3187442 PK04_095127 OCc1ccc(cc1)[C@H]2N(C3CCCCC3)C(=O)C[C@@]2(C(=O)NCC(F)(F)F)c4ccc(cc4)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 G10 compound treatment -0.25 -0.229 -0.54 -0.111 -0.102 -0.28 -0.333 -0.297862694300518 -0.613636665237392 -0.8271 -0.9581 3068420 PK04_095128 CC(C)NC(=O)[C@H]1[C@@H](N(Cc2ccccc2)C(=O)c3ccccc13)c4ccc(CO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 G11 compound treatment -0.25 -0.229 -0.54 -0.25 -0.241 -0.66 -0.571 -0.535862694300518 -1.10394823872753 -1.3306 -0.9535 3187434 PK04_095129 CC(C)CNC(=O)[C@]1(C)[C@@H](N(Cc2ccccc2)C(=O)c3ccccc31)c4ccc(CO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 G12 compound treatment 0.105 0.126 0.3 0.179 0.188 0.52 0.048 0.0831373056994819 0.171273878879175 0.5683 0.9171 3186416 PK04_095130 CCCNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2I)C3CCCCC3)c4ccc(cc4)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 G13 compound treatment 0.0 0.0211 0.05 0.043 0.0519 0.14 -0.042 -0.00686269430051811 -0.0141380606759195 0.1029 0.6781 3068507 PK04_095131 COCCCNC(=O)[C@H]1[C@@H](N(Cc2ccc(OC(F)(F)F)cc2)C(=O)c3ccccc13)c4ccc(CO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 G14 compound treatment -0.391 -0.37 -0.87 -0.2 -0.191 -0.52 -0.667 -0.631862694300518 -1.30172097425297 -1.557 -0.9428 3187162 PK04_095132 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NC3CC3)c4ccccc4C(=O)N2Cc5cc(F)cc(c5)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 G15 compound treatment 0.241 0.262 0.62 0.355 0.364 1.0 0.036 0.0711373056994819 0.146552286938496 1.018 0.8598 3068602 PK04_095133 CN(C)CCCNC(=O)[C@]1(C)[C@@H](N(C(=O)c2ccccc21)c3ccc(C)cn3)c4ccc(CO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 G16 compound treatment -0.04 -0.0189 -0.04 0.793 0.802 2.2 -0.229 -0.193862694300518 -0.399382868418172 1.016 0.4536 3187426 PK04_095134 CN(C)CCCNC(=O)[C@]1(C)[C@@H](N(Cc2cc(F)cc(c2)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 G17 compound treatment -0.25 -0.229 -0.54 0.269 0.278 0.76 -0.26 -0.224862694300518 -0.463246980931593 -0.1374 -0.1317 3067567 PK04_095135 CC(C)CNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2I)C3CCCCC3)c4ccc(cc4)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 G18 compound treatment 0.071 0.0921 0.22 0.061 0.0699 0.19 0.25 0.285137305699482 0.587420676547277 0.5752 0.8783 3187525 PK04_095136 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3C(F)(F)F)[C@@H]2c4ccc(CO)cc4I)C(=O)O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 G19 mock treatment 0.059 0.0801 0.19 0.208 0.217 0.6 0.0 0.0351373056994819 0.072387511116458 0.4948 0.7861 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 G20 mock treatment -0.125 -0.104 -0.24 -0.036 -0.0271 -0.07 0.316 0.351137305699482 0.723389432221013 0.2336 0.3045 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 G21 compound treatment 0.188 0.209 0.49 -0.25 -0.241 -0.66 -0.55 -0.514862694300518 -1.06068545283134 -0.7108 -0.5289 3187167 PK04_095137 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCc3ccccc3)c4ccccc4C(=O)N2Cc5ccc(OC(F)(F)F)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 G22 compound treatment -0.062 -0.0409 -0.1 0.0 0.00894 0.02 0.048 0.0831373056994819 0.171273878879175 0.0575 0.2907 3187174 PK04_095138 COc1ccccc1CN2[C@H]([C@H](C(=O)NC(C)C)c3ccccc3C2=O)c4ccc(CO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 G23 compound treatment 0.125 0.146 0.34 -0.185 -0.176 -0.48 -0.182 -0.146862694300518 -0.302556633317178 -0.2555 -0.3836 3068478 PK04_095139 CC(C)NC(=O)[C@H]1[C@@H](N(Cc2cc(F)cc(c2)C(F)(F)F)C(=O)c3ccccc13)c4ccc(CO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 G24 compound treatment 0.125 0.146 0.34 -0.172 -0.163 -0.45 -0.082 -0.0468626943005181 -0.0965433671448505 -0.116 -0.2024 3068471 PK04_095140 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCc3ccccc3)c4ccccc4C(=O)N2Cc5ccccc5Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 H01 compound treatment -0.19 -0.169 -0.4 -0.043 -0.0341 -0.09 0.231 0.266137305699482 0.548278155974534 0.0331 0.0485 3068149 PK04_095141 COCCCNC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(Cc3ccccc3Cl)C(=O)c4ccccc41)c5ccc(CO)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 H02 compound treatment 0.222 0.243 0.57 0.0 0.00894 0.02 0.114 0.149137305699482 0.307242634552911 0.5218 0.8031 3068236 PK04_095142 CC(C)CNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2I)C3CCCCC3)Sc4ccc(C)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 H03 mock treatment 0.444 0.465 1.09 0.241 0.25 0.69 0.137 0.172137305699482 0.354625685772547 1.233 0.9204 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 H04 mock treatment -0.161 -0.14 -0.33 -0.22 -0.211 -0.58 0.211 0.246137305699482 0.507075502740069 -0.232 -0.277 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 H05 compound treatment -0.308 -0.287 -0.67 0.14 0.149 0.41 -0.229 -0.193862694300518 -0.399382868418172 -0.3839 -0.434 3187083 PK04_095143 CC(C)CNC(=O)[C@H]1[C@@H](N(Cc2ccccc2Cl)C(=O)c3ccccc13)c4ccc(CO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 H06 compound treatment -0.25 -0.229 -0.54 0.025 0.0339 0.09 -0.241 -0.205862694300518 -0.424104460358851 -0.5019 -0.7255 3068265 PK04_095144 CC(C)N1[C@H](c2ccc(CO)cc2I)[C@@](CC1=O)(Sc3ccc(C)cc3)C(=O)NCc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 H07 compound treatment -0.04 -0.0189 -0.04 0.0 0.00894 0.02 0.069 0.104137305699482 0.214536664775364 0.1124 0.5099 3068458 PK04_095145 CC(C)NC(=O)[C@H]1[C@@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)c3ccccc13)c4ccc(CO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 H08 compound treatment -0.05 -0.0289 -0.07 0.031 0.0399 0.11 0.324 0.359137305699482 0.739870493514799 0.4513 0.6009 3068401 PK04_095146 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3C(F)(F)F)[C@@H]2c4ccc(CO)cc4)C(=O)NCC(F)(F)F)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 H09 compound treatment 0.056 0.0771 0.18 -0.194 -0.185 -0.51 -0.103 -0.0678626943005181 -0.139806153041039 -0.2696 -0.4833 3187071 PK04_095147 COCCCNC(=O)[C@H]1[C@@H](N(Cc2ccccc2)C(=O)c3ccccc13)c4ccc(CO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 H10 compound treatment 0.111 0.132 0.31 -0.029 -0.0201 -0.06 0.12 0.155137305699482 0.319603430523251 0.3321 0.7394 3068139 PK04_095148 CC(C)CNC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(C3CCCCC3)C(=O)c4ccccc41)c5ccc(CO)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 H11 compound treatment 0.167 0.188 0.44 0.1 0.109 0.3 0.0 0.0351373056994819 0.072387511116458 0.4701 0.872 3187589 PK04_095149 C[C@]1([C@@H](N(Cc2ccc(OC(F)(F)F)cc2)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 H12 compound treatment 0.308 0.329 0.77 -0.147 -0.138 -0.38 -0.032 0.0031373056994819 0.00646326594131324 0.2317 0.2688 3186627 PK04_095150 COCCCN1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(Cc4ccccc4OC)C(=O)c5ccccc52)c6ccc(CO)cc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 H13 compound treatment -0.13 -0.109 -0.26 0.0 0.00894 0.02 -0.1 -0.0648626943005181 -0.133625755055869 -0.2108 -0.7272 3187261 PK04_095151 CC(C)N1[C@H]([C@H](C(=O)NC2CC2)c3ccccc3C1=O)c4ccc(CO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 H14 compound treatment 0.083 0.104 0.24 0.567 0.576 1.58 0.476 0.511137305699482 1.05301065809674 1.663 0.8677 3186980 PK04_095152 CN(C)CCCNC(=O)[C@]1(CC(=O)N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 H15 compound treatment 0.259 0.28 0.66 0.424 0.433 1.19 0.441 0.476137305699482 0.980906014936422 1.6336 0.9742 3187166 PK04_095153 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCCN3CCOCC3)c4ccccc4C(=O)N2Cc5ccc(OC(F)(F)F)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 H16 compound treatment 0.071 0.0921 0.22 -0.067 -0.0581 -0.16 0.041 0.0761373056994819 0.156852950247112 0.1236 0.3967 3186978 PK04_095154 COc1ccc(CCNC(=O)[C@]2(CC(=O)N(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)[C@@H]2c4ccc(CO)cc4)Sc5ccc(C)cc5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 H17 compound treatment 0.357 0.378 0.89 0.184 0.193 0.53 0.075 0.110137305699482 0.226897460745704 0.9506 0.8968 3187349 PK04_095155 CC(C)N1[C@@H](c2ccc(CO)cc2)[C@@](C)(C(=O)NCCCN(C)C)c3ccccc3C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 H18 compound treatment -0.367 -0.346 -0.81 -0.187 -0.178 -0.49 -0.5 -0.464862694300518 -0.957678819745179 -1.3052 -0.9678 3068412 PK04_095156 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3)[C@@H]2c4ccc(CO)cc4)C(=O)NC5CC5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 H19 mock treatment 0.214 0.235 0.55 0.143 0.152 0.42 0.194 0.229137305699482 0.472053247490773 0.8329 0.9934 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 H20 mock treatment -0.286 -0.265 -0.62 0.229 0.238 0.65 0.452 0.487137305699482 1.00356747421538 0.5971 0.4423 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 H21 compound treatment 0.2 0.221 0.52 -0.062 -0.0531 -0.15 -0.41 -0.374862694300518 -0.772266880190084 -0.2297 -0.2437 3187512 PK04_095157 COCCCNC(=O)[C@]1(CC(=O)N(C(C)C)[C@@H]1c2ccc(CO)cc2)c3ccc(cc3)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 H22 compound treatment 0.0 0.0211 0.05 -0.061 -0.0521 -0.14 0.036 0.0711373056994819 0.146552286938496 0.0307 0.1457 3186806 PK04_095158 COCCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 H23 compound treatment 0.0 0.0211 0.05 0.061 0.0699 0.19 0.0 0.0351373056994819 0.072387511116458 0.1814 0.8587 3068599 PK04_095159 Cc1ccc(nc1)N2[C@@H](c3ccc(CO)cc3)[C@@](C)(C(=O)NC4CC4)c5ccccc5C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 H24 compound treatment 0.423 0.444 1.04 0.206 0.215 0.59 0.03 0.0651373056994819 0.134191490968156 1.0217 0.846 3187586 PK04_095160 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3Cl)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 I01 compound treatment -0.207 -0.186 -0.44 0.063 0.0719 0.2 -0.147 -0.111862694300518 -0.230451990156863 -0.2714 -0.5098 3187165 PK04_095161 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NC3CC3)c4ccccc4C(=O)N2Cc5ccc(OC(F)(F)F)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 I02 compound treatment -0.214 -0.193 -0.45 0.111 0.12 0.33 -0.344 -0.308862694300518 -0.636298124516348 -0.4391 -0.5177 3068418 PK04_095162 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCCN3CCOCC3)c4ccccc4C(=O)N2Cc5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 I03 compound treatment 0.143 0.164 0.39 -0.235 -0.226 -0.62 -0.1 -0.0648626943005181 -0.133625755055869 -0.2129 -0.2863 3187178 PK04_095163 Cc1ccc(nc1)N2[C@H]([C@H](C(=O)NCCN3CCOCC3)c4ccccc4C2=O)c5ccc(CO)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 I04 compound treatment 0.391 0.412 0.97 0.212 0.221 0.61 -0.129 -0.0938626943005181 -0.193369602245844 0.7986 0.6884 3068019 PK04_095164 C[C@]1([C@@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 I05 mock treatment -0.056 -0.0349 -0.08 0.043 0.0519 0.14 0.563 0.598137305699482 1.23224219966666 0.7465 0.6004 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 I06 mock treatment -0.08 -0.0589 -0.14 0.0 0.00894 0.02 0.034 0.0691373056994819 0.142432021615049 0.0164 0.0822 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 I07 compound treatment -0.059 -0.0379 -0.09 0.682 0.691 1.9 -0.138 -0.102862694300518 -0.211910796201354 0.9223 0.4823 3068542 PK04_095165 COc1ccc(CCNC(=O)[C@H]2[C@@H](N(C3Cc4ccccc4C3)C(=O)c5ccccc25)c6ccc(CO)cc6)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 I08 compound treatment -0.35 -0.329 -0.77 0.19 0.199 0.55 0.043 0.0781373056994819 0.160973215570559 -0.0381 -0.0397 3187345 PK04_095166 CC(C)CNC(=O)[C@]1(C)[C@@H](N(C(C)C)C(=O)c2ccccc21)c3ccc(CO)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 I09 compound treatment -0.231 -0.21 -0.49 0.773 0.782 2.15 -0.033 0.0021373056994819 0.00440313327958996 0.958 0.4345 3067971 PK04_095167 CCCNC(=O)[C@]1(CC(=O)N(CC2(CC3CC4CC(C3)C2)C4)[C@@H]1c5ccc(CO)cc5)c6ccc(cc6)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 I10 compound treatment 0.071 0.0921 0.22 0.381 0.39 1.07 -0.139 -0.103862694300518 -0.213970928863077 0.6202 0.5568 3068641 PK04_095168 CC(C)NC(=O)[C@]1(C)[C@@H](N(Cc2cc(F)cc(c2)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 I11 compound treatment 0.267 0.288 0.68 0.125 0.134 0.37 0.0 0.0351373056994819 0.072387511116458 0.6456 0.8334 3187358 PK04_095169 C[C@]1([C@@H](N(Cc2ccc(OC(F)(F)F)cc2)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)NC5CC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 I12 compound treatment -0.286 -0.265 -0.62 0.3 0.309 0.85 -0.2 -0.164862694300518 -0.339639021228197 -0.0657 -0.0594 3068653 PK04_095170 C[C@]1([C@@H](N(Cc2ccccc2)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)NCc5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 I13 compound treatment 0.185 0.206 0.48 0.059 0.0679 0.19 0.077 0.112137305699482 0.23101772606915 0.5211 0.9164 3067962 PK04_095171 CN(C)CCCNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2)C3CCCCC3)c4ccc(cc4)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 I14 compound treatment 0.381 0.402 0.95 0.176 0.185 0.51 -0.154 -0.118862694300518 -0.244872918788926 0.6982 0.6339 3068606 PK04_095172 C[C@]1([C@@H](N(Cc2ccc(OC(F)(F)F)cc2)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)NCCN5CCOCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 I15 compound treatment 0.304 0.325 0.76 0.063 0.0719 0.2 -0.165 -0.129862694300518 -0.267534378067882 0.4012 0.4811 3068476 PK04_095173 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCCN3CCOCC3)c4ccccc4C(=O)N2Cc5cc(F)cc(c5)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 I16 compound treatment -0.211 -0.19 -0.45 0.086 0.0949 0.26 0.565 0.600137305699482 1.23636246499011 0.6065 0.4526 3186417 PK04_095174 OCc1ccc([C@H]2N(C3CCCCC3)C(=O)C[C@@]2(C(=O)NC4CC4)c5ccc(cc5)[N+](=O)[O-])c(I)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 I17 compound treatment 0.25 0.271 0.64 -0.091 -0.0821 -0.23 0.029 0.0641373056994819 0.132131358306433 0.3143 0.4561 3187268 PK04_095175 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCCN3CCOCC3)c4ccccc4C(=O)N2C5CCCCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 I18 compound treatment -0.125 -0.104 -0.24 -0.174 -0.165 -0.45 -0.194 -0.158862694300518 -0.327278225257857 -0.5919 -0.9698 3187264 PK04_095176 CC(C)N1[C@H]([C@H](C(=O)NCC(F)(F)F)c2ccccc2C1=O)c3ccc(CO)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 I19 compound treatment -0.125 -0.104 -0.24 -0.217 -0.208 -0.57 -0.284 -0.248862694300518 -0.512690164812952 -0.7672 -0.952 3186499 PK04_095177 COCCCNC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(Cc3ccccc3OC)C(=O)c4ccccc41)c5ccc(CO)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 I20 compound treatment -0.13 -0.109 -0.26 -0.087 -0.0781 -0.21 -0.136 -0.100862694300518 -0.207790530877907 -0.3917 -0.9956 3068422 PK04_095178 CN(C)CCCNC(=O)[C@H]1[C@@H](N(Cc2ccccc2)C(=O)c3ccccc13)c4ccc(CO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 I21 mock treatment 0.125 0.146 0.34 0.0 0.00894 0.02 -0.043 -0.0078626943005181 -0.0161981933376428 0.2033 0.5893 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 I22 mock treatment 0.0 0.0211 0.05 0.0 0.00894 0.02 0.05 0.0851373056994819 0.175394144202622 0.1441 0.7836 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 I23 compound treatment 0.067 0.0881 0.21 -0.15 -0.141 -0.39 -0.5 -0.464862694300518 -0.957678819745179 -0.657 -0.6235 3068550 PK04_095179 COc1ccc(CCNC(=O)[C@H]2[C@@H](N(C(C)C)C(=O)c3ccccc23)c4ccc(CO)cc4)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 I24 compound treatment -0.333 -0.312 -0.73 -0.182 -0.173 -0.48 -0.333 -0.297862694300518 -0.613636665237392 -1.0524 -0.9853 3187258 PK04_095180 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCC(F)(F)F)c3ccccc3C(=O)N2C4Cc5ccccc5C4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 J01 compound treatment 0.409 0.43 1.01 0.125 0.134 0.37 -0.26 -0.224862694300518 -0.463246980931593 0.5292 0.4515 3187273 PK04_095181 CC(C)CNC(=O)[C@H]1[C@@H](N(CC2(CC3CC4CC(C3)C2)C4)C(=O)c5ccccc15)c6ccc(CO)cc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 J02 compound treatment 0.158 0.179 0.42 0.063 0.0719 0.2 -0.176 -0.140862694300518 -0.290195837346838 0.1899 0.3462 3186630 PK04_095182 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3Cl)C(=O)c4ccccc4[C@]52Cc6ccccc6N(Cc7ccccc7)C5=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 J03 compound treatment 0.316 0.337 0.79 0.353 0.362 0.99 -0.1 -0.0648626943005181 -0.133625755055869 0.9549 0.7466 3187353 PK04_095183 COc1ccc(CCNC(=O)[C@]2(C)[C@@H](N(C(=O)c3ccccc32)c4ccc(C)cn4)c5ccc(CO)cc5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 J04 compound treatment -0.069 -0.0479 -0.11 0.0 0.00894 0.02 0.194 0.229137305699482 0.472053247490773 0.2217 0.4562 3187588 PK04_095184 CC(C)N1[C@@H](c2ccc(CO)cc2)[C@@](C)(C(=O)O)c3ccccc3C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 J05 mock treatment 0.0 0.0211 0.05 0.05 0.0589 0.16 -0.299 -0.263862694300518 -0.543592154738801 -0.1917 -0.3366 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 J06 mock treatment -0.214 -0.193 -0.45 -0.261 -0.252 -0.69 -0.45 -0.414862694300518 -0.854672186659016 -1.1553 -0.9709 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 J07 compound treatment 0.0 0.0211 0.05 0.0 0.00894 0.02 0.2 0.235137305699482 0.484414043461113 0.3225 0.6615 3186420 PK04_095185 OCc1ccc([C@H]2N(C3CCCCC3)C(=O)C[C@@]2(C(=O)NCC(F)(F)F)c4ccc(cc4)[N+](=O)[O-])c(I)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 J08 compound treatment -0.062 -0.0409 -0.1 -0.042 -0.0331 -0.09 0.368 0.403137305699482 0.830516330630623 0.3715 0.4418 3186722 PK04_095186 COCCCNC(=O)[C@]1(CC(=O)N(C2Cc3ccccc3C2)[C@@H]1c4ccc(CO)cc4I)Sc5ccc(C)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 J09 compound treatment 0.056 0.0771 0.18 -0.045 -0.0361 -0.1 0.059 0.0941373056994819 0.193935338158131 0.1595 0.5628 3186426 PK04_095187 CC(C)NC(=O)[C@]1(CC(=O)N(CC2(CC3CC4CC(C3)C2)C4)[C@@H]1c5ccc(CO)cc5I)c6ccc(cc6)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 J10 compound treatment 0.0 0.0211 0.05 0.0 0.00894 0.02 0.176 0.211137305699482 0.434970859579754 0.294 0.6705 3186639 PK04_095188 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3)C(=O)c4ccccc4[C@]52Cc6ccccc6N(Cc7ccccc7)C5=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 J11 compound treatment 0.0 0.0211 0.05 0.0 0.00894 0.02 -0.2 -0.164862694300518 -0.339639021228197 -0.1532 -0.4452 3187270 PK04_095189 CC(C)NC(=O)[C@H]1[C@@H](N(C2CCCCC2)C(=O)c3ccccc13)c4ccc(CO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 J12 compound treatment 0.5 0.521 1.23 0.0 0.00894 0.02 0.19 0.225137305699482 0.46381271684388 0.9897 0.755 3067980 PK04_095190 Cc1ccc(S[C@@]2(CC(=O)N(C3Cc4ccccc4C3)[C@@H]2c5ccc(CO)cc5)C(=O)O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 J13 compound treatment -0.238 -0.217 -0.51 0.063 0.0719 0.2 -0.22 -0.184862694300518 -0.380841674462662 -0.4003 -0.6005 3186421 PK04_095191 CN(C)CCCNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2I)C3CCCCC3)c4ccc(cc4)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 J14 compound treatment -0.1 -0.0789 -0.19 0.188 0.197 0.54 -0.235 -0.199862694300518 -0.411743664388511 -0.0324 -0.046 3068150 PK04_095192 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3C(F)(F)F)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NCCN6CCOCC6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 J15 compound treatment 0.3 0.321 0.76 0.059 0.0679 0.19 -0.111 -0.0758626943005181 -0.156287214334825 0.4537 0.5716 3068598 PK04_095193 CCCNC(=O)[C@]1(C)[C@@H](N(C(=O)c2ccccc21)c3ccc(C)cn3)c4ccc(CO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 J16 compound treatment -0.161 -0.14 -0.33 -0.167 -0.158 -0.43 0.469 0.504137305699482 1.03858972946467 0.1589 0.1355 3068324 PK04_095194 CN(C)CCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 J17 compound treatment 0.645 0.666 1.57 0.143 0.152 0.42 0.545 0.580137305699482 1.19515981175564 1.8358 0.9113 3067973 PK04_095195 OCc1ccc(cc1)[C@H]2N(CC3(CC4CC5CC(C4)C3)C5)C(=O)C[C@@]2(C(=O)NCCN6CCOCC6)c7ccc(cc7)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 J18 compound treatment 0.0 0.0211 0.05 -0.174 -0.165 -0.45 0.065 0.100137305699482 0.206296134128471 -0.1141 -0.2278 3068414 PK04_095196 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3)[C@@H]2c4ccc(CO)cc4)C(=O)NCc5ccccc5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 J19 compound treatment 0.077 0.0981 0.23 0.08 0.0889 0.24 0.222 0.257137305699482 0.529736962019025 0.5802 0.9248 3187085 PK04_095197 COc1ccc(CCNC(=O)[C@H]2[C@@H](N(Cc3ccccc3Cl)C(=O)c4ccccc24)c5ccc(CO)cc5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 J20 compound treatment -0.529 -0.508 -1.19 -0.069 -0.0601 -0.17 0.0 0.0351373056994819 0.072387511116458 -0.7433 -0.6152 3186884 PK04_095198 CC(C)CNC(=O)[C@]1(CC(=O)N(Cc2ccccc2Cl)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 J21 mock treatment 0.0 0.0211 0.05 0.04 0.0489 0.13 -0.091 -0.0558626943005181 -0.11508456110036 0.0399 0.2169 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 J22 mock treatment -0.071 -0.0499 -0.12 -0.129 -0.12 -0.33 -0.294 -0.258862694300518 -0.533291491430185 -0.5661 -0.8874 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 J23 compound treatment 0.042 0.0631 0.15 0.5 0.509 1.4 0.1 0.135137305699482 0.278400777288785 1.0539 0.7351 3187082 PK04_095199 COCCCNC(=O)[C@H]1[C@@H](N(Cc2ccccc2C(F)(F)F)C(=O)c3ccccc13)c4ccc(CO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 J24 compound treatment 0.211 0.232 0.55 0.0 0.00894 0.02 1.28 1.31513730569948 2.38981201481632 1.7092 0.6972 3068227 PK04_095200 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3C(F)(F)F)C(=O)c4ccccc4[C@]52Cc6ccccc6N(CC(F)(F)F)C5=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 K01 compound treatment -0.261 -0.24 -0.56 0.273 0.282 0.77 0.0 0.0351373056994819 0.072387511116458 0.1633 0.1699 3187514 PK04_095201 OCc1ccc(cc1)[C@H]2N(CC3(CC4CC5CC(C4)C3)C5)C(=O)C[C@@]2(C(=O)NC6CC6)c7ccc(cc7)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 K02 compound treatment 0.048 0.0691 0.16 0.0 0.00894 0.02 -0.13 -0.0948626943005181 -0.195429734907568 -0.0048 -0.0187 3187168 PK04_095202 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCC(F)(F)F)c3ccccc3C(=O)N2Cc4ccc(OC(F)(F)F)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 K03 compound treatment -0.143 -0.122 -0.29 0.028 0.0369 0.1 0.27 0.305137305699482 0.628623329781742 0.256 0.3666 3068143 PK04_095203 COc1ccccc1CN2[C@@H](c3ccc(CO)cc3)[C@@](Cc4ccccc4I)(C(=O)NC5CC5)c6ccccc6C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 K04 compound treatment 0.048 0.0691 0.16 0.08 0.0889 0.24 -0.178 -0.142862694300518 -0.294316102670285 0.0651 0.1565 3187275 PK04_095204 CN(C)CCCNC(=O)[C@H]1[C@@H](N(CC2(CC3CC4CC(C3)C2)C4)C(=O)c5ccccc15)c6ccc(CO)cc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 K05 compound treatment 0.083 0.104 0.24 0.111 0.12 0.33 -0.263 -0.227862694300518 -0.469427378916763 0.0607 0.0973 3187271 PK04_095205 CN(C)CCCNC(=O)[C@H]1[C@@H](N(C2CCCCC2)C(=O)c3ccccc13)c4ccc(CO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 K06 compound treatment -0.333 -0.312 -0.73 -0.192 -0.183 -0.5 0.13 0.165137305699482 0.340204757140484 -0.5176 -0.5435 3186561 PK04_095206 CN(C)CCCNC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(Cc3ccccc3)C(=O)c4ccccc41)c5ccc(CO)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 K07 mock treatment 0.2 0.221 0.52 0.4 0.409 1.12 0.19 0.225137305699482 0.46381271684388 1.2169 0.9203 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 K08 mock treatment 0.294 0.315 0.74 0.214 0.223 0.61 -0.105 -0.0698626943005181 -0.143926418364486 0.6986 0.7184 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 K09 compound treatment 0.235 0.256 0.6 0.0 0.00894 0.02 0.25 0.285137305699482 0.587420676547277 0.7012 0.8329 3068519 PK04_095207 CN(C)CCCNC(=O)[C@H]1[C@@H](N(C(=O)c2ccccc12)c3ccc(C)cn3)c4ccc(CO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 K10 compound treatment -0.176 -0.155 -0.36 -0.036 -0.0271 -0.07 0.05 0.0851373056994819 0.175394144202622 -0.152 -0.3697 3068466 PK04_095208 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCC(F)(F)F)c3ccccc3C(=O)N2Cc4ccccc4C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 K11 compound treatment 0.063 0.0841 0.2 0.148 0.157 0.43 0.1 0.135137305699482 0.278400777288785 0.524 0.9524 3068556 PK04_095209 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NC3CC3)c4ccccc4C(=O)N2C5CCCCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 K12 compound treatment -0.037 -0.0159 -0.04 0.034 0.0429 0.12 0.043 0.0781373056994819 0.160973215570559 0.1395 0.687 3067978 PK04_095210 OCc1ccc([C@H]2N(CC3(CC4CC5CC(C4)C3)C5)C(=O)C[C@@]2(C(=O)O)c6ccc(cc6)[N+](=O)[O-])c(I)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 K13 compound treatment -0.15 -0.129 -0.3 -0.333 -0.324 -0.89 -0.24 -0.204862694300518 -0.422044327697128 -0.9328 -0.9048 3068499 PK04_095211 COCCCNC(=O)[C@H]1[C@@H](N(Cc2cc(F)cc(c2)C(F)(F)F)C(=O)c3ccccc13)c4ccc(CO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 K14 compound treatment -0.034 -0.0129 -0.03 -0.048 -0.0391 -0.11 -0.345 -0.309862694300518 -0.638358257178072 -0.448 -0.6914 3068588 PK04_095212 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCc3ccccc3)c4ccccc4C(=O)N2CC5(CC6CC7CC(C6)C5)C7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 K15 mock treatment -0.087 -0.0659 -0.15 0.043 0.0519 0.14 0.412 0.447137305699482 0.921162167746447 0.5248 0.5553 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 K16 mock treatment 0.227 0.248 0.58 0.125 0.134 0.37 -0.2 -0.164862694300518 -0.339639021228197 0.3534 0.4595 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 K17 compound treatment -0.2 -0.179 -0.42 0.034 0.0429 0.12 -0.25 -0.214862694300518 -0.442645654314361 -0.4304 -0.6919 3068009 PK04_095213 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3)[C@@H]2c4ccc(CO)cc4I)C(=O)O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 K18 compound treatment 0.071 0.0921 0.22 0.143 0.152 0.42 -0.037 -0.0018626943005181 -0.00383739736730313 0.3639 0.7737 3186498 PK04_095214 COc1ccccc1CN2[C@@H](c3ccc(CO)cc3)[C@@](Cc4ccccc4I)(C(=O)NCCCN(C)C)c5ccccc5C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 K19 compound treatment -0.176 -0.155 -0.36 -0.24 -0.231 -0.63 -0.852 -0.816862694300518 -1.68284551667177 -1.5485 -0.8438 3068472 PK04_095215 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCC(F)(F)F)c3ccccc3C(=O)N2Cc4ccccc4Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 K20 compound treatment 0.176 0.197 0.46 0.345 0.354 0.97 0.211 0.246137305699482 0.507075502740069 1.122 0.9422 3187259 PK04_095216 COCCCNC(=O)[C@H]1[C@@H](N(C2Cc3ccccc3C2)C(=O)c4ccccc14)c5ccc(CO)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 K21 compound treatment -0.187 -0.166 -0.39 0.0 0.00894 0.02 -0.286 -0.250862694300518 -0.516810430136398 -0.5095 -0.7862 3187078 PK04_095217 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCCN3CCOCC3)c4ccccc4C(=O)N2Cc5ccccc5C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 K22 compound treatment -0.118 -0.0969 -0.23 1.633 1.64 3.47 0.0 0.0351373056994819 0.072387511116458 1.9129 0.5502 3068508 PK04_095218 COc1ccccc1CN2[C@H]([C@H](C(=O)NC3CC3)c4ccccc4C2=O)c5ccc(CO)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 K23 mock treatment -0.062 -0.0409 -0.1 -0.062 -0.0531 -0.15 -0.045 -0.0098626943005181 -0.0203184586610893 -0.1514 -0.8612 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 K24 mock treatment -0.409 -0.388 -0.91 0.171 0.18 0.49 0.261 0.296137305699482 0.610082135826233 0.1109 0.0921 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 L01 compound treatment 0.125 0.146 0.34 0.409 0.418 1.15 0.156 0.191137305699482 0.393768206345289 1.0888 0.8629 3187175 PK04_095219 COc1ccccc1CN2[C@H]([C@H](C(=O)NCCCN(C)C)c3ccccc3C2=O)c4ccc(CO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 L02 compound treatment -0.231 -0.21 -0.49 -0.033 -0.0241 -0.07 -0.103 -0.0678626943005181 -0.139806153041039 -0.4039 -0.7807 3186714 PK04_095220 CC(C)NC(=O)[C@]1(CC(=O)N(C(C)C)[C@@H]1c2ccc(CO)cc2I)Sc3ccc(C)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 L03 compound treatment -0.067 -0.0459 -0.11 -0.058 -0.0491 -0.13 -0.194 -0.158862694300518 -0.327278225257857 -0.3291 -0.8893 3067967 PK04_095221 CC(C)N1[C@H](c2ccc(CO)cc2)[C@](CC1=O)(C(=O)NCc3ccccc3)c4ccc(cc4)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 L04 compound treatment 0.24 0.261 0.61 -0.244 -0.235 -0.65 -0.185 -0.149862694300518 -0.308737031302348 -0.1965 -0.2083 3186429 PK04_095222 CC(C)CN1C(=O)[C@]2(CC(=O)N([C@@H]2c3ccc(CO)cc13)C4CCCCC4)c5ccc(cc5)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 L05 compound treatment 0.0 0.0211 0.05 0.091 0.0999 0.27 -0.13 -0.0948626943005181 -0.195429734907568 0.0744 0.2184 3068540 PK04_095223 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NC3CC3)c4ccccc4C(=O)N2C5Cc6ccccc6C5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 L06 compound treatment -0.2 -0.179 -0.42 -0.103 -0.0941 -0.26 0.086 0.121137305699482 0.24955892002466 -0.2481 -0.4484 3186551 PK04_095224 CC(C)CNC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(Cc3ccccc3C(F)(F)F)C(=O)c4ccccc41)c5ccc(CO)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 L07 mock treatment 0.417 0.438 1.03 0.1 0.109 0.3 0.152 0.187137305699482 0.385527675698396 0.9905 0.8685 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 L08 mock treatment -0.04 -0.0189 -0.04 0.0 0.00894 0.02 0.0 0.0351373056994819 0.072387511116458 0.0303 0.3431 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 L09 compound treatment 0.136 0.157 0.37 0.632 0.641 1.76 0.118 0.153137305699482 0.315483165199804 1.4123 0.7731 3187518 PK04_095225 CN(C)CCCNC(=O)[C@]1(CC(=O)N(CC2(CC3CC4CC(C3)C2)C4)[C@@H]1c5ccc(CO)cc5)c6ccc(cc6)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 L10 compound treatment 0.0 0.0211 0.05 0.0 0.00894 0.02 0.136 0.171137305699482 0.352565553110823 0.2464 0.6905 3068144 PK04_095226 COc1ccccc1CN2[C@@H](c3ccc(CO)cc3)[C@@](Cc4ccccc4I)(C(=O)NCc5ccccc5)c6ccccc6C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 L11 compound treatment 0.211 0.232 0.55 0.024 0.0329 0.09 0.37 0.405137305699482 0.83463659595407 0.8494 0.8481 3187076 PK04_095227 COCCCNC(=O)[C@H]1[C@@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)c3ccccc13)c4ccc(CO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 L12 compound treatment 0.043 0.0641 0.15 0.0 0.00894 0.02 0.31 0.345137305699482 0.711028636250673 0.5118 0.7037 3068313 PK04_095228 COCCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2C(F)(F)F)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 L13 compound treatment 0.261 0.282 0.66 0.227 0.236 0.65 0.036 0.0711373056994819 0.146552286938496 0.8421 0.8965 3187347 PK04_095229 COc1ccc(CCNC(=O)[C@]2(C)[C@@H](N(C(C)C)C(=O)c3ccccc32)c4ccc(CO)cc4)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 L14 compound treatment -0.04 -0.0189 -0.04 0.125 0.134 0.37 0.0 0.0351373056994819 0.072387511116458 0.2286 0.6053 3068194 PK04_095230 COc1ccccc1CN2[C@@H](c3ccc(CO)cc3)[C@]4(Cc5ccccc5N(CC(C)C)C4=O)c6ccccc6C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 L15 mock treatment 0.119 0.14 0.33 0.081 0.0899 0.25 0.304 0.339137305699482 0.698667840280333 0.7364 0.9079 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 L16 mock treatment -0.069 -0.0479 -0.11 -0.293 -0.284 -0.78 -0.347 -0.311862694300518 -0.642478522501518 -0.8866 -0.8716 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 L17 compound treatment 0.345 0.366 0.86 0.364 0.373 1.02 0.673 0.708137305699482 1.45885679245622 1.9312 0.9754 3068510 PK04_095231 COc1ccccc1CN2[C@H]([C@H](C(=O)NCc3ccccc3)c4ccccc4C2=O)c5ccc(CO)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 L18 compound treatment 0.033 0.0541 0.13 -0.122 -0.113 -0.31 -0.132 -0.0968626943005181 -0.199550000231014 -0.2211 -0.566 3068263 PK04_095232 COc1ccc(CCNC(=O)[C@]2(CC(=O)N(C(C)C)[C@@H]2c3ccc(CO)cc3I)Sc4ccc(C)cc4)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 L19 compound treatment -0.12 -0.0989 -0.23 0.133 0.142 0.39 -0.174 -0.138862694300518 -0.286075572023392 -0.0743 -0.1384 3067958 PK04_095233 OCc1ccc(cc1)[C@H]2N(C3CCCCC3)C(=O)C[C@@]2(C(=O)NCCN4CCOCC4)c5ccc(cc5)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 L20 compound treatment 0.304 0.325 0.76 0.057 0.0659 0.18 0.147 0.182137305699482 0.375227012389779 0.7628 0.8758 3068403 PK04_095234 CN(C)CCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2C(F)(F)F)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 L21 compound treatment -0.163 -0.142 -0.33 0.343 0.352 0.97 0.029 0.0641373056994819 0.132131358306433 0.4419 0.4284 3187163 PK04_095235 COc1ccc(CCNC(=O)[C@H]2[C@@H](N(Cc3cc(F)cc(c3)C(F)(F)F)C(=O)c4ccccc24)c5ccc(CO)cc5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 L22 compound treatment -0.091 -0.0699 -0.16 0.054 0.0629 0.17 1.033 1.06813730569948 2.16621411082892 1.2556 0.5761 3186433 PK04_095236 OCc1ccc2[C@H]3N(C4CCCCC4)C(=O)C[C@@]3(C(=O)N(CC(F)(F)F)c2c1)c5ccc(cc5)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 L23 mock treatment 0.158 0.179 0.42 -0.029 -0.0201 -0.06 0.172 0.207137305699482 0.426730328932861 0.4578 0.7602 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 L24 mock treatment 0.095 0.116 0.27 0.258 0.267 0.73 -0.069 -0.0338626943005181 -0.0697616425424479 0.5409 0.6884 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 M01 compound treatment -0.667 -0.646 -1.52 -0.65 -0.641 -1.76 -0.412 -0.376862694300518 -0.776387145513531 -2.3425 -0.9552 3187444 PK04_095237 CC(C)CNC(=O)[C@]1(CC(=O)N(C(C)C)[C@@H]1c2ccc(CO)cc2)c3ccc(cc3)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 M02 compound treatment -0.182 -0.161 -0.38 -0.045 -0.0361 -0.1 0.087 0.122137305699482 0.251619052686383 -0.1304 -0.2804 3068593 PK04_095238 CC(C)N1[C@@H](c2ccc(CO)cc2)[C@@](C)(C(=O)NC3CC3)c4ccccc4C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 M03 compound treatment 0.51 0.531 1.25 0.188 0.197 0.54 -0.312 -0.276862694300518 -0.570373879341204 0.7045 0.4772 3187441 PK04_095239 CC(C)NC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2)C3CCCCC3)c4ccc(cc4)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 M04 compound treatment 0.075 0.0961 0.23 0.63 0.639 1.76 0.55 0.585137305699482 1.20546047506426 1.8401 0.8592 3068649 PK04_095240 COCCCNC(=O)[C@]1(C)[C@@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 M05 compound treatment -0.115 -0.0939 -0.22 0.273 0.282 0.77 -0.244 -0.208862694300518 -0.430284858344021 0.0713 0.0781 3068152 PK04_095241 CN(C)CCCNC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(Cc3ccccc3C(F)(F)F)C(=O)c4ccccc41)c5ccc(CO)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 M06 compound treatment -0.133 -0.112 -0.26 -0.19 -0.181 -0.5 -0.326 -0.290862694300518 -0.59921573660533 -0.7851 -0.9551 3068655 PK04_095242 C[C@]1([C@@H](N(Cc2ccccc2)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)NCC(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 M07 compound treatment 0.059 0.0801 0.19 2.04 2.05 3.78 -0.269 -0.233862694300518 -0.481788174887103 2.0102 0.5276 3068005 PK04_095243 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3C(F)(F)F)[C@@H]2c4ccc(CO)cc4)C(=O)O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 M08 compound treatment -0.19 -0.169 -0.4 -0.174 -0.165 -0.45 -0.125 -0.0898626943005181 -0.185129071598951 -0.5981 -0.9483 3187084 PK04_095244 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCCN3CCOCC3)c4ccccc4C(=O)N2Cc5ccccc5Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 M09 mock treatment -0.067 -0.0459 -0.11 0.0 0.00894 0.02 0.121 0.156137305699482 0.321663563184974 0.1376 0.4044 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 M10 mock treatment -0.059 -0.0379 -0.09 0.1 0.109 0.3 0.0 0.0351373056994819 0.072387511116458 0.1632 0.5089 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 M11 compound treatment 0.375 0.396 0.93 0.045 0.0539 0.15 0.057 0.0921373056994819 0.189815072834685 0.7332 0.7618 3186422 PK04_095245 CCCNC(=O)[C@]1(CC(=O)N(CC2(CC3CC4CC(C3)C2)C4)[C@@H]1c5ccc(CO)cc5I)c6ccc(cc6)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 M12 compound treatment -0.172 -0.151 -0.35 -0.091 -0.0821 -0.23 0.143 0.178137305699482 0.366986481742886 -0.1232 -0.2208 3068142 PK04_095246 CN(C)CCCNC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(C3CCCCC3)C(=O)c4ccccc41)c5ccc(CO)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 M13 mock treatment -0.194 -0.173 -0.41 0.0 0.00894 0.02 0.2 0.235137305699482 0.484414043461113 0.0591 0.0933 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 M14 mock treatment 0.171 0.192 0.45 0.029 0.0379 0.1 0.458 0.493137305699482 1.01592827018572 0.9077 0.8127 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 M15 compound treatment -0.514 -0.493 -1.16 0.059 0.0679 0.19 -0.393 -0.357862694300518 -0.737244624940789 -0.9873 -0.712 3068557 PK04_095247 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCc3ccccc3)c4ccccc4C(=O)N2C5CCCCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 M16 compound treatment -0.08 -0.0589 -0.14 0.045 0.0539 0.15 -0.197 -0.161862694300518 -0.333458623243027 -0.1869 -0.4789 3187170 PK04_095248 CCCNC(=O)[C@H]1[C@@H](N(Cc2ccccc2OC)C(=O)c3ccccc13)c4ccc(CO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 M17 compound treatment -0.136 -0.115 -0.27 0.286 0.295 0.81 -0.304 -0.268862694300518 -0.553892818047417 -0.0079 -0.0078 3187431 PK04_095249 CC(C)NC(=O)[C@]1(C)[C@@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 M18 compound treatment -0.185 -0.164 -0.39 -0.261 -0.252 -0.69 -0.31 -0.274862694300518 -0.566253614017757 -0.9494 -0.9746 3187074 PK04_095250 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCCN3CCOCC3)c4ccccc4C(=O)N2Cc5cc(cc(c5)C(F)(F)F)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 M19 compound treatment -0.235 -0.214 -0.5 -0.25 -0.241 -0.66 -0.043 -0.0078626943005181 -0.0161981933376428 -0.6823 -0.8201 3068552 PK04_095251 CC(C)NC(=O)[C@H]1[C@@H](N(C(C)C)C(=O)c2ccccc12)c3ccc(CO)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 M20 compound treatment -0.118 -0.0969 -0.23 0.133 0.142 0.39 0.0 0.0351373056994819 0.072387511116458 0.1354 0.2959 3068014 PK04_095252 COc1ccccc1CN2[C@@H](c3ccc(CO)cc3)[C@@](Cc4ccccc4I)(C(=O)O)c5ccccc5C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 M21 compound treatment -0.125 -0.104 -0.24 -0.192 -0.183 -0.5 -0.271 -0.235862694300518 -0.485908440210549 -0.712 -0.9611 3187086 PK04_095253 CC(C)NC(=O)[C@H]1[C@@H](N(Cc2ccccc2Cl)C(=O)c3ccccc13)c4ccc(CO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 M22 compound treatment -0.133 -0.112 -0.26 -0.111 -0.102 -0.28 -0.069 -0.0338626943005181 -0.0697616425424479 -0.3541 -0.906 3187428 PK04_095254 C[C@]1([C@@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)NC5CC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 M23 compound treatment 0.0 0.0211 0.05 0.143 0.152 0.42 -0.059 -0.0238626943005181 -0.0491603159252152 0.2413 0.5701 3187081 PK04_095255 CN(C)CCCNC(=O)[C@H]1[C@@H](N(Cc2ccccc2C(F)(F)F)C(=O)c3ccccc13)c4ccc(CO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 M24 compound treatment -0.034 -0.0129 -0.03 0.238 0.247 0.68 0.087 0.122137305699482 0.251619052686383 0.5195 0.7173 3068003 PK04_095256 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3)[C@@H]2c4ccc(CO)cc4)C(=O)O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 N01 compound treatment -0.333 -0.312 -0.73 -0.067 -0.0581 -0.16 -0.302 -0.266862694300518 -0.549772552723971 -0.8331 -0.8952 3187360 PK04_095257 C[C@]1([C@@H](N(Cc2ccc(OC(F)(F)F)cc2)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)NCc5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 N02 compound treatment -0.048 -0.0269 -0.06 0.067 0.0759 0.21 -0.043 -0.0078626943005181 -0.0161981933376428 0.0746 0.3412 3068231 PK04_095258 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3)C(=O)c4ccccc4[C@]52Cc6ccccc6N(CCN7CCOCC7)C5=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 N03 compound treatment 0.0 0.0211 0.05 0.059 0.0679 0.19 -0.423 -0.387862694300518 -0.799048604792487 -0.3249 -0.3952 3068544 PK04_095259 CC(C)NC(=O)[C@H]1[C@@H](N(C2Cc3ccccc3C2)C(=O)c4ccccc14)c5ccc(CO)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 N04 compound treatment -0.095 -0.0739 -0.17 -0.083 -0.0741 -0.2 0.156 0.191137305699482 0.393768206345289 0.0095 0.02 3187527 PK04_095260 OCc1ccc(cc1)[C@H]2N(CC3(CC4CC5CC(C4)C3)C5)C(=O)C[C@@]2(C(=O)O)c6ccc(cc6)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 N05 compound treatment 0.333 0.354 0.83 -0.217 -0.208 -0.57 0.021 0.0561373056994819 0.115650297012647 0.2177 0.214 3187260 PK04_095261 CCCNC(=O)[C@H]1[C@@H](N(C(C)C)C(=O)c2ccccc12)c3ccc(CO)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 N06 compound treatment -0.077 -0.0559 -0.13 -0.167 -0.158 -0.43 1.5 1.53513730569948 2.55472917222853 1.1483 0.4426 3186724 PK04_095262 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3Cl)[C@@H]2c4ccc(CO)cc4I)C(=O)NC5CC5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 N07 compound treatment 0.0 0.0211 0.05 -0.037 -0.0281 -0.08 0.628 0.663137305699482 1.36615082267867 0.7729 0.5645 3068501 PK04_095263 CCCNC(=O)[C@H]1[C@@H](N(Cc2ccc(OC(F)(F)F)cc2)C(=O)c3ccccc13)c4ccc(CO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 N08 compound treatment 0.118 0.139 0.33 0.304 0.313 0.86 0.412 0.447137305699482 0.921162167746447 1.2172 0.9349 3186871 PK04_095264 Cc1ccc(S[C@@]2(CC(=O)N([C@@H]2c3ccc(CO)cc3)C4CCCCC4)C(=O)NCC(F)(F)F)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 N09 mock treatment -0.1 -0.0789 -0.19 -0.071 -0.0621 -0.17 0.1 0.135137305699482 0.278400777288785 -0.0449 -0.1194 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 N10 mock treatment -0.286 -0.265 -0.62 -0.12 -0.111 -0.31 -0.444 -0.408862694300518 -0.842311390688676 -1.0223 -0.9367 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 N11 compound treatment -0.125 -0.104 -0.24 -0.073 -0.0641 -0.18 0.0 0.0351373056994819 0.072387511116458 -0.2009 -0.6487 3187070 PK04_095265 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCC(F)(F)F)c3ccccc3C(=O)N2Cc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 N12 compound treatment 0.211 0.232 0.55 0.214 0.223 0.61 0.524 0.559137305699482 1.15189702585945 1.334 0.9432 3186804 PK04_095266 CC(C)NC(=O)[C@]1(CC(=O)N(Cc2ccccc2)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 N13 mock treatment -0.091 -0.0699 -0.16 0.0 0.00894 0.02 0.057 0.0921373056994819 0.189815072834685 0.0289 0.1144 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 N14 mock treatment 0.45 0.471 1.11 -0.062 -0.0531 -0.15 0.042 0.0771373056994819 0.158913082908836 0.6474 0.5734 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 N15 compound treatment -0.045 -0.0239 -0.06 0.0 0.00894 0.02 0.067 0.102137305699482 0.210416399451917 0.1032 0.471 3186424 PK04_095267 OCc1ccc([C@H]2N(CC3(CC4CC5CC(C4)C3)C5)C(=O)C[C@@]2(C(=O)NCCN6CCOCC6)c7ccc(cc7)[N+](=O)[O-])c(I)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 N16 compound treatment -0.115 -0.0939 -0.22 -0.209 -0.2 -0.55 -0.22 -0.184862694300518 -0.380841674462662 -0.6648 -0.9439 3068226 PK04_095268 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3C(F)(F)F)C(=O)c4ccccc4[C@]52Cc6ccccc6N(Cc7ccccc7)C5=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 N17 compound treatment -0.22 -0.199 -0.47 0.04 0.0489 0.13 0.0 0.0351373056994819 0.072387511116458 -0.1507 -0.3062 3068455 PK04_095269 COc1ccc(CCNC(=O)[C@H]2[C@@H](N(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)C(=O)c4ccccc24)c5ccc(CO)cc5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 N18 compound treatment 0.0 0.0211 0.05 0.037 0.0459 0.13 -0.037 -0.0018626943005181 -0.00383739736730313 0.0994 0.732 3068137 PK04_095270 CN(C)CCCN1C(=O)[C@]2(CC(=O)N(CC3(CC4CC5CC(C4)C3)C5)[C@@H]2c6ccc(CO)cc16)c7ccc(cc7)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 N19 compound treatment 0.154 0.175 0.41 -0.083 -0.0741 -0.2 0.058 0.0931373056994819 0.191875205496408 0.2311 0.4642 3068647 PK04_095271 C[C@]1([C@@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)NCC(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 N20 compound treatment 0.375 0.396 0.93 -0.077 -0.0681 -0.19 -0.187 -0.151862694300518 -0.312857296625794 0.2494 0.2493 3186492 PK04_095272 OCc1ccc(cc1)[C@@H]2N(C3CCCCC3)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NCC(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 N21 compound treatment 0.095 0.116 0.27 -0.194 -0.185 -0.51 -0.095 -0.0598626943005181 -0.123325091747253 -0.2071 -0.3508 3067959 PK04_095273 COc1ccc(CCNC(=O)[C@]2(CC(=O)N([C@@H]2c3ccc(CO)cc3)C4CCCCC4)c5ccc(cc5)[N+](=O)[O-])cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 N22 compound treatment -0.214 -0.193 -0.45 -0.167 -0.158 -0.43 -0.579 -0.543862694300518 -1.12042930002132 -1.1596 -0.9028 3187526 PK04_095274 CC(C)N1[C@H](c2ccc(CO)cc2)[C@](CC1=O)(C(=O)O)c3ccc(cc3)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 N23 compound treatment 0.125 0.146 0.34 0.04 0.0489 0.13 0.083 0.118137305699482 0.24337852203949 0.4166 0.9423 3068468 PK04_095275 CCCNC(=O)[C@H]1[C@@H](N(Cc2ccccc2Cl)C(=O)c3ccccc13)c4ccc(CO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 N24 compound treatment -0.045 -0.0239 -0.06 -0.032 -0.0231 -0.06 -0.048 -0.0128626943005181 -0.0264988566462592 -0.0843 -0.9503 3068222 PK04_095276 COCCCN1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(Cc4ccccc4Cl)C(=O)c5ccccc52)c6ccc(CO)cc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 O01 compound treatment -0.25 -0.229 -0.54 0.217 0.226 0.62 0.12 0.155137305699482 0.319603430523251 0.2321 0.2632 3068590 PK04_095277 CC(C)NC(=O)[C@H]1[C@@H](N(CC2(CC3CC4CC(C3)C2)C4)C(=O)c5ccccc15)c6ccc(CO)cc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 O02 compound treatment -0.13 -0.109 -0.26 0.034 0.0429 0.12 0.0 0.0351373056994819 0.072387511116458 -0.038 -0.1304 3067977 PK04_095278 COCCCNC(=O)[C@]1(CC(=O)N(CC2(CC3CC4CC(C3)C2)C4)[C@@H]1c5ccc(CO)cc5)c6ccc(cc6)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 O03 compound treatment 0.087 0.108 0.25 -0.062 -0.0531 -0.15 -0.089 -0.0538626943005181 -0.110964295776913 -0.0014 -0.0044 3068512 PK04_095279 COc1ccccc1CN2[C@H]([C@H](C(=O)NCC(F)(F)F)c3ccccc3C2=O)c4ccc(CO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 O04 compound treatment 0.64 0.661 1.56 -0.111 -0.102 -0.28 0.575 0.610137305699482 1.25696379160734 1.4617 0.7239 3068637 PK04_095280 C[C@]1([C@@H](N(Cc2cc(F)cc(c2)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)NCCN5CCOCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 O05 compound treatment -0.179 -0.158 -0.37 -0.143 -0.134 -0.37 0.241 0.276137305699482 0.568879482591767 -0.0987 -0.1277 3068459 PK04_095281 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCC(F)(F)F)c3ccccc3C(=O)N2Cc4cc(cc(c4)C(F)(F)F)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 O06 compound treatment -0.13 -0.109 -0.26 0.065 0.0739 0.2 0.261 0.296137305699482 0.610082135826233 0.3217 0.4647 3187520 PK04_095282 Cc1ccc(S[C@@]2(CC(=O)N([C@@H]2c3ccc(CO)cc3)C4CCCCC4)C(=O)O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 O07 compound treatment -0.588 -0.567 -1.33 -0.16 -0.151 -0.42 -0.432 -0.396862694300518 -0.817589798747997 -1.4816 -0.9155 3186989 PK04_095283 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NC3CC3)c4ccccc4C(=O)N2Cc5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 O08 compound treatment -0.222 -0.201 -0.47 -0.355 -0.346 -0.95 0.474 0.509137305699482 1.04889039277329 -0.2162 -0.1449 3187364 PK04_095284 C[C@]1([C@@H](N(Cc2cc(F)cc(c2)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)NCc5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 O09 compound treatment 0.063 0.0841 0.2 -0.026 -0.0171 -0.05 0.0 0.0351373056994819 0.072387511116458 0.129 0.5975 3068604 PK04_095285 CCCNC(=O)[C@]1(C)[C@@H](N(Cc2ccc(OC(F)(F)F)cc2)C(=O)c3ccccc31)c4ccc(CO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 O10 compound treatment -0.118 -0.0969 -0.23 0.231 0.24 0.66 -0.042 -0.00686269430051811 -0.0141380606759195 0.2409 0.3453 3187362 PK04_095286 COCCCNC(=O)[C@]1(C)[C@@H](N(Cc2ccc(OC(F)(F)F)cc2)C(=O)c3ccccc31)c4ccc(CO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 O11 mock treatment 0.2 0.221 0.52 -0.171 -0.162 -0.45 0.077 0.112137305699482 0.23101772606915 0.1766 0.2444 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 O12 mock treatment 0.0 0.0211 0.05 -0.395 -0.386 -1.06 0.0 0.0351373056994819 0.072387511116458 -0.542 -0.5092 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 O13 compound treatment -0.25 -0.229 -0.54 -0.091 -0.0821 -0.23 0.088 0.123137305699482 0.253679185348106 -0.2946 -0.4628 3068644 PK04_095287 CC(C)CNC(=O)[C@]1(C)[C@@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 O14 compound treatment -0.391 -0.37 -0.87 0.276 0.285 0.78 -0.5 -0.464862694300518 -0.957678819745179 -0.6033 -0.3989 3068464 PK04_095288 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCc3ccccc3)c4ccccc4C(=O)N2Cc5ccccc5C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 O15 compound treatment 0.455 0.476 1.12 -0.333 -0.324 -0.89 0.615 0.650137305699482 1.33936909807627 0.9059 0.4622 3187516 PK04_095289 OCc1ccc(cc1)[C@H]2N(CC3(CC4CC5CC(C4)C3)C5)C(=O)C[C@@]2(C(=O)NCc6ccccc6)c7ccc(cc7)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 O16 compound treatment 0.071 0.0921 0.22 -0.097 -0.0881 -0.24 0.0 0.0351373056994819 0.072387511116458 0.0272 0.0818 3187164 PK04_095290 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCc3ccccc3)c4ccccc4C(=O)N2Cc5cc(F)cc(c5)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 O17 compound treatment -0.107 -0.0859 -0.2 -0.172 -0.163 -0.45 -0.2 -0.164862694300518 -0.339639021228197 -0.5714 -0.9565 3187177 PK04_095291 CC(C)CNC(=O)[C@H]1[C@@H](N(C(=O)c2ccccc12)c3ccc(C)cn3)c4ccc(CO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 O18 compound treatment 0.5 0.521 1.23 0.063 0.0719 0.2 0.182 0.217137305699482 0.447331655550094 1.0802 0.8184 3068546 PK04_095292 CN(C)CCCNC(=O)[C@H]1[C@@H](N(C2Cc3ccccc3C2)C(=O)c4ccccc14)c5ccc(CO)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 O19 compound treatment 0.333 0.354 0.83 -0.577 -0.568 -1.56 -0.806 -0.770862694300518 -1.5880794142325 -1.3371 -0.5624 3187256 PK04_095293 CC(C)CNC(=O)[C@H]1[C@@H](N(C2Cc3ccccc3C2)C(=O)c4ccccc14)c5ccc(CO)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 O20 compound treatment 0.0 0.0211 0.05 0.241 0.25 0.69 0.35 0.385137305699482 0.793433942719604 0.8833 0.8408 3187088 PK04_095294 COCCCNC(=O)[C@H]1[C@@H](N(Cc2ccccc2Cl)C(=O)c3ccccc13)c4ccc(CO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 O21 compound treatment -0.437 -0.416 -0.98 -0.257 -0.248 -0.68 -0.526 -0.490862694300518 -1.01124226894998 -1.5422 -0.9864 3186494 PK04_095295 COc1ccccc1CN2[C@@H](c3ccc(CO)cc3)[C@@](Cc4ccccc4I)(C(=O)NCC(C)C)c5ccccc5C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 O22 compound treatment 0.063 0.0841 0.2 0.667 0.676 1.86 -0.167 -0.131862694300518 -0.271654643391329 1.0297 0.5456 3187161 PK04_095296 CC(C)CNC(=O)[C@H]1[C@@H](N(Cc2cc(F)cc(c2)C(F)(F)F)C(=O)c3ccccc13)c4ccc(CO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 O23 compound treatment -0.133 -0.112 -0.26 -0.047 -0.0381 -0.1 -0.261 -0.225862694300518 -0.465307113593317 -0.481 -0.883 3187267 PK04_095297 CC(C)CNC(=O)[C@H]1[C@@H](N(C2CCCCC2)C(=O)c3ccccc13)c4ccc(CO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 O24 compound treatment 0.15 0.171 0.4 0.118 0.127 0.35 0.071 0.106137305699482 0.21865693009881 0.56 0.9727 3068502 PK04_095298 CC(C)CNC(=O)[C@H]1[C@@H](N(Cc2ccc(OC(F)(F)F)cc2)C(=O)c3ccccc13)c4ccc(CO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 P01 compound treatment 0.087 0.108 0.25 0.043 0.0519 0.14 0.379 0.414137305699482 0.853177789909579 0.7218 0.8006 3068591 PK04_095299 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCC(F)(F)F)c3ccccc3C(=O)N2CC4(CC5CC6CC(C5)C4)C6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 P02 compound treatment -0.038 -0.0169 -0.04 0.0 0.00894 0.02 -0.222 -0.186862694300518 -0.384961939786109 -0.231 -0.5957 3187521 PK04_095300 CC(C)N1[C@H](c2ccc(CO)cc2)[C@@](CC1=O)(Sc3ccc(C)cc3)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 P03 compound treatment 0.29 0.311 0.73 0.129 0.138 0.38 0.14 0.175137305699482 0.360806083757717 0.8497 0.9444 3186990 PK04_095301 COc1ccc(CCNC(=O)[C@H]2[C@@H](N(Cc3ccccc3)C(=O)c4ccccc24)c5ccc(CO)cc5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 P04 compound treatment -0.346 -0.325 -0.76 -0.209 -0.2 -0.55 -0.458 -0.422862694300518 -0.871153247952802 -1.2616 -0.9836 3186985 PK04_095302 CC(C)NC(=O)[C@]1(CC(=O)N(Cc2ccccc2)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 P05 compound treatment 0.115 0.136 0.32 0.182 0.191 0.52 0.085 0.120137305699482 0.247498787362936 0.6307 0.9518 3067579 PK04_095303 OCc1ccc([C@H]2N(CC3(CC4CC5CC(C4)C3)C5)C(=O)C[C@@]2(C(=O)NCC(F)(F)F)c6ccc(cc6)[N+](=O)[O-])c(I)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 P06 compound treatment -0.387 -0.366 -0.86 -0.296 -0.287 -0.79 0.105 0.140137305699482 0.288701440597402 -0.7856 -0.6533 3186975 PK04_095304 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3C(F)(F)F)[C@@H]2c4ccc(CO)cc4)C(=O)NCc5ccccc5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 P07 compound treatment 0.125 0.146 0.34 0.033 0.0419 0.12 -0.068 -0.0328626943005181 -0.0677015098807247 0.2259 0.6125 3068548 PK04_095305 CC(C)CNC(=O)[C@H]1[C@@H](N(C(C)C)C(=O)c2ccccc12)c3ccc(CO)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 P08 compound treatment 0.143 0.164 0.39 0.214 0.223 0.61 -0.182 -0.146862694300518 -0.302556633317178 0.4019 0.5121 3067563 PK04_095306 OCc1ccc2[C@H]3N(C4CCCCC4)C(=O)C[C@@]3(C(=O)N(CCN5CCOCC5)c2c1)c6ccc(cc6)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 P09 compound treatment -0.05 -0.0289 -0.07 0.156 0.165 0.45 0.611 0.646137305699482 1.33112856742938 0.991 0.7039 3067961 PK04_095307 OCc1ccc(cc1)[C@H]2N(C3CCCCC3)C(=O)C[C@@]2(C(=O)NCc4ccccc4)c5ccc(cc5)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 P10 compound treatment 0.053 0.0741 0.17 0.647 0.656 1.8 0.056 0.0911373056994819 0.187754940172961 1.2497 0.6864 3068015 PK04_095308 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 P11 mock treatment 0.158 0.179 0.42 1.0 1.01 2.77 0.0 0.0351373056994819 0.072387511116458 1.8857 0.6722 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 P12 mock treatment 0.227 0.248 0.58 0.125 0.134 0.37 -0.094 -0.0588626943005181 -0.12126495908553 0.4795 0.6844 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 P13 compound treatment -0.75 -0.729 -1.71 -0.583 -0.574 -1.58 -0.521 -0.485862694300518 -1.00094160564137 -2.4785 -0.9774 3187510 PK04_095309 CC(C)NC(=O)[C@]1(CC(=O)N(C(C)C)[C@@H]1c2ccc(CO)cc2)c3ccc(cc3)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 P14 compound treatment 0.36 0.381 0.9 0.483 0.492 1.35 0.038 0.0731373056994819 0.150672552261942 1.385 0.8502 3186495 PK04_095310 COc1ccccc1CN2[C@@H](c3ccc(CO)cc3)[C@@](Cc4ccccc4I)(C(=O)NCCN5CCOCC5)c6ccccc6C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 P15 compound treatment 0.061 0.0821 0.19 0.0 0.00894 0.02 0.378 0.413137305699482 0.851117657247856 0.6171 0.7068 3187437 PK04_095311 CC(C)NC(=O)[C@]1(C)[C@@H](N(Cc2ccccc2)C(=O)c3ccccc31)c4ccc(CO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 P16 compound treatment -0.286 -0.265 -0.62 0.028 0.0369 0.1 -0.025 0.0101373056994819 0.0208841945733762 -0.2891 -0.4577 3186625 PK04_095312 COc1ccccc1CN2[C@@H](c3ccc(CO)cc3)[C@]4(Cc5ccccc5N(C(C)C)C4=O)c6ccccc6C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 P17 compound treatment -0.107 -0.0859 -0.2 -0.289 -0.28 -0.77 -0.191 -0.155862694300518 -0.321097827272687 -0.7463 -0.8699 3068541 PK04_095313 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCCN3CCOCC3)c4ccccc4C(=O)N2C5Cc6ccccc6C5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 P18 compound treatment -0.214 -0.193 -0.45 0.5 0.509 1.4 -0.075 -0.0398626943005181 -0.0821224385127876 0.498 0.3382 3186878 PK04_095314 Cc1ccc(S[C@@]2(CC(=O)N(C3Cc4ccccc4C3)[C@@H]2c5ccc(CO)cc5)C(=O)NC6CC6)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 P19 compound treatment 0.091 0.112 0.26 0.222 0.231 0.63 0.0 0.0351373056994819 0.072387511116458 0.5604 0.8111 3187513 PK04_095315 CC(C)CNC(=O)[C@]1(CC(=O)N(CC2(CC3CC4CC(C3)C2)C4)[C@@H]1c5ccc(CO)cc5)c6ccc(cc6)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 P20 compound treatment 0.1 0.121 0.28 0.036 0.0449 0.12 -0.023 0.0121373056994819 0.0250044598968227 0.2502 0.8032 3068271 PK04_095316 Cc1ccc(S[C@@]2(CC(=O)N(C3Cc4ccccc4C3)[C@@H]2c5ccc(CO)cc5I)C(=O)NCc6ccccc6)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 P21 compound treatment -0.053 -0.0319 -0.08 -0.032 -0.0231 -0.06 0.0 0.0351373056994819 0.072387511116458 -0.0381 -0.3122 3068008 PK04_095317 CC(C)N1[C@H](c2ccc(CO)cc2I)[C@@](CC1=O)(Sc3ccc(C)cc3)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 P22 compound treatment 0.125 0.146 0.34 0.0 0.00894 0.02 -0.209 -0.173862694300518 -0.358180215183706 0.0058 0.0118 3068262 PK04_095318 CC(C)N1[C@H](c2ccc(CO)cc2I)[C@@](CC1=O)(Sc3ccc(C)cc3)C(=O)NCCN4CCOCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 P23 compound treatment 0.111 0.132 0.31 0.281 0.29 0.8 0.032 0.0671373056994819 0.138311756291603 0.7193 0.8303 3068469 PK04_095319 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NC3CC3)c4ccccc4C(=O)N2Cc5ccccc5Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2095 P24 compound treatment 0.391 0.412 0.97 0.367 0.376 1.03 0.406 0.441137305699482 0.908801371776108 1.6808 0.9986 3186794 PK04_095320 CCCNC(=O)[C@]1(CC(=O)N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 A01 compound treatment -0.185 -0.164 -0.39 0.438 0.447 1.23 -0.206 -0.170862694300518 -0.351999817198537 0.2832 0.2122 3186490 PK04_096001 COc1ccc(CCNC(=O)[C@]2(Cc3ccccc3I)[C@@H](N(C4CCCCC4)C(=O)c5ccccc52)c6ccc(CO)cc6)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 A02 compound treatment -0.17 -0.149 -0.35 -0.023 -0.0141 -0.04 0.061 0.0961373056994819 0.198055603481578 -0.1102 -0.2725 3186641 PK04_096002 CN(C)CCCN1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(Cc4ccccc4)C(=O)c5ccccc52)c6ccc(CO)cc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 A03 compound treatment 0.032 0.0531 0.12 0.25 0.259 0.71 0.214 0.249137305699482 0.513255900725239 0.7793 0.8794 3068261 PK04_096003 CC(C)N1[C@H](c2ccc(CO)cc2I)[C@@](CC1=O)(Sc3ccc(C)cc3)C(=O)NC4CC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 A04 compound treatment 0.31 0.331 0.78 0.0 0.00894 0.02 -0.082 -0.0468626943005181 -0.0965433671448505 0.4082 0.5198 3186971 PK04_096004 COCCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2Cl)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 A05 compound treatment -0.207 -0.186 -0.44 -0.35 -0.341 -0.94 -0.375 -0.339862694300518 -0.70016223702977 -1.1978 -0.9591 3186883 PK04_096005 COCCCNC(=O)[C@]1(CC(=O)N(C2Cc3ccccc3C2)[C@@H]1c4ccc(CO)cc4)Sc5ccc(C)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 A06 compound treatment -0.239 -0.218 -0.51 -0.318 -0.309 -0.85 -0.2 -0.164862694300518 -0.339639021228197 -0.9823 -0.9369 3068309 PK04_096006 CC(C)NC(=O)[C@]1(CC(=O)N(Cc2ccccc2C(F)(F)F)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 A07 compound treatment -0.2 -0.179 -0.42 0.524 0.533 1.46 0.0 0.0351373056994819 0.072387511116458 0.6443 0.4224 3186716 PK04_096007 COCCCNC(=O)[C@]1(CC(=O)N(C(C)C)[C@@H]1c2ccc(CO)cc2I)Sc3ccc(C)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 A08 compound treatment 0.556 0.577 1.36 0.042 0.0509 0.14 -0.085 -0.0498626943005181 -0.10272376513002 0.8053 0.5884 3068367 PK04_096008 COc1ccc(CCNC(=O)[C@]2(CC(=O)N(C3Cc4ccccc4C3)[C@@H]2c5ccc(CO)cc5)Sc6ccc(C)cc6)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 A09 compound treatment -0.062 -0.0409 -0.1 -0.304 -0.295 -0.81 -0.28 -0.244862694300518 -0.504449634166059 -0.8149 -0.8491 3068224 PK04_096009 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3C(F)(F)F)C(=O)c4ccccc4[C@]52Cc6ccccc6N(C7CC7)C5=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 A10 compound treatment 0.143 0.164 0.39 0.143 0.152 0.42 0.19 0.225137305699482 0.46381271684388 0.7317 0.9972 3186633 PK04_096010 COc1ccc(CCN2C(=O)[C@]3(Cc4ccccc24)[C@@H](N(Cc5ccccc5C(F)(F)F)C(=O)c6ccccc63)c7ccc(CO)cc7)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 A11 compound treatment 0.0 0.0211 0.05 0.05 0.0589 0.16 -0.385 -0.349862694300518 -0.720763563647003 -0.2939 -0.397 3186986 PK04_096011 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3)[C@@H]2c4ccc(CO)cc4)C(=O)NCC(F)(F)F)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 A12 compound treatment -0.167 -0.146 -0.34 0.048 0.0569 0.16 0.048 0.0831373056994819 0.171273878879175 -0.0089 -0.0215 3186640 PK04_096012 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3)C(=O)c4ccccc4[C@]52Cc6ccccc6N(CC(F)(F)F)C5=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 A13 mock treatment -0.343 -0.322 -0.76 -0.333 -0.324 -0.89 -0.538 -0.502862694300518 -1.03596386089066 -1.5494 -0.992 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 A14 mock treatment -0.291 -0.27 -0.63 -0.041 -0.0321 -0.09 0.0 0.0351373056994819 0.072387511116458 -0.3756 -0.5823 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 A15 compound treatment 0.813 0.834 1.96 -0.059 -0.0501 -0.14 -0.257 -0.221862694300518 -0.457066582946424 0.7896 0.391 3186881 PK04_096013 CC(C)NC(=O)[C@]1(CC(=O)N(C2Cc3ccccc3C2)[C@@H]1c4ccc(CO)cc4)Sc5ccc(C)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 A16 compound treatment -0.306 -0.285 -0.67 0.792 0.801 2.2 -0.06 -0.0248626943005181 -0.0512204485869384 0.8541 0.3712 3186790 PK04_096014 CCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2C(F)(F)F)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 A17 compound treatment -0.2 -0.179 -0.42 0.0 0.00894 0.02 -0.123 -0.0878626943005181 -0.181008806275505 -0.3333 -0.7265 3186485 PK04_096015 CC(C)CN1C(=O)[C@]2(CC(=O)N(CC3(CC4CC5CC(C4)C3)C5)[C@@H]2c6ccc(CO)cc16)c7ccc(cc7)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 A18 compound treatment -0.289 -0.268 -0.63 -0.556 -0.547 -1.5 -0.451 -0.415862694300518 -0.856732319320739 -1.7263 -0.9375 3186802 PK04_096016 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3)[C@@H]2c4ccc(CO)cc4I)C(=O)NCCN5CCOCC5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 A19 compound treatment -0.273 -0.252 -0.59 -0.364 -0.355 -0.98 0.0 0.0351373056994819 0.072387511116458 -0.8636 -0.755 3068405 PK04_096017 CCCNC(=O)[C@]1(CC(=O)N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 A20 compound treatment 0.0 0.0211 0.05 -0.115 -0.106 -0.29 0.067 0.102137305699482 0.210416399451917 -0.0181 -0.0498 3068141 PK04_096018 OCc1ccc(cc1)[C@@H]2N(C3CCCCC3)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NCc6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 A21 compound treatment 0.067 0.0881 0.21 -0.045 -0.0361 -0.1 0.083 0.118137305699482 0.24337852203949 0.203 0.6065 3186624 PK04_096019 COc1ccc(CCN2C(=O)[C@]3(Cc4ccccc24)[C@@H](N(Cc5ccccc5OC)C(=O)c6ccccc63)c7ccc(CO)cc7)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 A22 compound treatment -0.067 -0.0459 -0.11 0.375 0.384 1.05 -0.182 -0.146862694300518 -0.302556633317178 0.3721 0.3374 3068200 PK04_096020 COc1ccccc1CN2[C@@H](c3ccc(CO)cc3)[C@]4(Cc5ccccc5N(CCCN(C)C)C4=O)c6ccccc6C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 A23 compound treatment 0.063 0.0841 0.2 0.238 0.247 0.68 0.273 0.308137305699482 0.634803727766912 0.8725 0.9184 3068358 PK04_096021 CC(C)CNC(=O)[C@]1(CC(=O)N(C(C)C)[C@@H]1c2ccc(CO)cc2)Sc3ccc(C)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 A24 compound treatment 0.611 0.632 1.49 0.05 0.0589 0.16 0.238 0.273137305699482 0.562699084606597 1.2769 0.799 3068371 PK04_096022 CCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2Cl)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 B01 compound treatment 0.5 0.521 1.23 0.0 0.00894 0.02 0.034 0.0691373056994819 0.142432021615049 0.8042 0.6515 3187511 PK04_096023 CC(C)N1[C@H](c2ccc(CO)cc2)[C@](CC1=O)(C(=O)NCC(F)(F)F)c3ccc(cc3)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 B02 compound treatment 0.15 0.171 0.4 -0.059 -0.0501 -0.14 0.088 0.123137305699482 0.253679185348106 0.2995 0.6046 3187030 PK04_096024 OCCCc1cc[n+](Cc2cccc(OC(F)(F)F)c2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 B03 compound treatment 0.091 0.112 0.26 0.111 0.12 0.33 0.211 0.246137305699482 0.507075502740069 0.6353 0.9629 3187169 PK04_096025 CN(C)CCCNC(=O)[C@H]1[C@@H](N(Cc2ccc(OC(F)(F)F)cc2)C(=O)c3ccccc13)c4ccc(CO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 B04 compound treatment -0.04 -0.0189 -0.04 -0.013 -0.00406 -0.01 0.0 0.0351373056994819 0.072387511116458 0.0097 0.1134 3068853 PK04_096026 COc1cc2CCN(Cc3cccc(OC(F)(F)F)c3)C(C)c2cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 B05 compound treatment 0.273 0.294 0.69 -0.154 -0.145 -0.4 0.0 0.0351373056994819 0.072387511116458 0.2111 0.2633 3068457 PK04_096027 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCc3ccccc3)c4ccccc4C(=O)N2Cc5cc(cc(c5)C(F)(F)F)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 B06 compound treatment -0.143 -0.122 -0.29 -0.423 -0.414 -1.14 -0.25 -0.214862694300518 -0.442645654314361 -1.078 -0.8596 3068854 PK04_096028 C[n+]1ccc2ccc(O)cc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 B07 compound treatment -0.077 -0.0559 -0.13 -0.346 -0.337 -0.93 -0.417 -0.381862694300518 -0.786687808822148 -1.0648 -0.8712 3187352 PK04_096029 Cc1ccc(nc1)N2[C@@H](c3ccc(CO)cc3)[C@@](C)(C(=O)NCCN4CCOCC4)c5ccccc5C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 B08 compound treatment 0.0 0.0211 0.05 0.071 0.0799 0.22 -0.323 -0.287862694300518 -0.59303533862016 -0.1869 -0.2946 3187112 PK04_096030 COc1cc2CC[N+](=Cc2cc1O)Cc3cc4OCOc4cc3Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 B09 compound treatment -0.056 -0.0349 -0.08 0.038 0.0469 0.13 0.25 0.285137305699482 0.587420676547277 0.3662 0.6034 3068505 PK04_096031 CC(C)NC(=O)[C@H]1[C@@H](N(Cc2ccc(OC(F)(F)F)cc2)C(=O)c3ccccc13)c4ccc(CO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 B10 compound treatment -0.333 -0.312 -0.73 0.048 0.0569 0.16 -0.238 -0.202862694300518 -0.417924062373681 -0.5746 -0.6691 3068855 PK04_096032 C[n+]1ccc(CCCO)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 B11 compound treatment -0.687 -0.666 -1.57 -0.44 -0.431 -1.18 -0.875 -0.839862694300518 -1.73022856789141 -2.5872 -0.9885 3068374 PK04_096033 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3Cl)[C@@H]2c4ccc(CO)cc4)C(=O)NCc5ccccc5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 B12 compound treatment -0.24 -0.219 -0.51 0.703 0.712 1.96 0.263 0.298137305699482 0.614202401149679 1.1868 0.5614 3187113 PK04_096034 COc1cc2CCN(Cc3cc4OCOc4cc3Br)C(C=C)c2cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 B13 mock treatment 0.8 0.821 1.93 0.063 0.0719 0.2 -0.08 -0.0448626943005181 -0.0924231018214039 1.176 0.605 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 B14 mock treatment -0.115 -0.0939 -0.22 0.0 0.00894 0.02 -0.263 -0.227862694300518 -0.469427378916763 -0.3843 -0.74 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 B15 compound treatment -0.636 -0.615 -1.45 -0.286 -0.277 -0.76 -0.8 -0.764862694300518 -1.57571861826216 -2.1844 -0.9621 3187255 PK04_096035 COCCCNC(=O)[C@H]1[C@@H](N(C(=O)c2ccccc12)c3ccc(C)cn3)c4ccc(CO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 B16 compound treatment 0.536 0.557 1.31 -0.037 -0.0281 -0.08 -0.189 -0.153862694300518 -0.316977561949241 0.5292 0.3918 3068856 PK04_096036 Oc1ccc2cc[n+](Cc3sc4ccccc4c3Cl)cc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 B17 compound treatment 0.519 0.54 1.27 -0.433 -0.424 -1.17 -0.567 -0.531862694300518 -1.09570770808064 -0.5717 -0.2799 3068608 PK04_096037 CC(C)NC(=O)[C@]1(C)[C@@H](N(Cc2ccc(OC(F)(F)F)cc2)C(=O)c3ccccc31)c4ccc(CO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 B18 compound treatment -0.15 -0.129 -0.3 -0.261 -0.252 -0.69 0.15 0.185137305699482 0.381407410374949 -0.3547 -0.4189 3187114 PK04_096038 COc1cc2CCN(Cc3cc4OCOc4cc3Br)C(C5CC5)c2cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 B19 compound treatment -0.643 -0.622 -1.46 -0.208 -0.199 -0.55 -0.258 -0.222862694300518 -0.459126715608147 -1.4255 -0.8756 3187171 PK04_096039 COc1ccccc1CN2[C@H]([C@H](C(=O)NCC(C)C)c3ccccc3C2=O)c4ccc(CO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 B20 compound treatment 0.375 0.396 0.93 0.308 0.317 0.87 0.511 0.546137305699482 1.12511530125705 1.6904 0.9939 3068857 PK04_096040 OCCCc1cc[n+](Cc2ccc(o2)[N+](=O)[O-])cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 B21 compound treatment -0.316 -0.295 -0.69 -0.385 -0.376 -1.03 -0.667 -0.631862694300518 -1.30172097425297 -1.7486 -0.971 3068424 PK04_096041 CC(C)CNC(=O)[C@H]1[C@@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)c3ccccc13)c4ccc(CO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 B22 compound treatment -0.533 -0.512 -1.2 -0.143 -0.134 -0.37 -0.389 -0.353862694300518 -0.729004094293896 -1.3288 -0.9132 3187115 PK04_096042 COc1cc2CCN(Cc3cc4OCOc4cc3Br)C(C)c2cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 B23 compound treatment 0.118 0.139 0.33 0.083 0.0919 0.25 -0.286 -0.250862694300518 -0.516810430136398 0.0364 0.055 3187072 PK04_096043 CCCNC(=O)[C@H]1[C@@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)c3ccccc13)c4ccc(CO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 B24 compound treatment -0.167 -0.146 -0.34 -0.03 -0.0211 -0.06 0.286 0.321137305699482 0.661585452369314 0.1504 0.2012 3187116 PK04_096044 COC(=O)C1=CN(C)C(C=C(C=C1C(=O)OC)c2ccc(CO)cc2)c3cccs3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 C01 compound treatment 0.182 0.203 0.48 0.0 0.00894 0.02 0.52 0.555137305699482 1.14365649521256 0.9504 0.7666 3068218 PK04_096045 CC(C)N1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(Cc4ccccc4Cl)C(=O)c5ccccc52)c6ccc(CO)cc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 C02 compound treatment -0.214 -0.193 -0.45 -0.052 -0.0431 -0.12 0.217 0.252137305699482 0.519436298710409 -0.0304 -0.0434 3186566 PK04_096046 CC(C)N1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(C4CCCCC4)C(=O)c5ccccc52)c6ccc(CO)cc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 C03 compound treatment 0.05 0.0711 0.17 -0.219 -0.21 -0.58 0.349 0.384137305699482 0.791373810057881 0.2203 0.2217 3186549 PK04_096047 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3Cl)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NCC(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 C04 compound treatment 0.136 0.157 0.37 -0.061 -0.0521 -0.14 -0.3 -0.264862694300518 -0.545652287400524 -0.1842 -0.2732 3186726 PK04_096048 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3Cl)[C@@H]2c4ccc(CO)cc4I)C(=O)NCc5ccccc5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 C05 compound treatment -0.111 -0.0899 -0.21 0.0 0.00894 0.02 -0.036 -8.62694300518101E-4 -0.00177726470557985 -0.1089 -0.5116 3186792 PK04_096049 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3C(F)(F)F)[C@@H]2c4ccc(CO)cc4I)C(=O)NCCN5CCOCC5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 C06 compound treatment -0.042 -0.0209 -0.05 0.133 0.142 0.39 0.0 0.0351373056994819 0.072387511116458 0.2386 0.5969 3186987 PK04_096050 COCCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 C07 compound treatment -0.294 -0.273 -0.64 -0.192 -0.183 -0.5 -0.219 -0.183862694300518 -0.378781541800939 -0.8797 -0.9783 3068275 PK04_096051 CC(C)CNC(=O)[C@]1(CC(=O)N(Cc2ccccc2Cl)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 C08 compound treatment -0.05 -0.0289 -0.07 0.0 0.00894 0.02 -0.35 -0.314862694300518 -0.648658920486688 -0.3995 -0.6122 3186560 PK04_096052 CC(C)NC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(Cc3ccccc3)C(=O)c4ccccc41)c5ccc(CO)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 C09 compound treatment 0.25 0.271 0.64 0.303 0.312 0.86 -0.227 -0.191862694300518 -0.395262603094725 0.6349 0.5573 3068147 PK04_096053 COc1ccc(CCNC(=O)[C@]2(Cc3ccccc3I)[C@@H](N(Cc4ccccc4Cl)C(=O)c5ccccc52)c6ccc(CO)cc6)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 C10 compound treatment 0.125 0.146 0.34 -0.073 -0.0641 -0.18 -0.192 -0.156862694300518 -0.323157959934411 -0.0897 -0.1782 3186976 PK04_096054 CC(C)CNC(=O)[C@]1(CC(=O)N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 C11 mock treatment 0.2 0.221 0.52 0.032 0.0409 0.11 -0.217 -0.181862694300518 -0.374661276477493 0.149 0.2289 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 C12 mock treatment 0.0 0.0211 0.05 -0.167 -0.158 -0.43 0.0 0.0351373056994819 0.072387511116458 -0.1803 -0.4069 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 C13 compound treatment -0.087 -0.0659 -0.15 1.05 1.06 2.84 -0.649 -0.613862694300518 -1.26463858634195 0.821 0.2636 3186974 PK04_096055 COc1ccc(CCNC(=O)[C@]2(CC(=O)N(Cc3ccccc3C(F)(F)F)[C@@H]2c4ccc(CO)cc4)Sc5ccc(C)cc5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 C14 compound treatment 0.167 0.188 0.44 0.226 0.235 0.65 0.32 0.355137305699482 0.731629962867906 1.0506 0.9806 3186876 PK04_096056 CC(C)N1[C@H](c2ccc(CO)cc2)[C@@](CC1=O)(Sc3ccc(C)cc3)C(=O)NCCCN(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 C15 mock treatment 0.227 0.248 0.58 -0.088 -0.0791 -0.22 -0.275 -0.239862694300518 -0.494148970857443 -0.0737 -0.0927 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 C16 mock treatment 0.091 0.112 0.26 0.0 0.00894 0.02 0.022 0.0571373056994819 0.11771042967437 0.2344 0.8087 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 C17 compound treatment -0.172 -0.151 -0.35 0.067 0.0759 0.21 -0.271 -0.235862694300518 -0.485908440210549 -0.365 -0.5731 3186553 PK04_096057 COc1ccc(CCNC(=O)[C@]2(Cc3ccccc3I)[C@@H](N(Cc4ccccc4C(F)(F)F)C(=O)c5ccccc52)c6ccc(CO)cc6)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 C18 compound treatment 0.296 0.317 0.75 0.094 0.103 0.28 0.143 0.178137305699482 0.366986481742886 0.8059 0.9177 3186634 PK04_096058 CC(C)N1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(Cc4ccccc4C(F)(F)F)C(=O)c5ccccc52)c6ccc(CO)cc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 C19 compound treatment 0.167 0.188 0.44 0.185 0.194 0.53 -0.1 -0.0648626943005181 -0.133625755055869 0.486 0.6889 3186638 PK04_096059 COc1ccc(CCN2C(=O)[C@]3(Cc4ccccc24)[C@@H](N(Cc5ccccc5)C(=O)c6ccccc63)c7ccc(CO)cc7)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 C20 compound treatment 0.05 0.0711 0.17 0.069 0.0779 0.21 0.6 0.635137305699482 1.30846710815042 0.9757 0.7301 3068219 PK04_096060 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3Cl)C(=O)c4ccccc4[C@]52Cc6ccccc6N(CC(F)(F)F)C5=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 C21 compound treatment 0.071 0.0921 0.22 0.324 0.333 0.91 0.522 0.557137305699482 1.14777676053601 1.316 0.887 3068151 PK04_096061 CC(C)NC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(Cc3ccccc3C(F)(F)F)C(=O)c4ccccc41)c5ccc(CO)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 C22 compound treatment 0.063 0.0841 0.2 0.5 0.509 1.4 -0.074 -0.0388626943005181 -0.0800623058510643 0.8754 0.6188 3068158 PK04_096062 OCc1ccc(cc1)[C@@H]2N(C3CCCCC3)C(=O)c4ccccc4[C@]52Cc6ccccc6N(CC(F)(F)F)C5=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 C23 compound treatment 0.063 0.0841 0.2 -0.156 -0.147 -0.4 0.083 0.118137305699482 0.24337852203949 0.0215 0.042 3186800 PK04_096063 COCCCNC(=O)[C@]1(CC(=O)N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 C24 compound treatment 0.15 0.171 0.4 -0.034 -0.0251 -0.07 -0.111 -0.0758626943005181 -0.156287214334825 0.1024 0.2342 3068376 PK04_096064 CN(C)CCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2Cl)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 D01 compound treatment 0.087 0.108 0.25 0.292 0.301 0.83 0.2 0.235137305699482 0.484414043461113 0.9039 0.9117 3068407 PK04_096065 Cc1ccc(S[C@@]2(CC(=O)N(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)[C@@H]2c4ccc(CO)cc4)C(=O)NC5CC5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 D02 compound treatment 0.038 0.0591 0.14 0.3 0.309 0.85 0.073 0.108137305699482 0.222777195422257 0.699 0.7867 3187117 PK04_096066 CN1C(=O)C2C(C3C(N(Cc4cccc(OC(F)(F)F)c4)C2C=C3CCCO)c5ccc(CN6CCCC6)cc5)C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 D03 compound treatment 0.741 0.762 1.79 0.029 0.0379 0.1 -0.018 0.0171373056994819 0.0353051232054391 1.1157 0.6211 3187274 PK04_096067 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NC3CC3)c4ccccc4C(=O)N2CC5(CC6CC7CC(C6)C5)C7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 D04 compound treatment -0.321 -0.3 -0.71 -0.562 -0.553 -1.52 -0.465 -0.429862694300518 -0.885574176584865 -1.796 -0.9477 3068858 PK04_096068 COc1cc2CCN(Cc3cccc(OC(F)(F)F)c3)C(C=C)c2cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 D05 compound treatment 0.034 0.0551 0.13 0.289 0.298 0.82 0.175 0.210137305699482 0.432910726918031 0.7975 0.8528 3187075 PK04_096069 CN(C)CCCNC(=O)[C@H]1[C@@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)c3ccccc13)c4ccc(CO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 D06 compound treatment -0.154 -0.133 -0.31 0.571 0.58 1.59 -0.244 -0.208862694300518 -0.430284858344021 0.4911 0.2923 3187118 PK04_096070 OCCCC1=CC(N(Cc2cc3OCOc3cc2Br)/C(=N\P(=O)(Oc4ccccc4)Oc5ccccc5)/C1)c6ccc(CN7CCCC7)cc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 D07 compound treatment 0.217 0.238 0.56 0.429 0.438 1.2 0.212 0.247137305699482 0.509135635401792 1.3121 0.923 3068634 PK04_096071 CC(C)CNC(=O)[C@]1(C)[C@@H](N(Cc2cc(F)cc(c2)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 D08 compound treatment -0.286 -0.265 -0.62 -0.125 -0.116 -0.32 -0.1 -0.0648626943005181 -0.133625755055869 -0.621 -0.8715 3068859 PK04_096072 OCc1ccc(cc1)c2cc[n+](Cc3ccc(o3)[N+](=O)[O-])cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 D09 compound treatment 0.238 0.259 0.61 -0.235 -0.226 -0.62 -0.075 -0.0398626943005181 -0.0821224385127876 -0.0541 -0.0619 3067975 PK04_096073 CC(C)NC(=O)[C@]1(CC(=O)N(CC2(CC3CC4CC(C3)C2)C4)[C@@H]1c5ccc(CO)cc5)c6ccc(cc6)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 D10 compound treatment 0.087 0.108 0.25 0.607 0.616 1.69 0.359 0.394137305699482 0.811975136675114 1.5928 0.8408 3068860 PK04_096074 COc1cc2CCN(Cc3ccc(o3)[N+](=O)[O-])C(C)c2cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 D11 mock treatment 0.0 0.0211 0.05 -0.194 -0.185 -0.51 -0.1 -0.0648626943005181 -0.133625755055869 -0.342 -0.6477 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 D12 mock treatment 0.136 0.157 0.37 0.586 0.595 1.63 -0.139 -0.103862694300518 -0.213970928863077 1.0337 0.6118 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 D13 compound treatment 0.13 0.151 0.36 0.56 0.569 1.56 0.538 0.573137305699482 1.18073888312358 1.7895 0.8988 3187429 PK04_096075 C[C@]1([C@@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)NCCN5CCOCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 D14 compound treatment -0.241 -0.22 -0.52 0.758 0.767 2.11 -0.154 -0.118862694300518 -0.244872918788926 0.7767 0.3557 3187119 PK04_096076 CN1C(=O)C2C(C3C(C4CC4)N(Cc5cccc(OC(F)(F)F)c5)C2C=C3CCCO)C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 D15 mock treatment -0.148 -0.127 -0.3 0.161 0.17 0.47 -0.127 -0.0918626943005181 -0.189249336922398 -0.012 -0.0205 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 D16 mock treatment 0.115 0.136 0.32 0.067 0.0759 0.21 -0.22 -0.184862694300518 -0.380841674462662 0.0855 0.1584 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 D17 compound treatment -0.37 -0.349 -0.82 -0.795 -0.786 -2.16 0.051 0.0861373056994819 0.177454276864345 -1.6184 -0.6984 3187348 PK04_096077 CC(C)NC(=O)[C@]1(C)[C@@H](N(C(C)C)C(=O)c2ccccc21)c3ccc(CO)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 D18 compound treatment 0.36 0.381 0.9 0.143 0.152 0.42 -0.25 -0.214862694300518 -0.442645654314361 0.5031 0.4643 3068861 PK04_096078 COc1cc2CCN(Cc3ccc(o3)[N+](=O)[O-])C(C4CC4)c2cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 D19 compound treatment -1.053 -1.03 -2.43 -1.037 -1.03 -2.82 -0.7 -0.664862694300518 -1.36970535208983 -3.8232 -0.9634 3187354 PK04_096079 CC(C)NC(=O)[C@]1(C)[C@@H](N(C(=O)c2ccccc21)c3ccc(C)cn3)c4ccc(CO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 D20 compound treatment -0.6 -0.579 -1.36 -0.226 -0.217 -0.6 -0.471 -0.435862694300518 -0.897934972555204 -1.649 -0.9494 3187120 PK04_096080 OCc1ccc(cc1)c2cc[n+](Cc3sc4ccccc4c3Cl)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 D21 compound treatment -1.0 -0.979 -2.3 -1.111 -1.1 -3.03 -0.474 -0.438862694300518 -0.904115370540374 -3.5998 -0.9206 3187433 PK04_096081 CCCNC(=O)[C@]1(C)[C@@H](N(Cc2ccccc2)C(=O)c3ccccc31)c4ccc(CO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 D22 compound treatment 0.333 0.354 0.83 0.161 0.17 0.47 0.028 0.0631373056994819 0.13007122564471 0.8257 0.8567 3068862 PK04_096082 COc1cc2CCN(C)C(C)c2cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 D23 compound treatment 0.111 0.132 0.31 0.0 0.00894 0.02 0.273 0.308137305699482 0.634803727766912 0.5601 0.792 3068462 PK04_096083 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NC3CC3)c4ccccc4C(=O)N2Cc5ccccc5C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 D24 compound treatment 0.167 0.188 0.44 0.194 0.203 0.56 0.722 0.757137305699482 1.55980329288066 1.478 0.862 3187121 PK04_096084 COC(=O)C1=CN(Cc2sc3ccccc3c2Cl)C(C=C(C=C1C(=O)OC)c4ccc(CO)cc4)C5CC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 E01 mock treatment -0.478 -0.457 -1.07 -0.625 -0.616 -1.69 -0.161 -0.125862694300518 -0.259293847420989 -1.7476 -0.8643 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 E02 mock treatment -0.172 -0.151 -0.35 0.0 0.00894 0.02 -0.31 -0.274862694300518 -0.566253614017757 -0.5177 -0.7741 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 E03 compound treatment 0.167 0.188 0.44 0.118 0.127 0.35 0.0 0.0351373056994819 0.072387511116458 0.4987 0.8778 3186708 PK04_096085 Cc1ccc(S[C@@]2(CC(=O)N([C@@H]2c3ccc(CO)cc3I)C4CCCCC4)C(=O)NCCN5CCOCC5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 E04 compound treatment 0.257 0.278 0.65 -0.115 -0.106 -0.29 0.151 0.186137305699482 0.383467543036672 0.4309 0.5304 3186710 PK04_096086 CC(C)NC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2I)C3CCCCC3)Sc4ccc(C)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 E05 compound treatment 0.15 0.171 0.4 -0.048 -0.0391 -0.11 -0.3 -0.264862694300518 -0.545652287400524 -0.1446 -0.2106 3186888 PK04_096087 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3Cl)[C@@H]2c4ccc(CO)cc4)C(=O)NCC(F)(F)F)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 E06 compound treatment 0.017 0.0381 0.09 -0.077 -0.0681 -0.19 -0.182 -0.146862694300518 -0.302556633317178 -0.2309 -0.6294 3186565 PK04_096088 OCc1ccc(cc1)[C@@H]2N(C3CCCCC3)C(=O)c4ccccc4[C@]52Cc6ccccc6N(Cc7ccccc7)C5=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 E07 compound treatment 0.059 0.0801 0.19 -0.13 -0.121 -0.33 0.4 0.435137305699482 0.896440575805768 0.4343 0.4457 3186983 PK04_096089 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3)[C@@H]2c4ccc(CO)cc4)C(=O)NCCN5CCOCC5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 E08 compound treatment -0.111 -0.0899 -0.21 -0.121 -0.112 -0.31 -0.043 -0.0078626943005181 -0.0161981933376428 -0.3092 -0.827 3067581 PK04_096090 CCCN1C(=O)[C@]2(CC(=O)N([C@@H]2c3ccc(CO)cc13)C4CCCCC4)c5ccc(cc5)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 E09 mock treatment 0.0 0.0211 0.05 -0.125 -0.116 -0.32 -0.171 -0.135862694300518 -0.279895174038222 -0.317 -0.7421 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 E10 mock treatment 0.0 0.0211 0.05 0.0 0.00894 0.02 0.095 0.130137305699482 0.268100113980169 0.1977 0.722 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 E11 compound treatment -0.211 -0.19 -0.45 -0.061 -0.0521 -0.14 -0.292 -0.256862694300518 -0.529171226106738 -0.646 -0.9136 3186717 PK04_096091 CC(C)CNC(=O)[C@]1(CC(=O)N(C2Cc3ccccc3C2)[C@@H]1c4ccc(CO)cc4I)Sc5ccc(C)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 E12 compound treatment 0.227 0.248 0.58 -0.105 -0.0961 -0.26 0.043 0.0781373056994819 0.160973215570559 0.2775 0.4202 3068221 PK04_096092 CN(C)CCCN1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(Cc4ccccc4Cl)C(=O)c5ccccc52)c6ccc(CO)cc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 E13 compound treatment 0.0 0.0211 0.05 0.063 0.0719 0.2 0.261 0.296137305699482 0.610082135826233 0.495 0.7696 3068273 PK04_096093 CN(C)CCCNC(=O)[C@]1(CC(=O)N(C2Cc3ccccc3C2)[C@@H]1c4ccc(CO)cc4I)Sc5ccc(C)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 E14 compound treatment 0.708 0.729 1.72 0.0 0.00894 0.02 -0.435 -0.399862694300518 -0.823770196733166 0.5289 0.2779 3068377 PK04_096094 CCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2C(F)(F)F)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 E15 compound treatment 0.75 0.771 1.81 0.118 0.127 0.35 -0.132 -0.0968626943005181 -0.199550000231014 1.1335 0.6101 3068408 PK04_096095 Cc1ccc(S[C@@]2(CC(=O)N(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)[C@@H]2c4ccc(CO)cc4)C(=O)NCc5ccccc5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 E16 compound treatment -0.366 -0.345 -0.81 -0.16 -0.151 -0.42 -0.128 -0.0928626943005181 -0.191309469584121 -0.8185 -0.879 3186635 PK04_096096 CN(C)CCCN1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(Cc4ccccc4C(F)(F)F)C(=O)c5ccccc52)c6ccc(CO)cc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 E17 mock treatment 0.438 0.459 1.08 0.0 0.00894 0.02 -0.417 -0.381862694300518 -0.786687808822148 0.1836 0.1374 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 E18 mock treatment -0.554 -0.533 -1.25 0.318 0.327 0.9 0.02 0.0551373056994819 0.113590164350924 -0.1395 -0.0902 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 E19 compound treatment 0.125 0.146 0.34 -0.182 -0.173 -0.48 -0.426 -0.390862694300518 -0.805229002777657 -0.541 -0.543 3186791 PK04_096097 CC(C)CNC(=O)[C@]1(CC(=O)N(Cc2ccccc2C(F)(F)F)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 E20 compound treatment 0.263 0.284 0.67 -0.028 -0.0191 -0.05 -0.26 -0.224862694300518 -0.463246980931593 0.0882 0.1082 3068233 PK04_096098 CC(C)N1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(Cc4ccccc4)C(=O)c5ccccc52)c6ccc(CO)cc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 E21 compound treatment -0.187 -0.166 -0.39 -0.083 -0.0741 -0.2 -0.13 -0.0948626943005181 -0.195429734907568 -0.4556 -0.9462 3186719 PK04_096099 COc1ccc(CCNC(=O)[C@]2(CC(=O)N(C3Cc4ccccc4C3)[C@@H]2c5ccc(CO)cc5I)Sc6ccc(C)cc6)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 E22 compound treatment 0.357 0.378 0.89 0.2 0.209 0.57 0.2 0.235137305699482 0.484414043461113 1.1247 0.966 3186789 PK04_096100 CN(C)CCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2Cl)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 E23 compound treatment 0.063 0.0841 0.2 -0.19 -0.181 -0.5 -0.292 -0.256862694300518 -0.529171226106738 -0.4785 -0.6356 3186803 PK04_096101 COc1ccc(CCNC(=O)[C@]2(CC(=O)N(Cc3ccccc3)[C@@H]2c4ccc(CO)cc4I)Sc5ccc(C)cc5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 E24 compound treatment -0.5 -0.479 -1.13 -0.316 -0.307 -0.84 -0.591 -0.555862694300518 -1.145150891962 -1.7987 -0.9913 3186711 PK04_096102 CN(C)CCCNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2I)C3CCCCC3)Sc4ccc(C)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 F01 mock treatment -0.05 -0.0289 -0.07 -0.062 -0.0531 -0.15 0.2 0.235137305699482 0.484414043461113 0.1563 0.3062 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 F02 mock treatment -0.167 -0.146 -0.34 -0.526 -0.517 -1.42 -0.895 -0.859862694300518 -1.77143122112587 -2.0411 -0.8888 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 F03 compound treatment 0.083 0.104 0.24 0.1 0.109 0.3 0.136 0.171137305699482 0.352565553110823 0.5178 0.9894 3068521 PK04_096103 CCCNC(=O)[C@H]1[C@@H](N(C2Cc3ccccc3C2)C(=O)c4ccccc14)c5ccc(CO)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 F04 compound treatment 0.393 0.414 0.97 0.444 0.453 1.24 0.207 0.242137305699482 0.498834972093176 1.569 0.9467 3187122 PK04_096104 COC(=O)C1=CN(Cc2cc3OCOc3cc2Br)C(C=C(CCCO)C=C1C(=O)OC)c4ccc(CN5CCCC5)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 F05 compound treatment -0.143 -0.122 -0.29 0.107 0.116 0.32 -0.032 0.0031373056994819 0.00646326594131324 0.0221 0.0516 3068461 PK04_096105 CCCNC(=O)[C@H]1[C@@H](N(Cc2ccccc2C(F)(F)F)C(=O)c3ccccc13)c4ccc(CO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 F06 compound treatment -0.2 -0.179 -0.42 -0.179 -0.17 -0.47 -0.087 -0.0518626943005181 -0.106844030453467 -0.5744 -0.9006 3068863 PK04_096106 COc1cc2CCN(Cc3sc4ccccc4c3Cl)C(c5ccc(CN6CCCC6)cc5)c2cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 F07 compound treatment -0.125 -0.104 -0.24 0.233 0.242 0.66 0.056 0.0911373056994819 0.187754940172961 0.3511 0.4792 3187077 PK04_096107 CC(C)CNC(=O)[C@H]1[C@@H](N(Cc2ccccc2C(F)(F)F)C(=O)c3ccccc13)c4ccc(CO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 F08 compound treatment 0.278 0.299 0.7 0.115 0.124 0.34 -0.208 -0.172862694300518 -0.356120082521983 0.3973 0.4625 3187123 PK04_096108 CN/1C(C=C(CCCO)C\C1=N\P(=O)(Oc2ccccc2)Oc3ccccc3)c4ccc(CN5CCCC5)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 F09 mock treatment 0.5 0.521 1.23 -0.034 -0.0251 -0.07 0.056 0.0911373056994819 0.187754940172961 0.7764 0.6251 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 F10 mock treatment -0.867 -0.846 -1.99 -0.444 -0.435 -1.2 -1.053 -1.01786269430052 -2.09693218167815 -3.0497 -0.9749 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 F11 compound treatment 0.0 0.0211 0.05 -0.077 -0.0681 -0.19 0.25 0.285137305699482 0.587420676547277 0.2599 0.4202 3187438 PK04_096109 CN(C)CCCNC(=O)[C@]1(C)[C@@H](N(Cc2ccccc2)C(=O)c3ccccc31)c4ccc(CO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 F12 compound treatment 0.25 0.271 0.64 0.447 0.456 1.25 0.409 0.444137305699482 0.914981769761277 1.6198 0.9657 3187124 PK04_096110 COC(=O)C1=CN(Cc2cccc(OC(F)(F)F)c2)C(C=C(C=C1C(=O)OC)c3ccc(CO)cc3)c4cccs4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 F13 compound treatment -0.111 -0.0899 -0.21 0.063 0.0719 0.2 -0.269 -0.233862694300518 -0.481788174887103 -0.2861 -0.509 3068559 PK04_096111 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCC(F)(F)F)c3ccccc3C(=O)N2C4CCCCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 F14 compound treatment 0.231 0.252 0.59 0.0 0.00894 0.02 0.053 0.0881373056994819 0.181574542187792 0.4614 0.7434 3068864 PK04_096112 COC(=O)C1=CN(C)C(C=C(CCCO)C=C1C(=O)OC)c2cccs2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 F15 compound treatment -0.13 -0.109 -0.26 0.25 0.259 0.71 0.087 0.122137305699482 0.251619052686383 0.4082 0.5122 3186801 PK04_096113 CC(C)CNC(=O)[C@]1(CC(=O)N(Cc2ccccc2)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 F16 compound treatment 0.192 0.213 0.5 -0.114 -0.105 -0.29 0.118 0.153137305699482 0.315483165199804 0.3049 0.4628 3187125 PK04_096114 COC(=O)C1=CN(Cc2sc3ccccc3c2Cl)C(C=C(CCCO)C=C1C(=O)OC)C4CC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 F17 mock treatment 0.152 0.173 0.41 -0.037 -0.0281 -0.08 -0.413 -0.377862694300518 -0.778447278175254 -0.2588 -0.2935 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 F18 mock treatment -0.412 -0.391 -0.92 -0.292 -0.283 -0.78 -0.692 -0.656862694300518 -1.35322429079605 -1.7612 -0.9722 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 F19 compound treatment -0.267 -0.246 -0.58 -0.259 -0.25 -0.69 -0.269 -0.233862694300518 -0.481788174887103 -1.0088 -0.9898 3186718 PK04_096115 Cc1ccc(S[C@@]2(CC(=O)N(C3Cc4ccccc4C3)[C@@H]2c5ccc(CO)cc5I)C(=O)NC6CC6)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 F20 compound treatment 0.353 0.374 0.88 0.379 0.388 1.07 0.179 0.214137305699482 0.441151257564924 1.3783 0.9499 3068865 PK04_096116 COC(=O)C1=CN(Cc2cc3OCOc3cc2Br)C(C=C(CCCO)C=C1C(=O)OC)c4cccs4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 F21 compound treatment 0.389 0.41 0.96 0.3 0.309 0.85 0.353 0.388137305699482 0.799614340704774 1.5088 0.9969 3067569 PK04_096117 CC(C)NC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2I)C3CCCCC3)c4ccc(cc4)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 F22 compound treatment -0.267 -0.246 -0.58 -0.179 -0.17 -0.47 0.0 0.0351373056994819 0.072387511116458 -0.5619 -0.7522 3187126 PK04_096118 COc1cc2CCN(Cc3ccc(o3)[N+](=O)[O-])C(C=C)c2cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 F23 compound treatment -0.5 -0.479 -1.13 -0.6 -0.591 -1.62 -1.15 -1.11486269430052 -2.29676504986531 -2.9141 -0.9617 3068643 PK04_096119 COCCCNC(=O)[C@]1(C)[C@@H](N(Cc2cc(F)cc(c2)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 F24 compound treatment -0.286 -0.265 -0.62 -0.114 -0.105 -0.29 0.0 0.0351373056994819 0.072387511116458 -0.4846 -0.7018 3187127 PK04_096120 CN/1C(C=C(C\C1=N\P(=O)(Oc2ccccc2)Oc3ccccc3)c4ccc(CO)cc4)c5cccs5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 G01 compound treatment -0.167 -0.146 -0.34 -0.053 -0.0441 -0.12 -0.069 -0.0338626943005181 -0.0697616425424479 -0.3083 -0.8321 3186434 PK04_096121 CN(C)CCCN1C(=O)[C@]2(CC(=O)N([C@@H]2c3ccc(CO)cc13)C4CCCCC4)c5ccc(cc5)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 G02 compound treatment 0.519 0.54 1.27 -0.227 -0.218 -0.6 0.033 0.0681373056994819 0.140371888953326 0.4687 0.332 3067602 PK04_096122 CC(C)N1C(=O)[C@]2(CC(=O)N([C@@H]2c3ccc(CO)cc13)C4CCCCC4)c5ccc(cc5)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 G03 mock treatment -0.087 -0.0659 -0.15 -0.455 -0.446 -1.23 -0.167 -0.131862694300518 -0.271654643391329 -0.9539 -0.7542 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 G04 mock treatment -0.429 -0.408 -0.96 -0.023 -0.0141 -0.04 -0.408 -0.372862694300518 -0.768146614866638 -1.0198 -0.8293 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 G05 compound treatment -0.148 -0.127 -0.3 -0.143 -0.134 -0.37 -0.214 -0.178862694300518 -0.368480878492323 -0.5977 -0.9955 3068238 PK04_096123 COc1ccc(CCNC(=O)[C@]2(CC(=O)N([C@@H]2c3ccc(CO)cc3I)C4CCCCC4)Sc5ccc(C)cc5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 G06 compound treatment 0.28 0.301 0.71 0.063 0.0719 0.2 0.0 0.0351373056994819 0.072387511116458 0.5649 0.7644 3068315 PK04_096124 Cc1ccc(S[C@@]2(CC(=O)N(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)[C@@H]2c4ccc(CO)cc4I)C(=O)NC5CC5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 G07 compound treatment -0.391 -0.37 -0.87 -0.25 -0.241 -0.66 -0.6 -0.564862694300518 -1.16369208591751 -1.5566 -0.9748 3186805 PK04_096125 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3)[C@@H]2c4ccc(CO)cc4I)C(=O)NCC(F)(F)F)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 G08 compound treatment 0.056 0.0771 0.18 0.143 0.152 0.42 0.455 0.490137305699482 1.00974787220055 0.9288 0.8385 3186712 PK04_096126 COCCCNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2I)C3CCCCC3)Sc4ccc(C)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 G09 compound treatment -0.045 -0.0239 -0.06 0.059 0.0679 0.19 -0.304 -0.268862694300518 -0.553892818047417 -0.2444 -0.4163 3068360 PK04_096127 CC(C)N1[C@H](c2ccc(CO)cc2)[C@@](CC1=O)(Sc3ccc(C)cc3)C(=O)NCCN4CCOCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 G10 compound treatment 0.0 0.0211 0.05 -0.182 -0.173 -0.48 -0.091 -0.0558626943005181 -0.11508456110036 -0.3123 -0.6351 3186431 PK04_096128 COc1ccc(CCN2C(=O)[C@]3(CC(=O)N([C@@H]3c4ccc(CO)cc24)C5CCCCC5)c6ccc(cc6)[N+](=O)[O-])cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 G11 compound treatment 0.063 0.0841 0.2 0.25 0.259 0.71 0.043 0.0781373056994819 0.160973215570559 0.618 0.8176 3186642 PK04_096129 CCCNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2I)C3CCCCC3)Sc4ccc(C)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 G12 compound treatment -0.143 -0.122 -0.29 0.091 0.0999 0.27 0.103 0.138137305699482 0.284581175273955 0.1573 0.322 3068326 PK04_096130 CCCNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2)C3CCCCC3)Sc4ccc(C)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 G13 compound treatment 0.1 0.121 0.28 0.1 0.109 0.3 -0.071 -0.0358626943005181 -0.0738819078658945 0.2947 0.7019 3186484 PK04_096131 CCCN1C(=O)[C@]2(CC(=O)N(CC3(CC4CC5CC(C4)C3)C5)[C@@H]2c6ccc(CO)cc16)c7ccc(cc7)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 G14 compound treatment -0.182 -0.161 -0.38 -0.207 -0.198 -0.54 -0.083 -0.0478626943005181 -0.0986034998065738 -0.5896 -0.8798 3068146 PK04_096132 CC(C)CNC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(Cc3ccccc3Cl)C(=O)c4ccccc41)c5ccc(CO)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 G15 compound treatment 0.381 0.402 0.95 -0.441 -0.432 -1.19 0.029 0.0641373056994819 0.132131358306433 -0.063 -0.0413 3068195 PK04_096133 COc1ccccc1CN2[C@@H](c3ccc(CO)cc3)[C@]4(Cc5ccccc5N(C6CC6)C4=O)c7ccccc7C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 G16 compound treatment -0.423 -0.402 -0.95 -0.028 -0.0191 -0.05 0.469 0.504137305699482 1.03858972946467 0.0236 0.0168 3068279 PK04_096134 CC(C)NC(=O)[C@]1(CC(=O)N(Cc2ccccc2Cl)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 G17 compound treatment 0.12 0.141 0.33 0.359 0.368 1.01 -0.231 -0.195862694300518 -0.403503133741618 0.5424 0.4766 3068328 PK04_096135 Cc1ccc(S[C@@]2(CC(=O)N([C@@H]2c3ccc(CO)cc3)C4CCCCC4)C(=O)NCCN5CCOCC5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 G18 compound treatment 0.16 0.181 0.43 0.533 0.542 1.49 0.24 0.275137305699482 0.566819349930044 1.433 0.8688 3068311 PK04_096136 CN(C)CCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2C(F)(F)F)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 G19 mock treatment -0.13 -0.109 -0.26 -0.1 -0.0911 -0.25 0.56 0.595137305699482 1.22606180168149 0.4155 0.3253 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 G20 mock treatment 0.063 0.0841 0.2 -0.161 -0.152 -0.42 0.318 0.353137305699482 0.727509697544459 0.2931 0.34 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 G21 compound treatment 0.118 0.139 0.33 -0.147 -0.138 -0.38 0.167 0.202137305699482 0.416429665624245 0.2104 0.3229 3068284 PK04_096137 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3C(F)(F)F)[C@@H]2c4ccc(CO)cc4I)C(=O)NCc5ccccc5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 G22 compound treatment 0.118 0.139 0.33 0.226 0.235 0.65 0.0 0.0351373056994819 0.072387511116458 0.6035 0.8296 3186501 PK04_096138 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3Cl)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NCCN6CCOCC6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 G23 compound treatment 0.059 0.0801 0.19 -0.033 -0.0241 -0.07 0.083 0.118137305699482 0.24337852203949 0.2112 0.6707 3186555 PK04_096139 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3C(F)(F)F)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NCC(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 G24 compound treatment -0.208 -0.187 -0.44 -0.161 -0.152 -0.42 -0.286 -0.250862694300518 -0.516810430136398 -0.7934 -0.9957 3186877 PK04_096140 CCCNC(=O)[C@]1(CC(=O)N(C2Cc3ccccc3C2)[C@@H]1c4ccc(CO)cc4)Sc5ccc(C)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 H01 compound treatment 0.0 0.0211 0.05 -0.083 -0.0741 -0.2 0.24 0.275137305699482 0.566819349930044 0.2385 0.3946 3186629 PK04_096141 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3Cl)C(=O)c4ccccc4[C@]52Cc6ccccc6N(CCN7CCOCC7)C5=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 H02 compound treatment -0.545 -0.524 -1.23 -0.687 -0.678 -1.86 -1.0 -0.964862694300518 -1.98774515060682 -2.9348 -0.9815 3068866 PK04_096142 OCc1ccc(cc1)c2cc[n+](Cc3cc4OCOc4cc3Br)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 H03 mock treatment 0.107 0.128 0.3 0.313 0.322 0.88 0.0 0.0351373056994819 0.072387511116458 0.7265 0.7751 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 H04 mock treatment -0.63 -0.609 -1.43 -0.556 -0.547 -1.5 -0.719 -0.683862694300518 -1.40884787266258 -2.5082 -0.9996 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 H05 compound treatment 0.346 0.367 0.86 0.2 0.209 0.57 0.121 0.156137305699482 0.321663563184974 1.0158 0.9355 3186432 PK04_096143 OCc1ccc2[C@H]3N(C4CCCCC4)C(=O)C[C@@]3(C(=O)N(Cc5ccccc5)c2c1)c6ccc(cc6)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 H06 compound treatment -0.222 -0.201 -0.47 0.135 0.144 0.4 -0.255 -0.219862694300518 -0.452946317622977 -0.306 -0.4001 3068867 PK04_096144 OCc1ccc(cc1)c2cc[n+](Cc3cccc(OC(F)(F)F)c3)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 H07 compound treatment 0.143 0.164 0.39 0.143 0.152 0.42 0.407 0.442137305699482 0.910861504437831 0.9898 0.9218 3187128 PK04_096145 CC(C)CN1C(=O)[C@]2(CC(=O)N(CC3C4CC5CC(C4)CC3C5)[C@@H]2c6ccc(CO)cc16)c7ccc(cc7)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 H08 compound treatment -0.25 -0.229 -0.54 0.185 0.194 0.53 -0.118 -0.0828626943005181 -0.170708142966888 -0.1018 -0.131 3068868 PK04_096146 COc1cc2CC[N+](=Cc2cc1O)Cc3sc4ccccc4c3Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 H09 compound treatment 0.0 0.0211 0.05 0.103 0.112 0.31 -0.333 -0.297862694300518 -0.613636665237392 -0.148 -0.2151 3186637 PK04_096147 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3)C(=O)c4ccccc4[C@]52Cc6ccccc6N(C7CC7)C5=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 H10 compound treatment -0.053 -0.0319 -0.08 -0.143 -0.134 -0.37 0.412 0.447137305699482 0.921162167746447 0.2759 0.2773 3187129 PK04_096148 COc1cc2CCN(Cc3cccc(OC(F)(F)F)c3)C(C4CC4)c2cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 H11 compound treatment -0.316 -0.295 -0.69 -0.394 -0.385 -1.06 -0.37 -0.334862694300518 -0.689861573721153 -1.4097 -0.9782 3187130 PK04_096149 CC1(C)OB(OC1(C)C)/C=C\CC(OC(=O)c2ccncc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 H12 compound treatment 0.059 0.0801 0.19 -0.067 -0.0581 -0.16 -0.143 -0.107862694300518 -0.22221145950997 -0.1116 -0.3359 3187131 PK04_096150 C[n+]1ccc(cc1)c2ccc(CO)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 H13 compound treatment -0.435 -0.414 -0.97 -0.76 -0.751 -2.06 -0.696 -0.660862694300518 -1.36146482144294 -2.5397 -0.9558 3068898 PK04_096151 COC(=O)c1ccc(OC)c(/C=C\CC(OC(=O)C)c2ccccc2)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 H14 compound treatment 0.28 0.301 0.71 1.0 1.01 2.77 0.0 0.0351373056994819 0.072387511116458 2.0514 0.7167 3187132 PK04_096152 CN1C(=O)C2C(C3C(N(Cc4cc5OCOc5cc4Br)C2C=C3CCCO)c6cccs6)C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 H15 compound treatment 0.115 0.136 0.32 0.097 0.106 0.29 -0.3 -0.264862694300518 -0.545652287400524 0.0379 0.0544 3187133 PK04_096153 COC(=O)c1ccc(OC)c(/C=C\CC(CCc2ccccc2)OC(=O)C)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 H16 compound treatment 0.0 0.0211 0.05 0.222 0.231 0.63 0.0 0.0351373056994819 0.072387511116458 0.4368 0.6819 3187134 PK04_096154 OCc1ccc(cc1)C2=CC(N(Cc3cccc(OC(F)(F)F)c3)/C(=N\P(=O)(Oc4ccccc4)Oc5ccccc5)/C2)c6cccs6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 H17 compound treatment -0.192 -0.171 -0.4 -0.781 -0.772 -2.12 -0.575 -0.539862694300518 -1.11218876937442 -2.099 -0.8642 3068899 PK04_096155 COC(=O)c1ccc(OC)c(/C=C\CC(CCc2ccccc2)OC(=O)c3ccncc3)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 H18 compound treatment -0.259 -0.238 -0.56 0.0 0.00894 0.02 0.057 0.0921373056994819 0.189815072834685 -0.1993 -0.337 3068900 PK04_096156 COc1cc2CCN(Cc3sc4ccccc4c3Cl)C(C5CC5)c2cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 H19 mock treatment 0.095 0.116 0.27 -0.241 -0.232 -0.64 0.036 0.0711373056994819 0.146552286938496 -0.1258 -0.1775 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 H20 mock treatment -1.053 -1.03 -2.43 -0.385 -0.376 -1.03 -0.966 -0.930862694300518 -1.91770064010823 -3.1053 -0.9521 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 H21 compound treatment 0.4 0.421 0.99 0.333 0.342 0.94 -0.119 -0.0838626943005181 -0.172768275628612 1.0147 0.7373 3187204 PK04_096157 CC(C)(C)OC(=O)COc1cccc(c1)C(=O)CCN2CCOCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 H22 compound treatment -0.111 -0.0899 -0.21 -0.171 -0.162 -0.45 0.516 0.551137305699482 1.13541596456567 0.2764 0.2233 3187205 PK04_096158 OCCCc1cc[n+](Cc2cc3OCOc3cc2Br)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 H23 compound treatment 0.045 0.0661 0.16 -0.033 -0.0241 -0.07 -0.065 -0.0298626943005181 -0.0615211118955548 0.0161 0.0896 3068901 PK04_096159 COc1ccc(/C=C/C(=O)c2cccc(OCC(=O)OC(C)(C)C)c2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 H24 compound treatment 0.5 0.521 1.23 0.269 0.278 0.76 -0.026 0.0091373056994819 0.0188240619116529 1.1596 0.8028 3187206 PK04_096160 COC(=O)C1=CN(Cc2cc3OCOc3cc2Br)C(C=C(CCCO)C=C1C(=O)OC)C4CC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 I01 compound treatment 0.226 0.247 0.58 0.0 0.00894 0.02 -0.103 -0.0678626943005181 -0.139806153041039 0.2691 0.4497 3186796 PK04_096161 Cc1ccc(S[C@@]2(CC(=O)N(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)[C@@H]2c4ccc(CO)cc4I)C(=O)NCCN5CCOCC5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 I02 compound treatment -0.062 -0.0409 -0.1 0.0 0.00894 0.02 0.043 0.0781373056994819 0.160973215570559 0.0516 0.2728 3186628 PK04_096162 CC(C)CN1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(Cc4ccccc4Cl)C(=O)c5ccccc52)c6ccc(CO)cc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 I03 compound treatment 0.69 0.711 1.67 0.421 0.43 1.18 -0.062 -0.0268626943005181 -0.055340713910385 1.6159 0.7888 3186882 PK04_096163 CN(C)CCCNC(=O)[C@]1(CC(=O)N(C2Cc3ccccc3C2)[C@@H]1c4ccc(CO)cc4)Sc5ccc(C)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 I04 compound treatment -0.25 -0.229 -0.54 -0.083 -0.0741 -0.2 0.037 0.0721373056994819 0.148612419600219 -0.3425 -0.5762 3186797 PK04_096164 COc1ccc(CCNC(=O)[C@]2(CC(=O)N(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)[C@@H]2c4ccc(CO)cc4I)Sc5ccc(C)cc5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 I05 mock treatment 0.094 0.115 0.27 -0.312 -0.303 -0.83 -0.256 -0.220862694300518 -0.4550064502847 -0.5871 -0.595 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 I06 mock treatment -0.048 -0.0269 -0.06 0.0 0.00894 0.02 0.049 0.0841373056994819 0.173334011540898 0.0778 0.4177 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 I07 compound treatment 0.455 0.476 1.12 0.0 0.00894 0.02 0.193 0.228137305699482 0.46999311482905 0.9322 0.7673 3186430 PK04_096165 OCc1ccc2[C@H]3N(C4CCCCC4)C(=O)C[C@@]3(C(=O)N(C5CC5)c2c1)c6ccc(cc6)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 I08 compound treatment -0.08 -0.0589 -0.14 -0.1 -0.0911 -0.25 -0.074 -0.0388626943005181 -0.0800623058510643 -0.2707 -0.9113 3186557 PK04_096166 CC(C)CNC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(Cc3ccccc3)C(=O)c4ccccc41)c5ccc(CO)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 I09 compound treatment 0.314 0.335 0.79 0.136 0.145 0.4 -0.148 -0.112862694300518 -0.232512122818587 0.5509 0.6031 3186558 PK04_096167 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NCCN6CCOCC6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 I10 compound treatment 0.571 0.592 1.39 -0.247 -0.238 -0.65 -0.1 -0.0648626943005181 -0.133625755055869 0.3494 0.2262 3068320 PK04_096168 CCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 I11 compound treatment -0.075 -0.0539 -0.13 0.05 0.0589 0.16 1.583 1.61813730569948 2.61029044333988 1.5274 0.5833 3068364 PK04_096169 COCCCNC(=O)[C@]1(CC(=O)N(C(C)C)[C@@H]1c2ccc(CO)cc2)Sc3ccc(C)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 I12 compound treatment 0.235 0.256 0.6 -0.1 -0.0911 -0.25 0.556 0.591137305699482 1.2178212710346 0.9065 0.6562 3186489 PK04_096170 OCc1ccc(cc1)[C@@H]2N(C3CCCCC3)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NCCN6CCOCC6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 I13 compound treatment -0.2 -0.179 -0.42 -0.143 -0.134 -0.37 -0.129 -0.0938626943005181 -0.193369602245844 -0.5673 -0.9586 3186807 PK04_096171 CC(C)CNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2)C3CCCCC3)Sc4ccc(C)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 I14 compound treatment -0.265 -0.244 -0.57 -0.25 -0.241 -0.66 -0.276 -0.240862694300518 -0.496209103519166 -1.0001 -0.9932 3068281 PK04_096172 COCCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2Cl)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 I15 compound treatment -0.036 -0.0149 -0.04 -0.059 -0.0501 -0.14 -0.08 -0.0448626943005181 -0.0924231018214039 -0.153 -0.9033 3186567 PK04_096173 CN(C)CCCN1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(C4CCCCC4)C(=O)c5ccccc52)c6ccc(CO)cc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 I16 compound treatment -0.727 -0.706 -1.66 0.273 0.282 0.77 -0.302 -0.266862694300518 -0.549772552723971 -0.8289 -0.4333 3068410 PK04_096174 Cc1ccc(S[C@@]2(CC(=O)N(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)[C@@H]2c4ccc(CO)cc4)C(=O)NCC(F)(F)F)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 I17 compound treatment -0.125 -0.104 -0.24 -0.295 -0.286 -0.79 -0.233 -0.197862694300518 -0.407623399065065 -0.8302 -0.9039 3186973 PK04_096175 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3C(F)(F)F)[C@@H]2c4ccc(CO)cc4)C(=O)NC5CC5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 I18 compound treatment -0.18 -0.159 -0.37 -0.13 -0.121 -0.33 0.246 0.281137305699482 0.579180145900384 -0.0734 -0.096 3068148 PK04_096176 CC(C)NC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(Cc3ccccc3Cl)C(=O)c4ccccc41)c5ccc(CO)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 I19 compound treatment -0.227 -0.206 -0.48 0.05 0.0589 0.16 -0.162 -0.126862694300518 -0.261353980082712 -0.337 -0.5875 3068239 PK04_096177 Cc1ccc(S[C@@]2(CC(=O)N([C@@H]2c3ccc(CO)cc3I)C4CCCCC4)C(=O)NCC(F)(F)F)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 I20 compound treatment -0.16 -0.139 -0.33 0.048 0.0569 0.16 0.76 0.795137305699482 1.63808833402615 0.8475 0.5051 3068268 PK04_096178 CCCNC(=O)[C@]1(CC(=O)N(C2Cc3ccccc3C2)[C@@H]1c4ccc(CO)cc4I)Sc5ccc(C)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 I21 mock treatment 0.467 0.488 1.15 -0.048 -0.0391 -0.11 0.111 0.146137305699482 0.301062236567742 0.7748 0.6501 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 I22 mock treatment -0.263 -0.242 -0.57 -0.037 -0.0281 -0.08 0.045 0.0801373056994819 0.165093480894005 -0.2777 -0.4648 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 I23 compound treatment 0.063 0.0841 0.2 -0.083 -0.0741 -0.2 -0.333 -0.297862694300518 -0.613636665237392 -0.3575 -0.5288 3186564 PK04_096179 OCc1ccc(cc1)[C@@H]2N(C3CCCCC3)C(=O)c4ccccc4[C@]52Cc6ccccc6N(CCN7CCOCC7)C5=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 I24 compound treatment -0.6 -0.579 -1.36 -0.458 -0.449 -1.23 -0.895 -0.859862694300518 -1.77143122112587 -2.5214 -0.9878 3068366 PK04_096180 CC(C)CNC(=O)[C@]1(CC(=O)N(C2Cc3ccccc3C2)[C@@H]1c4ccc(CO)cc4)Sc5ccc(C)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 J01 compound treatment -0.28 -0.259 -0.61 -0.067 -0.0581 -0.16 -0.214 -0.178862694300518 -0.368480878492323 -0.6565 -0.8999 1230870 PK04_096181 Oc1cccc(c1)C(=O)CCN2CCOCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 J02 compound treatment -0.04 -0.0189 -0.04 0.125 0.134 0.37 -0.175 -0.139862694300518 -0.288135704685115 0.0205 0.0436 3187207 PK04_096182 COC(=O)C1=CN(Cc2cccc(OC(F)(F)F)c2)C(C=C(CCCO)C=C1C(=O)OC)C3CC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 J03 compound treatment -0.171 -0.15 -0.35 -0.095 -0.0861 -0.24 0.103 0.138137305699482 0.284581175273955 -0.1758 -0.3439 3068902 PK04_096183 COc1ccc(CC[C@H](O)c2cccc(OCC(=O)OC(C)(C)C)c2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 J04 compound treatment 1.03 1.05 2.44 0.087 0.0959 0.26 -0.035 1.37305699481893E-4 2.82867956143409E-4 1.5597 0.6361 3187208 PK04_096184 CN1C(=O)C2C(C3C(N(Cc4cccc(OC(F)(F)F)c4)C2C=C3CCCO)c5cccs5)C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 J05 mock treatment -0.3 -0.279 -0.66 -0.049 -0.0401 -0.11 0.077 0.112137305699482 0.23101772606915 -0.3089 -0.4387 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 J06 mock treatment -0.522 -0.501 -1.18 -0.684 -0.675 -1.85 -1.0 -0.964862694300518 -1.98774515060682 -2.8988 -0.9783 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 J07 compound treatment 0.056 0.0771 0.18 -0.12 -0.111 -0.31 -0.129 -0.0938626943005181 -0.193369602245844 -0.1831 -0.4529 3187209 PK04_096185 CCCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](N2C1=O)c5cccc(O)c5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 J08 compound treatment 0.2 0.221 0.52 0.136 0.145 0.4 -0.167 -0.131862694300518 -0.271654643391329 0.3734 0.5265 3068903 PK04_096186 OCc1ccc(cc1)C2=CC(C3CC3)N(Cc4cc5OCOc5cc4Br)/C(=N\P(=O)(Oc6ccccc6)Oc7ccccc7)/C2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 J09 compound treatment 0.125 0.146 0.34 0.261 0.27 0.74 0.0 0.0351373056994819 0.072387511116458 0.6685 0.8145 1032549 PK04_096187 CCOC(=O)C1CCCCN1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 J10 compound treatment 0.0 0.0211 0.05 0.154 0.163 0.45 -0.238 -0.202862694300518 -0.417924062373681 0.0459 0.0747 3187210 PK04_096188 COc1cc2CCN(C)C(C=C)c2cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 J11 compound treatment 0.286 0.307 0.72 0.095 0.104 0.29 0.294 0.329137305699482 0.678066513663101 0.9735 0.9441 3187211 PK04_096189 CCOC(=O)[C@@H]1CCCCN1C(=O)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 J12 compound treatment -0.05 -0.0289 -0.07 0.095 0.104 0.29 0.16 0.195137305699482 0.402008736992182 0.3578 0.7187 3187212 PK04_096190 COc1cc2CCN(Cc3ccc(o3)[N+](=O)[O-])C(c4ccc(CN5CCCC5)cc4)c2cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 J13 compound treatment 0.077 0.0981 0.23 0.0 0.00894 0.02 -0.132 -0.0968626943005181 -0.199550000231014 0.0322 0.1053 3068904 PK04_096191 [O-][N+](=O)c1cc(Br)ccc1C(=O)NCc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 J14 compound treatment -0.038 -0.0169 -0.04 -0.062 -0.0531 -0.15 -0.113 -0.0778626943005181 -0.160407479658272 -0.1997 -0.9063 3068905 PK04_096192 COc1cc2CCN(Cc3sc4ccccc4c3Cl)C(C=C)c2cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 J15 compound treatment -0.367 -0.346 -0.81 0.389 0.398 1.09 0.111 0.146137305699482 0.301062236567742 0.3353 0.2402 3187213 PK04_096193 CC(=O)Nc1cc(Br)ccc1C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 J16 compound treatment 0.0 0.0211 0.05 0.136 0.145 0.4 -0.086 -0.0508626943005181 -0.104783897791744 0.1981 0.4776 3187214 PK04_096194 COc1cc2CCN(Cc3sc4ccccc4c3Cl)C(c5cccs5)c2cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 J17 compound treatment -0.479 -0.458 -1.08 -0.056 -0.0471 -0.13 -0.094 -0.0588626943005181 -0.12126495908553 -0.7666 -0.7022 3068906 PK04_096195 CC(=O)Nc1cc(Br)ccc1C(=O)NCc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 J18 compound treatment 0.739 0.76 1.79 0.19 0.199 0.55 -0.179 -0.143862694300518 -0.296376235332008 1.1769 0.6216 3187215 PK04_096196 COc1cc2CCN(Cc3cc4OCOc4cc3Br)C(c5cccs5)c2cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 J19 compound treatment -0.176 -0.155 -0.36 -0.115 -0.106 -0.29 -0.2 -0.164862694300518 -0.339639021228197 -0.5747 -0.9959 3068907 PK04_096197 Brc1ccc2c(=O)oc(nc2c1)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 J20 compound treatment -0.034 -0.0129 -0.03 -0.148 -0.139 -0.38 -0.154 -0.118862694300518 -0.244872918788926 -0.3795 -0.8343 3187216 PK04_096198 COc1cc2CCN(Cc3cccc(OC(F)(F)F)c3)C(c4ccc(CN5CCCC5)cc4)c2cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 J21 mock treatment 0.067 0.0881 0.21 0.0 0.00894 0.02 -0.27 -0.234862694300518 -0.483848307548826 -0.1455 -0.2761 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 J22 mock treatment -0.8 -0.779 -1.83 -0.433 -0.424 -1.17 -0.789 -0.753862694300518 -1.55305715898321 -2.6273 -0.9841 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 J23 compound treatment 0.0 0.0211 0.05 -0.043 -0.0341 -0.09 0.0 0.0351373056994819 0.072387511116458 0.0164 0.1282 3068908 PK04_096199 Nc1cc(Br)ccc1C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 J24 compound treatment -0.048 -0.0269 -0.06 0.1 0.109 0.3 0.273 0.308137305699482 0.634803727766912 0.5028 0.7135 3068910 PK04_096200 Oc1ccc2cc[n+](Cc3ccc(o3)[N+](=O)[O-])cc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 K01 compound treatment -0.19 -0.169 -0.4 0.056 0.0649 0.18 -0.167 -0.131862694300518 -0.271654643391329 -0.2832 -0.5517 3068198 PK04_096201 COc1ccccc1CN2[C@@H](c3ccc(CO)cc3)[C@]4(Cc5ccccc5N(Cc6ccccc6)C4=O)c7ccccc7C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 K02 compound treatment 0.25 0.271 0.64 0.105 0.114 0.31 0.833 0.868137305699482 1.78847801833195 1.5816 0.8218 3186870 PK04_096202 Cc1ccc(S[C@@]2(CC(=O)N([C@@H]2c3ccc(CO)cc3)C4CCCCC4)C(=O)NCc5ccccc5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 K03 compound treatment 1.16 1.18 2.58 0.053 0.0619 0.17 0.0 0.0351373056994819 0.072387511116458 1.6302 0.63 3068155 PK04_096203 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NCC(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 K04 compound treatment -0.5 -0.479 -1.13 -0.613 -0.604 -1.66 -0.562 -0.526862694300518 -1.08540704477202 -2.2354 -0.9801 3186875 PK04_096204 CC(C)N1[C@H](c2ccc(CO)cc2)[C@@](CC1=O)(Sc3ccc(C)cc3)C(=O)NCC(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 K05 compound treatment -0.108 -0.0869 -0.2 -0.44 -0.431 -1.18 -0.125 -0.0898626943005181 -0.185129071598951 -0.9087 -0.7472 3068359 PK04_096205 CC(C)N1[C@H](c2ccc(CO)cc2)[C@@](CC1=O)(Sc3ccc(C)cc3)C(=O)NC4CC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 K06 compound treatment -0.053 -0.0319 -0.08 -0.24 -0.231 -0.63 -0.15 -0.114862694300518 -0.236632388142033 -0.5465 -0.8016 3186626 PK04_096206 COc1ccccc1CN2[C@@H](c3ccc(CO)cc3)[C@]4(Cc5ccccc5N(CC(F)(F)F)C4=O)c6ccccc6C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 K07 mock treatment -0.2 -0.179 -0.42 -0.167 -0.158 -0.43 -0.08 -0.0448626943005181 -0.0924231018214039 -0.5471 -0.8942 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 K08 mock treatment 0.235 0.256 0.6 0.179 0.188 0.52 0.48 0.515137305699482 1.06125118874363 1.2587 0.9499 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 K09 compound treatment 0.375 0.396 0.93 -0.067 -0.0581 -0.16 0.105 0.140137305699482 0.288701440597402 0.6126 0.6197 3186869 PK04_096207 COc1ccc(CCNC(=O)[C@]2(CC(=O)N([C@@H]2c3ccc(CO)cc3)C4CCCCC4)Sc5ccc(C)cc5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 K10 compound treatment 0.067 0.0881 0.21 -0.077 -0.0681 -0.19 0.222 0.257137305699482 0.529736962019025 0.3176 0.5303 3068235 PK04_096208 COCCCN1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(Cc4ccccc4)C(=O)c5ccccc52)c6ccc(CO)cc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 K11 compound treatment -0.075 -0.0539 -0.13 -0.231 -0.222 -0.61 -0.053 -0.0178626943005181 -0.0367995199548755 -0.4467 -0.7156 3186487 PK04_096209 OCc1ccc2[C@H]3N(CC4(CC5CC6CC(C5)C4)C6)C(=O)C[C@@]3(C(=O)N(Cc7ccccc7)c2c1)c8ccc(cc8)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 K12 compound treatment 0.286 0.307 0.72 0.088 0.0969 0.27 0.381 0.416137305699482 0.857298055233026 1.0659 0.925 3068411 PK04_096210 CCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 K13 compound treatment -0.045 -0.0239 -0.06 -0.105 -0.0961 -0.26 -0.25 -0.214862694300518 -0.442645654314361 -0.4404 -0.8495 3068329 PK04_096211 CC(C)NC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2)C3CCCCC3)Sc4ccc(C)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 K14 compound treatment 0.25 0.271 0.64 -0.143 -0.134 -0.37 0.13 0.165137305699482 0.340204757140484 0.352 0.4338 3067608 PK04_096212 COCCCN1C(=O)[C@]2(CC(=O)N([C@@H]2c3ccc(CO)cc13)C4CCCCC4)c5ccc(cc5)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 K15 mock treatment 0.136 0.157 0.37 0.105 0.114 0.31 0.0 0.0351373056994819 0.072387511116458 0.4359 0.8901 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 K16 mock treatment 0.185 0.206 0.48 -0.135 -0.126 -0.35 0.3 0.335137305699482 0.69042730963344 0.4786 0.5248 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 K17 compound treatment -0.219 -0.198 -0.47 -0.455 -0.446 -1.23 0.0 0.0351373056994819 0.072387511116458 -0.9346 -0.7118 3186979 PK04_096213 CC(C)NC(=O)[C@]1(CC(=O)N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 K18 compound treatment 0.182 0.203 0.48 -0.35 -0.341 -0.94 0.0 0.0351373056994819 0.072387511116458 -0.2234 -0.2119 3186636 PK04_096214 COCCCN1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(Cc4ccccc4C(F)(F)F)C(=O)c5ccccc52)c6ccc(CO)cc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 K19 compound treatment -0.75 -0.729 -1.71 -0.52 -0.511 -1.4 0.043 0.0781373056994819 0.160973215570559 -1.7078 -0.7685 3186793 PK04_096215 COc1ccc(CCNC(=O)[C@]2(CC(=O)N(Cc3ccccc3C(F)(F)F)[C@@H]2c4ccc(CO)cc4I)Sc5ccc(C)cc5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 K20 compound treatment 0.125 0.146 0.34 -0.269 -0.26 -0.71 0.176 0.211137305699482 0.434970859579754 0.037 0.0409 3186637 PK04_096216 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3)C(=O)c4ccccc4[C@]52Cc6ccccc6N(C7CC7)C5=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 K21 compound treatment 0.313 0.334 0.79 -0.148 -0.139 -0.38 0.059 0.0941373056994819 0.193935338158131 0.3452 0.3856 3067613 PK04_096217 COc1ccc(CCN2C(=O)[C@]3(CC(=O)N(CC4(CC5CC6CC(C5)C4)C6)[C@@H]3c7ccc(CO)cc27)c8ccc(cc8)[N+](=O)[O-])cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 K22 compound treatment -0.133 -0.112 -0.26 0.069 0.0779 0.21 -0.278 -0.242862694300518 -0.500329368842612 -0.3172 -0.5246 3186873 PK04_096218 CCCNC(=O)[C@]1(CC(=O)N(C(C)C)[C@@H]1c2ccc(CO)cc2)Sc3ccc(C)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 K23 mock treatment -0.061 -0.0399 -0.09 -0.04 -0.0311 -0.09 -0.143 -0.107862694300518 -0.22221145950997 -0.2317 -0.9057 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 K24 mock treatment -0.2 -0.179 -0.42 -0.065 -0.0561 -0.15 -0.053 -0.0178626943005181 -0.0367995199548755 -0.3531 -0.7854 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 L01 compound treatment -0.036 -0.0149 -0.04 0.579 0.588 1.62 0.269 0.304137305699482 0.626563197120019 1.2743 0.7352 3068940 PK04_096219 Cc1nc2cc(Br)ccc2c(=O)o1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 L02 compound treatment 0.5 0.521 1.23 0.29 0.299 0.82 0.4 0.435137305699482 0.896440575805768 1.6996 0.9843 3187217 PK04_096220 COc1cc2CCN(Cc3cc4OCOc4cc3Br)C(c5ccc(CN6CCCC6)cc5)c2cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 L03 compound treatment 0.28 0.301 0.71 0.2 0.209 0.57 -0.056 -0.0208626943005181 -0.0429799179400454 0.7156 0.784 3068941 PK04_096221 CC(C)c1nc2cc(Br)ccc2c(=O)o1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 L04 compound treatment -0.125 -0.104 -0.24 0.121 0.13 0.36 -0.07 -0.0348626943005181 -0.0718217752041712 0.0236 0.0538 3068942 PK04_096222 COc1cc2CCN(Cc3sc4ccccc4c3Cl)C(C)c2cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 L05 compound treatment 0.0 0.0211 0.05 -0.173 -0.164 -0.45 0.125 0.160137305699482 0.329904093831867 -0.0411 -0.0733 3187218 PK04_096223 Cc1nc2cc(Br)ccc2c(=O)n1Cc3cccc(O)c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 L06 compound treatment 0.143 0.164 0.39 0.452 0.461 1.27 -0.182 -0.146862694300518 -0.302556633317178 0.7795 0.5739 3068943 PK04_096224 COc1cc2CCN(C)C(c3cccs3)c2cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 L07 mock treatment 0.227 0.248 0.58 -0.259 -0.25 -0.69 0.091 0.126137305699482 0.259859583333276 0.0903 0.0963 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 L08 mock treatment -0.389 -0.368 -0.87 0.0 0.00894 0.02 -0.143 -0.107862694300518 -0.22221145950997 -0.6138 -0.6867 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 L09 compound treatment -0.056 -0.0349 -0.08 -0.162 -0.153 -0.42 0.375 0.410137305699482 0.844937259262686 0.1976 0.2086 3187219 PK04_096225 Oc1cccc(CNC(=O)c2ccc(Br)cc2NC(=O)c3ccccc3)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 L10 compound treatment -0.056 -0.0349 -0.08 0.026 0.0349 0.1 0.0 0.0351373056994819 0.072387511116458 0.0499 0.3424 3187220 PK04_096226 COC(=O)C1=CN(Cc2cc3OCOc3cc2Br)C(C=C(C=C1C(=O)OC)c4ccc(CO)cc4)C5CC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 L11 compound treatment 0.111 0.132 0.31 0.22 0.229 0.63 0.24 0.275137305699482 0.566819349930044 0.8699 0.9644 3068944 PK04_096227 Oc1cccc(Cn2c(nc3cc(Br)ccc3c2=O)c4ccccc4)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 L12 compound treatment 0.278 0.299 0.7 -0.097 -0.0881 -0.24 0.542 0.577137305699482 1.18897941377047 0.953 0.6795 3187221 PK04_096228 CN1C(=O)C2C(C3C(N(Cc4cc5OCOc5cc4Br)C2C=C3CCCO)c6ccc(CN7CCCC7)cc6)C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 L13 compound treatment -0.13 -0.109 -0.26 0.1 0.109 0.3 -0.12 -0.0848626943005181 -0.174828408290335 -0.076 -0.1763 1980253 PK04_096229 Cc1c(NC(=O)/C(=C/C=C/c2ccccc2)/C#N)c(=O)n(c3ccccc3)n1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 L14 compound treatment 0.19 0.211 0.5 0.138 0.147 0.4 0.308 0.343137305699482 0.706908370927226 0.928 0.9731 3068945 PK04_096230 COC(=O)C1=CN(Cc2cccc(OC(F)(F)F)c2)C(C=C(CCCO)C=C1C(=O)OC)c3cccs3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 L15 mock treatment -0.261 -0.24 -0.56 -0.375 -0.366 -1.01 0.033 0.0681373056994819 0.140371888953326 -0.8255 -0.7105 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 L16 mock treatment -0.417 -0.396 -0.93 -0.382 -0.373 -1.03 -0.36 -0.324862694300518 -0.669260247103921 -1.5159 -0.9855 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 L17 compound treatment 0.04 0.0611 0.14 0.113 0.122 0.34 -0.214 -0.178862694300518 -0.368480878492323 0.0637 0.1229 3187222 PK04_096231 Cc1c(NC(=O)/C(=C/C=C/c2ccccc2[N+](=O)[O-])/C#N)c(=O)n(c3ccccc3)n1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 L18 compound treatment 0.0 0.0211 0.05 0.16 0.169 0.46 0.133 0.168137305699482 0.346385155125654 0.4967 0.8544 3187223 PK04_096232 OCCCC1=CC(N(Cc2cc3OCOc3cc2Br)/C(=N\P(=O)(Oc4ccccc4)Oc5ccccc5)/C1)c6cccs6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 L19 compound treatment 0.25 0.271 0.64 0.308 0.317 0.87 0.958 0.993137305699482 2.04599460104735 2.0523 0.8872 3068946 PK04_096233 Cc1c(NC(=O)/C(=C/C=C/c2ccc(cc2)[N+](=O)[O-])/C#N)c(=O)n(c3ccccc3)n1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 L20 compound treatment 0.368 0.389 0.92 0.107 0.116 0.32 0.027 0.0621373056994819 0.128011092982986 0.7863 0.8043 3187224 PK04_096234 OCCCC1=CC(N(Cc2cccc(OC(F)(F)F)c2)/C(=N\P(=O)(Oc3ccccc3)Oc4ccccc4)/C1)c5cccs5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 L21 compound treatment 0.389 0.41 0.96 0.241 0.25 0.69 0.0 0.0351373056994819 0.072387511116458 0.9953 0.8389 3068947 PK04_096235 CN(C)c1ccc(/C=C/C=C(\C#N)/C(=O)Nc2c(C)n(C)n(c3ccccc3)c2=O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 L22 compound treatment 0.0 0.0211 0.05 -0.152 -0.143 -0.39 0.083 0.118137305699482 0.24337852203949 -0.0577 -0.1242 3187225 PK04_096236 COc1cc2CCN(C)C(C3CC3)c2cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 L23 mock treatment 0.056 0.0771 0.18 0.571 0.58 1.59 -0.259 -0.223862694300518 -0.46118684826987 0.7585 0.4545 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 L24 mock treatment -0.368 -0.347 -0.82 0.063 0.0719 0.2 -0.037 -0.0018626943005181 -0.00383739736730313 -0.3592 -0.4278 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 M01 compound treatment 1.316 1.34 2.73 -0.529 -0.52 -1.43 -0.281 -0.245862694300518 -0.506509766827782 0.4606 0.1474 3186502 PK04_096237 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3Cl)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NCc6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 M02 compound treatment -0.097 -0.0759 -0.18 0.25 0.259 0.71 -0.171 -0.135862694300518 -0.279895174038222 0.1461 0.1861 3186497 PK04_096238 COc1ccccc1CN2[C@@H](c3ccc(CO)cc3)[C@@](Cc4ccccc4I)(C(=O)NC(C)C)c5ccccc5C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 M03 compound treatment -0.367 -0.346 -0.81 -0.235 -0.226 -0.62 -0.345 -0.309862694300518 -0.638358257178072 -1.1969 -0.9922 3068404 PK04_096239 COCCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2C(F)(F)F)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 M04 compound treatment -0.208 -0.187 -0.44 -0.171 -0.162 -0.45 -0.244 -0.208862694300518 -0.430284858344021 -0.7593 -0.9999 3186643 PK04_096240 Cc1ccc(S[C@@]2(CC(=O)N([C@@H]2c3ccc(CO)cc3I)C4CCCCC4)C(=O)NC5CC5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 M05 compound treatment -0.067 -0.0459 -0.11 0.1 0.109 0.3 -0.222 -0.186862694300518 -0.384961939786109 -0.1117 -0.2237 3186723 PK04_096241 CCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2Cl)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 M06 compound treatment -0.341 -0.32 -0.75 -0.333 -0.324 -0.89 -0.333 -0.297862694300518 -0.613636665237392 -1.3028 -0.9889 3186868 PK04_096242 Cc1ccc(S[C@@]2(CC(=O)N([C@@H]2c3ccc(CO)cc3)C4CCCCC4)C(=O)NC5CC5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 M07 compound treatment -0.263 -0.242 -0.57 -0.222 -0.213 -0.59 -0.154 -0.118862694300518 -0.244872918788926 -0.8079 -0.9479 3186798 PK04_096243 CC(C)NC(=O)[C@]1(CC(=O)N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 M08 compound treatment -0.077 -0.0559 -0.13 -0.045 -0.0361 -0.1 0.125 0.160137305699482 0.329904093831867 0.0574 0.1556 3186799 PK04_096244 CN(C)CCCNC(=O)[C@]1(CC(=O)N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 M09 mock treatment -0.087 -0.0659 -0.15 -0.095 -0.0861 -0.24 -0.233 -0.197862694300518 -0.407623399065065 -0.4613 -0.93 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 M10 mock treatment -0.158 -0.137 -0.32 0.364 0.373 1.02 -0.206 -0.170862694300518 -0.351999817198537 0.2025 0.1791 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 M11 compound treatment 0.0 0.0211 0.05 -0.042 -0.0331 -0.09 0.7 0.735137305699482 1.51448037432275 0.8506 0.5604 3186496 PK04_096245 COc1ccc(CCNC(=O)[C@]2(Cc3ccccc3I)[C@@H](N(Cc4ccccc4OC)C(=O)c5ccccc52)c6ccc(CO)cc6)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 M12 compound treatment -0.421 -0.4 -0.94 -0.15 -0.141 -0.39 -0.619 -0.583862694300518 -1.20283460649025 -1.4613 -0.9276 3068379 PK04_096246 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3C(F)(F)F)[C@@H]2c4ccc(CO)cc4)C(=O)NCCN5CCOCC5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 M13 mock treatment -0.139 -0.118 -0.28 -0.111 -0.102 -0.28 -0.28 -0.244862694300518 -0.504449634166059 -0.6133 -0.9577 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 M14 mock treatment -0.187 -0.166 -0.39 0.118 0.127 0.35 0.026 0.0611373056994819 0.125950960321263 0.0488 0.0906 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 M15 compound treatment -0.233 -0.212 -0.5 0.063 0.0719 0.2 -0.097 -0.0618626943005181 -0.1274453570707 -0.2472 -0.4486 3186488 PK04_096247 CC(C)N1C(=O)[C@]2(CC(=O)N(CC3(CC4CC5CC(C4)C3)C5)[C@@H]2c6ccc(CO)cc16)c7ccc(cc7)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 M16 compound treatment -0.207 -0.186 -0.44 -0.263 -0.254 -0.7 -0.355 -0.319862694300518 -0.658959583795304 -1.036 -0.9821 3186886 PK04_096248 COc1ccc(CCNC(=O)[C@]2(CC(=O)N(Cc3ccccc3Cl)[C@@H]2c4ccc(CO)cc4)Sc5ccc(C)cc5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 M17 compound treatment -0.269 -0.248 -0.58 0.111 0.12 0.33 0.179 0.214137305699482 0.441151257564924 0.1083 0.135 3068154 PK04_096249 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NCc6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 M18 compound treatment -0.594 -0.573 -1.35 -0.346 -0.337 -0.93 -0.5 -0.464862694300518 -0.957678819745179 -1.8657 -0.9845 3068369 PK04_096250 Cc1ccc(S[C@@]2(CC(=O)N(C3Cc4ccccc4C3)[C@@H]2c5ccc(CO)cc5)C(=O)NCC(F)(F)F)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 M19 compound treatment -0.056 -0.0349 -0.08 -0.263 -0.254 -0.7 0.176 0.211137305699482 0.434970859579754 -0.1993 -0.2411 3186727 PK04_096251 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3Cl)[C@@H]2c4ccc(CO)cc4I)C(=O)NCC(F)(F)F)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 M20 compound treatment -0.05 -0.0289 -0.07 0.095 0.104 0.29 -0.154 -0.118862694300518 -0.244872918788926 -0.0157 -0.0411 3186984 PK04_096252 COc1ccc(CCNC(=O)[C@]2(CC(=O)N(Cc3ccccc3)[C@@H]2c4ccc(CO)cc4)Sc5ccc(C)cc5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 M21 compound treatment -0.348 -0.327 -0.77 -0.045 -0.0361 -0.1 0.652 0.687137305699482 1.41559400656003 0.3161 0.1959 3068372 PK04_096253 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3Cl)[C@@H]2c4ccc(CO)cc4)C(=O)NC5CC5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 M22 compound treatment 0.0 0.0211 0.05 -0.043 -0.0341 -0.09 -0.139 -0.103862694300518 -0.213970928863077 -0.1489 -0.6236 3186721 PK04_096254 Cc1ccc(S[C@@]2(CC(=O)N(C3Cc4ccccc4C3)[C@@H]2c5ccc(CO)cc5I)C(=O)NCC(F)(F)F)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 M23 compound treatment -0.133 -0.112 -0.26 0.286 0.295 0.81 0.148 0.183137305699482 0.377287145051503 0.5338 0.5728 3068316 PK04_096255 Cc1ccc(S[C@@]2(CC(=O)N(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)[C@@H]2c4ccc(CO)cc4I)C(=O)NCc5ccccc5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 M24 compound treatment 0.235 0.256 0.6 0.038 0.0469 0.13 0.105 0.140137305699482 0.288701440597402 0.589 0.8656 3068283 PK04_096256 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3C(F)(F)F)[C@@H]2c4ccc(CO)cc4I)C(=O)NC5CC5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 N01 compound treatment 0.125 0.146 0.34 0.0 0.00894 0.02 -0.067 -0.0318626943005181 -0.0656413772190014 0.1747 0.4981 1694663 PK04_096257 Cc1c(NC(=O)CC#N)c(=O)n(c2ccccc2)n1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 N02 compound treatment 0.273 0.294 0.69 0.118 0.127 0.35 0.051 0.0861373056994819 0.177454276864345 0.7033 0.8848 3187226 PK04_096258 COC(=O)C1=CN(Cc2cccc(OC(F)(F)F)c2)C(C)C=C(CCCO)C=C1C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 N03 compound treatment -0.032 -0.0109 -0.03 -0.118 -0.109 -0.3 -0.216 -0.180862694300518 -0.372601143815769 -0.4029 -0.8414 3068949 PK04_096259 Cc1ccccc1/C=C/C=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 N04 compound treatment -0.242 -0.221 -0.52 0.0 0.00894 0.02 -0.054 -0.0188626943005181 -0.0388596526165988 -0.3082 -0.5909 3187227 PK04_096260 COC(=O)C1=CN(C)C(C=C(CCCO)C=C1C(=O)OC)c2ccc(CN3CCCC3)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 N05 compound treatment -0.395 -0.374 -0.88 -0.05 -0.0411 -0.11 -0.118 -0.0828626943005181 -0.170708142966888 -0.6715 -0.7436 3068950 PK04_096261 CCOc1ccc(cc1)N2C(SCC2=O)c3cccc(c3)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 N06 compound treatment -0.562 -0.541 -1.27 0.05 0.0589 0.16 -0.149 -0.113862694300518 -0.23457225548031 -0.7765 -0.5955 3187228 PK04_096262 Oc1ccc2cc[n+](Cc3cccc(OC(F)(F)F)c3)cc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 N07 compound treatment -0.067 -0.0459 -0.11 0.043 0.0519 0.14 -0.129 -0.0938626943005181 -0.193369602245844 -0.0916 -0.3475 3068951 PK04_096263 [O-][N+](=O)c1cccc(c1)C2SCC(=O)N2c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 N08 compound treatment -0.033 -0.0119 -0.03 0.0 0.00894 0.02 -0.034 0.00113730569948189 0.00234300061786669 -6.0E-4 -0.016 3187299 PK04_096264 CN1C(=O)C2C(C3C(N(C)C2C=C3CCCO)c4cccs4)C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 N09 mock treatment -0.043 -0.0219 -0.05 0.0 0.00894 0.02 0.429 0.464137305699482 0.956184422995743 0.5365 0.5601 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 N10 mock treatment -0.5 -0.479 -1.13 -0.087 -0.0781 -0.21 -0.556 -0.520862694300518 -1.07304624880168 -1.3938 -0.8875 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 N11 compound treatment 0.143 0.164 0.39 -0.04 -0.0311 -0.09 0.158 0.193137305699482 0.397888471668735 0.4034 0.7191 3068985 PK04_096265 Cc1cc(C)cc(c1)N2C(SCC2=O)c3cccc(c3)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 N12 compound treatment 0.0 0.0211 0.05 -0.353 -0.344 -0.95 0.208 0.243137305699482 0.500895104754899 -0.2279 -0.2128 3187300 PK04_096266 COc1cc2CCN(C)C(c3ccc(CN4CCCC4)cc3)c2cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 N13 mock treatment -0.08 -0.0589 -0.14 -0.067 -0.0581 -0.16 0.174 0.209137305699482 0.430850594256308 0.0767 0.1598 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 N14 mock treatment 0.087 0.108 0.25 0.111 0.12 0.33 -0.127 -0.0918626943005181 -0.189249336922398 0.2279 0.4983 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 N15 compound treatment -0.107 -0.0859 -0.2 0.0 0.00894 0.02 -0.103 -0.0678626943005181 -0.139806153041039 -0.1832 -0.7418 3068986 PK04_096267 COc1ccc(/C=C/C=O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 N16 compound treatment -0.207 -0.186 -0.44 0.227 0.236 0.65 0.105 0.140137305699482 0.288701440597402 0.2885 0.3461 3187301 PK04_096268 OCCCC1=CC(C2CC2)N(Cc3sc4ccccc4c3Cl)/C(=N\P(=O)(Oc5ccccc5)Oc6ccccc6)/C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 N17 compound treatment -0.359 -0.338 -0.79 -0.105 -0.0961 -0.26 -0.059 -0.0238626943005181 -0.0491603159252152 -0.6397 -0.7625 3068987 PK04_096269 Cc1cccc(/C=C/C=O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 N18 compound treatment -0.475 -0.454 -1.07 -0.35 -0.341 -0.94 -0.298 -0.262862694300518 -0.541532022077078 -1.4702 -0.967 3068988 PK04_096270 OCCCc1cc[n+](Cc2sc3ccccc3c2Cl)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 N19 compound treatment 0.214 0.235 0.55 -0.087 -0.0781 -0.21 0.25 0.285137305699482 0.587420676547277 0.5347 0.6404 3068989 PK04_096271 Cc1ccc(/C=C/C=O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 N20 compound treatment 0.375 0.396 0.93 -0.04 -0.0311 -0.09 0.0 0.0351373056994819 0.072387511116458 0.5305 0.5653 3187302 PK04_096272 CN1C(=O)C2C(C3C(C4CC4)N(Cc5sc6ccccc6c5Cl)C2C=C3c7ccc(CO)cc7)C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 N21 compound treatment -0.062 -0.0409 -0.1 0.192 0.201 0.55 0.0 0.0351373056994819 0.072387511116458 0.305 0.5398 3068990 PK04_096273 COc1cccc(/C=C/C=O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 N22 compound treatment -0.214 -0.193 -0.45 -0.043 -0.0341 -0.09 -0.45 -0.414862694300518 -0.854672186659016 -0.8094 -0.8326 3068991 PK04_096274 Oc1ccc2cc[n+](Cc3cc4OCOc4cc3Br)cc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 N23 compound treatment 0.071 0.0921 0.22 -0.16 -0.151 -0.42 0.211 0.246137305699482 0.507075502740069 0.1782 0.2582 3187303 PK04_096275 Clc1ccccc1/C=C/C=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 N24 compound treatment 0.111 0.132 0.31 0.026 0.0349 0.1 0.333 0.368137305699482 0.758411687470308 0.6727 0.8152 3187304 PK04_096276 CN/1C(C=C(C\C1=N\P(=O)(Oc2ccccc2)Oc3ccccc3)c4ccc(CO)cc4)C5CC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 O01 compound treatment 0.815 0.836 1.97 -0.053 -0.0441 -0.12 -0.1 -0.0648626943005181 -0.133625755055869 0.9886 0.5005 3186631 PK04_096277 CC(C)CN1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(Cc4ccccc4C(F)(F)F)C(=O)c5ccccc52)c6ccc(CO)cc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 O02 compound treatment 0.056 0.0771 0.18 -0.05 -0.0411 -0.11 -0.19 -0.154862694300518 -0.319037694610964 -0.1446 -0.3766 3067615 PK04_096278 OCc1ccc2[C@H]3N(CC4(CC5CC6CC(C5)C4)C6)C(=O)C[C@@]3(C(=O)N(CC(F)(F)F)c2c1)c7ccc(cc7)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 O03 compound treatment 0.263 0.284 0.67 0.2 0.209 0.57 0.0 0.0351373056994819 0.072387511116458 0.7591 0.8587 3186715 PK04_096279 CC(C)N1[C@H](c2ccc(CO)cc2I)[C@@](CC1=O)(Sc3ccc(C)cc3)C(=O)NCCCN(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 O04 compound treatment -0.156 -0.135 -0.32 -0.267 -0.258 -0.71 -0.355 -0.319862694300518 -0.658959583795304 -0.973 -0.9552 3068363 PK04_096280 CC(C)NC(=O)[C@]1(CC(=O)N(C(C)C)[C@@H]1c2ccc(CO)cc2)Sc3ccc(C)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 O05 compound treatment -0.256 -0.235 -0.55 -0.28 -0.271 -0.74 0.125 0.160137305699482 0.329904093831867 -0.5586 -0.5675 3068310 PK04_096281 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3C(F)(F)F)[C@@H]2c4ccc(CO)cc4I)C(=O)NCC(F)(F)F)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 O06 compound treatment 0.208 0.229 0.54 0.0 0.00894 0.02 0.05 0.0851373056994819 0.175394144202622 0.4266 0.752 3068196 PK04_096282 COc1ccccc1CN2[C@@H](c3ccc(CO)cc3)[C@]4(Cc5ccccc5N(CCN6CCOCC6)C4=O)c7ccccc7C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 O07 compound treatment -0.2 -0.179 -0.42 0.0 0.00894 0.02 -0.273 -0.237862694300518 -0.490028705533996 -0.5117 -0.7916 3068277 PK04_096283 COc1ccc(CCNC(=O)[C@]2(CC(=O)N(Cc3ccccc3Cl)[C@@H]2c4ccc(CO)cc4I)Sc5ccc(C)cc5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 O08 compound treatment -0.095 -0.0739 -0.17 0.36 0.369 1.01 0.576 0.611137305699482 1.25902392426906 1.2118 0.7454 3186720 PK04_096284 CC(C)NC(=O)[C@]1(CC(=O)N(C2Cc3ccccc3C2)[C@@H]1c4ccc(CO)cc4I)Sc5ccc(C)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 O09 compound treatment -0.056 -0.0349 -0.08 -0.118 -0.109 -0.3 -0.176 -0.140862694300518 -0.290195837346838 -0.3879 -0.9125 3186632 PK04_096285 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3C(F)(F)F)C(=O)c4ccccc4[C@]52Cc6ccccc6N(CCN7CCOCC7)C5=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 O10 compound treatment 0.04 0.0611 0.14 0.04 0.0489 0.13 0.158 0.193137305699482 0.397888471668735 0.3904 0.8794 3068157 PK04_096286 COc1ccc(CCN2C(=O)[C@]3(Cc4ccccc24)[C@@H](N(C5CCCCC5)C(=O)c6ccccc63)c7ccc(CO)cc7)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 O11 mock treatment -0.067 -0.0459 -0.11 0.083 0.0919 0.25 -0.093 -0.0578626943005181 -0.119204826423807 0.0147 0.0491 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 O12 mock treatment -0.364 -0.343 -0.81 0.138 0.147 0.4 -0.217 -0.181862694300518 -0.374661276477493 -0.4489 -0.4596 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 O13 compound treatment -0.857 -0.836 -1.97 -1.05 -1.04 -2.86 -0.333 -0.297862694300518 -0.613636665237392 -3.1411 -0.8911 3186874 PK04_096287 CC(C)N1[C@H](c2ccc(CO)cc2)[C@@](CC1=O)(Sc3ccc(C)cc3)C(=O)NCc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 O14 compound treatment 0.333 0.354 0.83 0.176 0.185 0.51 -0.125 -0.0898626943005181 -0.185129071598951 0.6675 0.672 3068138 PK04_096288 COCCCN1C(=O)[C@]2(CC(=O)N(CC3(CC4CC5CC(C4)C3)C5)[C@@H]2c6ccc(CO)cc16)c7ccc(cc7)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 O15 compound treatment -0.24 -0.219 -0.51 -0.2 -0.191 -0.52 -0.476 -0.440862694300518 -0.908235635863821 -1.1247 -0.9625 3186972 PK04_096289 CC(C)CNC(=O)[C@]1(CC(=O)N(Cc2ccccc2C(F)(F)F)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 O16 compound treatment -0.022 -8.83E-4 0.0 0.0 0.00894 0.02 0.065 0.100137305699482 0.206296134128471 0.1321 0.6358 3186981 PK04_096290 COCCCNC(=O)[C@]1(CC(=O)N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 O17 compound treatment -0.161 -0.14 -0.33 0.318 0.327 0.9 -0.044 -0.0088626943005181 -0.0182583259993661 0.3181 0.3325 3186709 PK04_096291 Cc1ccc(S[C@@]2(CC(=O)N([C@@H]2c3ccc(CO)cc3I)C4CCCCC4)C(=O)NCc5ccccc5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 O18 compound treatment -0.442 -0.421 -0.99 -0.323 -0.314 -0.86 -0.45 -0.414862694300518 -0.854672186659016 -1.5633 -0.9976 3186725 PK04_096292 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3Cl)[C@@H]2c4ccc(CO)cc4I)C(=O)NCCN5CCOCC5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 O19 compound treatment -0.667 -0.646 -1.52 -0.31 -0.301 -0.83 0.05 0.0851373056994819 0.175394144202622 -1.2536 -0.7209 3068321 PK04_096293 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3)[C@@H]2c4ccc(CO)cc4I)C(=O)NC5CC5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 O20 compound treatment -0.016 0.00512 0.01 0.143 0.152 0.42 0.071 0.106137305699482 0.21865693009881 0.3742 0.7938 3068192 PK04_096294 COCCCN1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(C4CCCCC4)C(=O)c5ccccc52)c6ccc(CO)cc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 O21 compound treatment -0.056 -0.0349 -0.08 0.25 0.259 0.71 0.647 0.682137305699482 1.40529334325142 1.1748 0.7448 3068201 PK04_096295 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3Cl)C(=O)c4ccccc4[C@]52Cc6ccccc6N(C7CC7)C5=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 O22 compound treatment 0.067 0.0881 0.21 0.115 0.124 0.34 0.25 0.285137305699482 0.587420676547277 0.6555 0.9232 3068381 PK04_096296 CC(C)NC(=O)[C@]1(CC(=O)N(Cc2ccccc2C(F)(F)F)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 O23 compound treatment -0.333 -0.312 -0.73 -0.115 -0.106 -0.29 -0.478 -0.442862694300518 -0.912355901187267 -1.1186 -0.9271 3186880 PK04_096297 Cc1ccc(S[C@@]2(CC(=O)N(C3Cc4ccccc4C3)[C@@H]2c5ccc(CO)cc5)C(=O)NCc6ccccc6)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 O24 compound treatment -0.526 -0.505 -1.19 -0.437 -0.428 -1.18 -0.857 -0.821862694300518 -1.69314617998039 -2.3423 -0.9845 3186977 PK04_096298 Cc1ccc(S[C@@]2(CC(=O)N(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)[C@@H]2c4ccc(CO)cc4)C(=O)NCCN5CCOCC5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 P01 compound treatment 0.042 0.0631 0.15 0.2 0.209 0.57 0.088 0.123137305699482 0.253679185348106 0.5637 0.8739 3068992 PK04_096299 Cc1c(NC(=O)/C(=C/c2cccc(c2)[N+](=O)[O-])/C#N)c(=O)n(c3ccccc3)n1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 P02 compound treatment -0.304 -0.283 -0.67 0.37 0.379 1.04 -0.133 -0.0978626943005181 -0.201610132892737 0.1005 0.0803 3187305 PK04_096300 COC(=O)C1=CN(C)C(C=C(CCCO)C=C1C(=O)OC)C2CC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 P03 compound treatment 0.087 0.108 0.25 0.194 0.203 0.56 0.179 0.214137305699482 0.441151257564924 0.7235 0.9581 3187306 PK04_096301 COc1cccc(/C=C(\C#N)/C(=O)Nc2c(C)n(C)n(c3ccccc3)c2=O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 P04 compound treatment -0.217 -0.196 -0.46 0.028 0.0369 0.1 -0.511 -0.475862694300518 -0.980340279024135 -0.7734 -0.7109 3068993 PK04_096302 COc1cc2CC[N+](=Cc2cc1O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 P05 compound treatment -0.214 -0.193 -0.45 -0.115 -0.106 -0.29 0.385 0.420137305699482 0.865538585879919 0.0695 0.0681 3068994 PK04_096303 Cc1c(NC(=O)/C(=C/c2ccccc2Cl)/C#N)c(=O)n(c3ccccc3)n1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 P06 compound treatment -0.3 -0.279 -0.66 0.037 0.0459 0.13 -0.101 -0.0658626943005181 -0.135685887717593 -0.3842 -0.5636 3187307 PK04_096304 COc1cc2CCN(Cc3cccc(OC(F)(F)F)c3)C(c4cccs4)c2cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 P07 compound treatment 0.143 0.164 0.39 0.167 0.176 0.48 -0.233 -0.197862694300518 -0.407623399065065 0.2667 0.3599 3187308 PK04_096305 Cc1c(NC(=O)/C(=C/c2ccc(Cl)cc2)/C#N)c(=O)n(c3ccccc3)n1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 P08 compound treatment 0.1 0.121 0.28 -0.125 -0.116 -0.32 -0.214 -0.178862694300518 -0.368480878492323 -0.2324 -0.4116 3068995 PK04_096306 CN1C(=O)C2C(C3C(C4CC4)N(C)C2C=C3CCCO)C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 P09 compound treatment -0.053 -0.0319 -0.08 -0.156 -0.147 -0.4 -0.303 -0.267862694300518 -0.551832685385694 -0.5952 -0.865 1972122 PK04_096307 Cc1cc(C)cc(c1)N2C(c3cccc(c3)[N+](=O)[O-])S(=O)(=O)CC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 P10 compound treatment 0.471 0.492 1.16 0.194 0.203 0.56 0.36 0.395137305699482 0.814035269336837 1.4603 0.96 3187309 PK04_096308 CN/1C(C=C(CCCO)C\C1=N\P(=O)(Oc2ccccc2)Oc3ccccc3)C4CC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 P11 mock treatment 0.0 0.0211 0.05 -0.237 -0.228 -0.63 -0.16 -0.124862694300518 -0.257233714759266 -0.4816 -0.7091 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 P12 mock treatment 0.095 0.116 0.27 0.148 0.157 0.43 0.138 0.173137305699482 0.35668581843427 0.6126 0.9837 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 P13 compound treatment -0.045 -0.0239 -0.06 -0.143 -0.134 -0.37 0.192 0.227137305699482 0.467932982167327 0.0251 0.0419 3068996 PK04_096309 Clc1ccc(/C=C/C=O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 P14 compound treatment -0.04 -0.0189 -0.04 -0.074 -0.0651 -0.18 -0.235 -0.199862694300518 -0.411743664388511 -0.3666 -0.8127 3187310 PK04_096310 COc1cc2CC[N+](=Cc2cc1O)Cc3cccc(OC(F)(F)F)c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 P15 compound treatment -0.2 -0.179 -0.42 -0.187 -0.178 -0.49 -0.133 -0.0978626943005181 -0.201610132892737 -0.6418 -0.9493 3068997 PK04_096311 O=C/C=C/c1ccc2OCOc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 P16 compound treatment 0.423 0.444 1.04 0.455 0.464 1.27 0.068 0.103137305699482 0.212476532113641 1.4619 0.8797 3187311 PK04_096312 COC(=O)C1=CN(Cc2cccc(OC(F)(F)F)c2)C(C=C(CCCO)C=C1C(=O)OC)c3ccc(CN4CCCC4)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 P17 compound treatment -0.286 -0.265 -0.62 -0.529 -0.52 -1.43 -0.065 -0.0298626943005181 -0.0615211118955548 -1.2203 -0.7822 3068998 PK04_096313 O=C/C=C/c1ccc(cc1)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 P18 compound treatment 0.133 0.154 0.36 0.29 0.299 0.82 -0.082 -0.0468626943005181 -0.0965433671448505 0.6278 0.6952 3187312 PK04_096314 CN1C(=O)C2C(C3C(C4CC4)N(Cc5cc6OCOc6cc5Br)C2C=C3c7ccc(CO)cc7)C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 P19 compound treatment -0.208 -0.187 -0.44 0.1 0.109 0.3 -0.121 -0.0858626943005181 -0.176888540952058 -0.1831 -0.3267 3187313 PK04_096315 O=C/C=C/c1ccc(\C=C\c2ccccc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 P20 compound treatment 0.15 0.171 0.4 -0.103 -0.0941 -0.26 -0.179 -0.143862694300518 -0.296376235332008 -0.0879 -0.1562 3187314 PK04_096316 COc1cc2CCN(Cc3ccc(o3)[N+](=O)[O-])C(c4cccs4)c2cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 P21 compound treatment 0.0 0.0211 0.05 -0.143 -0.134 -0.37 -0.212 -0.176862694300518 -0.364360613168876 -0.3944 -0.7577 3069028 PK04_096317 [O-][N+](=O)c1cccc(c1)C2N(C(=O)CS2(=O)=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 P22 compound treatment 0.158 0.179 0.42 0.333 0.342 0.94 0.308 0.343137305699482 0.706908370927226 1.1939 0.9558 3187315 PK04_096318 COC(=O)C1=CN(Cc2sc3ccccc3c2Cl)C(C=C(CCCO)C=C1C(=O)OC)c4ccc(CN5CCCC5)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 P23 compound treatment 0.556 0.577 1.36 0.102 0.111 0.3 0.08 0.115137305699482 0.23719812405432 1.0968 0.777 3069029 PK04_096319 CCOc1ccc(cc1)N2C(c3cccc(c3)[N+](=O)[O-])S(=O)(=O)/C(=C\C=C\c4ccccc4OC)/C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2096 P24 compound treatment 0.227 0.248 0.58 0.357 0.366 1.01 0.852 0.887137305699482 1.82762053890469 1.9727 0.9107 3187316 PK04_096320 COC(=O)C1=CN(C)C(C=C(C=C1C(=O)OC)c2ccc(CO)cc2)C3CC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 A01 compound treatment -0.319 -0.298 -0.7 -0.05 -0.0411 -0.11 -0.167 -0.131862694300518 -0.271654643391329 -0.6266 -0.8244 2141518 PK04_097001 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(OCCO)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 A02 compound treatment 0.188 0.209 0.49 0.0 0.00894 0.02 0.243 0.278137305699482 0.572999747915214 0.629 0.8325 2141905 PK04_097002 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)N4CCN(CC4)c5ncccn5)[C@]26C(=O)Nc7ccccc76)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 A03 compound treatment 0.097 0.118 0.28 1.063 1.07 2.86 -0.214 -0.178862694300518 -0.368480878492323 1.5984 0.5519 2141091 PK04_097003 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccc(OCCO)cc6)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)O)c3c2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 A04 compound treatment -0.232 -0.211 -0.5 0.0 0.00894 0.02 -0.118 -0.0828626943005181 -0.170708142966888 -0.3708 -0.706 2141692 PK04_097004 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccccc5OCCO)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NC[C@H](O)c8ccccc8)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 A05 compound treatment 0.125 0.146 0.34 -0.194 -0.185 -0.51 -0.211 -0.175862694300518 -0.362300480507153 -0.3043 -0.4269 2141533 PK04_097005 COc1cc2CCN(Cc2cc1OC)C(=O)[C@@H]3[C@@H]4N([C@H](c5ccc(OCCO)cc5)[C@@]36C(=O)Nc7ccc(C#CCCO)cc76)[C@H]([C@H](OC4=O)c8ccccc8)c9ccccc9 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 A06 compound treatment -0.042 -0.0209 -0.05 0.174 0.183 0.5 0.947 0.982137305699482 2.0233331417684 1.43 0.6857 2141714 PK04_097006 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccccc5OCCO)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NC[C@H](O)c8ccccc8)c2c1)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 A07 compound treatment -0.2 -0.179 -0.42 0.222 0.231 0.63 -0.145 -0.109862694300518 -0.226331724833417 -0.0073 -0.0091 2141463 PK04_097007 NC(=O)[C@H]1[C@H]2N([C@@H](c3ccc(O)cc3)[C@]14C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)[C@@H]([C@@H](OC2=O)c7ccccc7)c8ccccc8 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 A08 compound treatment -0.261 -0.24 -0.56 0.238 0.247 0.68 0.48 0.515137305699482 1.06125118874363 0.6787 0.4917 2141076 PK04_097008 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)O)[C@@]24C(=O)Nc5ccccc54)C(=O)O[C@H]([C@H]3c6ccccc6)c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 A09 compound treatment -0.179 -0.158 -0.37 0.227 0.236 0.65 -0.105 -0.0698626943005181 -0.143926418364486 0.0768 0.1009 2141109 PK04_097009 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)O)[C@@]24C(=O)Nc5ccc(C#CCCO)cc54)C(=O)O[C@H]([C@H]3c6ccccc6)c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 A10 compound treatment 0.1 0.121 0.28 0.087 0.0959 0.26 -0.097 -0.0618626943005181 -0.1274453570707 0.2431 0.5951 2141546 PK04_097010 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)NCC=C)[C@]24C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 A11 compound treatment -0.067 -0.0459 -0.11 0.136 0.145 0.4 1.522 1.55713730569948 2.56977877670447 1.6513 0.6345 2141079 PK04_097011 OC(=O)[C@H]1[C@H]2N([C@@H](c3ccc(O)cc3)[C@]14C(=O)Nc5ccccc54)[C@@H]([C@@H](OC2=O)c6ccccc6)c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 A12 compound treatment -0.278 -0.257 -0.6 -0.08 -0.0711 -0.2 -0.111 -0.0758626943005181 -0.156287214334825 -0.5519 -0.8438 2141141 PK04_097012 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccc(O)cc6)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)O)c3c2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 A13 mock treatment -0.19 -0.169 -0.4 -0.263 -0.254 -0.7 -0.067 -0.0318626943005181 -0.0656413772190014 -0.6703 -0.8318 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 A14 mock treatment 0.654 0.675 1.59 0.05 0.0589 0.16 -0.115 -0.0798626943005181 -0.164527744981719 0.9155 0.5704 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 A15 compound treatment 0.417 0.438 1.03 0.08 0.0889 0.24 0.333 0.368137305699482 0.758411687470308 1.174 0.9012 2141882 PK04_097013 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)Nc4nc5ccccc5s4)[C@@]26C(=O)Nc7ccccc76)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 A16 compound treatment -0.068 -0.0469 -0.11 -0.143 -0.134 -0.37 -0.328 -0.292862694300518 -0.603336001928776 -0.6247 -0.8731 2141936 PK04_097014 NC(=O)[C@@H]1[C@@H]2N([C@H](c3ccc(O)cc3)[C@@]14C(=O)Nc5ccccc54)[C@H]([C@H](OC2=O)c6ccccc6)c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 A17 compound treatment -0.22 -0.199 -0.47 -0.027 -0.0181 -0.05 -0.359 -0.323862694300518 -0.667200114442197 -0.684 -0.8378 2141372 PK04_097015 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)N4CCCCCCC4)[C@@]25C(=O)Nc6ccc(C#CC7(O)CCCCCC7)cc65)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 A18 compound treatment 0.056 0.0771 0.18 1.478 1.49 3.33 -0.208 -0.172862694300518 -0.356120082521983 1.8208 0.5431 2141092 PK04_097016 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(OCCO)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)O)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 A19 compound treatment 0.0 0.0211 0.05 0.0 0.00894 0.02 -0.083 -0.0478626943005181 -0.0986034998065738 -0.0141 -0.1243 2141344 PK04_097017 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccccc5OCCO)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCN(CC8)c9ncccn9)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 A20 compound treatment 0.045 0.0661 0.16 0.045 0.0539 0.15 0.037 0.0721373056994819 0.148612419600219 0.2612 0.9998 2141115 PK04_097018 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccc(O)cc6)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)O)c3c2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 A21 compound treatment 0.267 0.288 0.68 0.5 0.509 1.4 0.045 0.0801373056994819 0.165093480894005 1.294 0.828 2141570 PK04_097019 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)N4CCCCCCC4)[C@]25C(=O)Nc6ccc(C#CC7=CCCCC7)cc65)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 A22 compound treatment 0.526 0.547 1.29 0.125 0.134 0.37 0.0 0.0351373056994819 0.072387511116458 0.9974 0.744 2141549 PK04_097020 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)NC[C@H](O)c4ccccc4)[C@]25C(=O)Nc6ccc(C#CC7(O)CCCCCC7)cc65)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 A23 compound treatment -0.067 -0.0459 -0.11 -0.053 -0.0441 -0.12 0.0 0.0351373056994819 0.072387511116458 -0.0904 -0.5091 2141876 PK04_097021 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)NCC=C)[C@@]24C(=O)Nc5ccccc54)C(=O)O[C@H]([C@H]3c6ccccc6)c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 A24 compound treatment -0.105 -0.0839 -0.2 0.029 0.0379 0.1 0.412 0.447137305699482 0.921162167746447 0.4781 0.5044 2141753 PK04_097022 COc1cc2CCN(Cc2cc1OC)C(=O)[C@@H]3[C@@H]4N([C@H](c5ccccc5OCCO)[C@@]36C(=O)Nc7ccc(C#CC8=CCCCC8)cc76)[C@H]([C@H](OC4=O)c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 B01 compound treatment 0.208 0.229 0.54 -0.062 -0.0531 -0.15 -0.267 -0.231862694300518 -0.477667909563656 -0.0488 -0.0664 2141940 PK04_097023 COc1cc2CCN(Cc2cc1OC)C(=O)[C@@H]3[C@@H]4N([C@H](c5ccc(O)cc5)[C@@]36C(=O)Nc7ccccc76)[C@H]([C@H](OC4=O)c8ccccc8)c9ccccc9 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 B02 compound treatment -0.259 -0.238 -0.56 0.125 0.134 0.37 0.071 0.106137305699482 0.21865693009881 0.0156 0.0222 2142685 PK04_097024 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CCCO)ccc17 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 B03 compound treatment -0.027 -0.00588 -0.01 0.0 0.00894 0.02 0.294 0.329137305699482 0.678066513663101 0.3977 0.586 2141335 PK04_097025 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccccc6OCCO)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N9CCc%10cc(OC)c(OC)cc%10C9)c3c2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 B04 compound treatment 0.0 0.0211 0.05 0.143 0.152 0.42 0.048 0.0831373056994819 0.171273878879175 0.3686 0.8119 2143933 PK04_097026 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCNC(=O)N)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 B05 compound treatment -0.385 -0.364 -0.86 -0.136 -0.127 -0.35 -0.172 -0.136862694300518 -0.281955306699945 -0.8586 -0.8883 2141445 PK04_097027 COc1cc2CCN(Cc2cc1OC)C(=O)[C@H]3[C@H]4N([C@@H](c5ccc(O)cc5)[C@]36C(=O)Nc7ccc(C#CCCO)cc76)[C@@H]([C@@H](OC4=O)c8ccccc8)c9ccccc9 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 B06 compound treatment 0.0 0.0211 0.05 -0.091 -0.0821 -0.23 0.408 0.443137305699482 0.912921637099554 0.4256 0.4519 2144925 PK04_097028 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8ccccc18 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 B07 compound treatment 0.0 0.0211 0.05 -0.19 -0.181 -0.5 0.231 0.266137305699482 0.548278155974534 0.058 0.0782 2141881 PK04_097029 NC(=O)[C@H]1[C@H]2N([C@@H](c3ccccc3OCCO)[C@]14C(=O)Nc5ccccc54)[C@@H]([C@@H](OC2=O)c6ccccc6)c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 B08 compound treatment 0.0 0.0211 0.05 -0.08 -0.0711 -0.2 -0.152 -0.116862694300518 -0.24075265346548 -0.223 -0.7105 2144289 PK04_097030 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCCO)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 B09 compound treatment 1.063 1.08 2.48 0.0 0.00894 0.02 0.465 0.500137305699482 1.03034919881778 2.0383 0.7601 2141150 PK04_097031 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccc(OCCO)cc6)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)NCC=C)c3c2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 B10 compound treatment -0.067 -0.0459 -0.11 -0.115 -0.106 -0.29 -0.116 -0.0808626943005181 -0.166587877643442 -0.3267 -0.9267 2144633 PK04_097032 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7ccccc17 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 B11 compound treatment 0.067 0.0881 0.21 -0.143 -0.134 -0.37 0.158 0.193137305699482 0.397888471668735 0.1367 0.2355 2141161 PK04_097033 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(OCCO)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NCC=C)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 B12 compound treatment 0.095 0.116 0.27 0.167 0.176 0.48 0.04 0.0751373056994819 0.154792817585389 0.5262 0.9128 2144765 PK04_097034 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8ccccc18 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 B13 mock treatment -0.143 -0.122 -0.29 0.133 0.142 0.39 -0.256 -0.220862694300518 -0.4550064502847 -0.2031 -0.3056 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 B14 mock treatment 0.762 0.783 1.84 -0.062 -0.0531 -0.15 0.314 0.349137305699482 0.719269166897566 1.3947 0.7033 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 B15 compound treatment -0.115 -0.0939 -0.22 0.125 0.134 0.37 -0.158 -0.122862694300518 -0.253113449435819 -0.0612 -0.1227 2141135 PK04_097035 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)O)[C@]24C(=O)Nc5ccc(C#CCCO)cc54)C(=O)O[C@@H]([C@@H]3c6ccccc6)c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 B16 compound treatment 0.077 0.0981 0.23 -0.091 -0.0821 -0.23 -0.135 -0.0998626943005181 -0.205730398216184 -0.1157 -0.3023 2144753 PK04_097036 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7ccccc17 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 B17 compound treatment -0.121 -0.0999 -0.23 0.1 0.109 0.3 -0.143 -0.107862694300518 -0.22221145950997 -0.0911 -0.2068 2141225 PK04_097037 COc1cc2CCN(Cc2cc1OC)C(=O)[C@H]3[C@H]4N([C@@H](c5ccc(OCCO)cc5)[C@]36C(=O)Nc7ccc(C#CC8=CCCCC8)cc76)[C@@H]([C@@H](OC4=O)c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 B18 compound treatment -0.133 -0.112 -0.26 0.125 0.134 0.37 0.077 0.112137305699482 0.23101772606915 0.1939 0.3817 2144045 PK04_097038 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CC8(O)CCCCCC8)ccc17 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 B19 compound treatment 0.308 0.329 0.77 0.045 0.0539 0.15 0.333 0.368137305699482 0.758411687470308 0.9705 0.8872 2141420 PK04_097039 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccc(O)cc6)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)Nc9nc%10ccccc%10s9)c3c2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 B20 compound treatment 0.0 0.0211 0.05 -0.042 -0.0331 -0.09 0.043 0.0781373056994819 0.160973215570559 0.0692 0.3615 2144377 PK04_097040 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CC%10(O)CCCCCC%10)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 B21 compound treatment 0.056 0.0771 0.18 -0.192 -0.183 -0.5 0.364 0.399137305699482 0.82227579998373 0.2891 0.2947 2141808 PK04_097041 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCc9cc(OC)c(OC)cc9C8)c2c1)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 B22 compound treatment 0.133 0.154 0.36 0.087 0.0959 0.26 0.176 0.211137305699482 0.434970859579754 0.6127 0.9809 2143265 PK04_097042 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CCNC(=O)N)ccc17 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 B23 compound treatment -0.2 -0.179 -0.42 -0.256 -0.247 -0.68 -0.316 -0.280862694300518 -0.578614409988097 -0.969 -0.9825 2141931 PK04_097043 Oc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)NCC=C)[C@]24C(=O)Nc5ccccc54)C(=O)O[C@@H]([C@@H]3c6ccccc6)c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 B24 compound treatment 0.35 0.371 0.87 0.075 0.0839 0.23 0.409 0.444137305699482 0.914981769761277 1.1655 0.9066 2142705 PK04_097044 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CCC(C(=O)OC)C(=O)OC)ccc17 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 C01 compound treatment 0.0 0.0211 0.05 0.0 0.00894 0.02 0.13 0.165137305699482 0.340204757140484 0.2393 0.6942 2141223 PK04_097045 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)N4CCN(CC4)c5ncccn5)[C@@]26C(=O)Nc7ccc(C#CC8=CCCCC8)cc76)C(=O)O[C@H]([C@H]3c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 C02 compound treatment 0.0 0.0211 0.05 0.1 0.109 0.3 0.12 0.155137305699482 0.319603430523251 0.386 0.8759 2141108 PK04_097046 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccccc5OCCO)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)O)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 C03 compound treatment -0.043 -0.0219 -0.05 0.0 0.00894 0.02 0.0 0.0351373056994819 0.072387511116458 0.0263 0.2849 2141329 PK04_097047 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccccc6OCCO)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)NC[C@H](O)c9ccccc9)c3c2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 C04 compound treatment 0.148 0.169 0.4 0.233 0.242 0.66 0.0 0.0351373056994819 0.072387511116458 0.6553 0.8422 2141703 PK04_097048 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)NC[C@H](O)c4ccccc4)[C@]25C(=O)Nc6ccc(C#CCCO)cc65)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 C05 compound treatment 0.174 0.195 0.46 -0.071 -0.0621 -0.17 -0.312 -0.276862694300518 -0.570373879341204 -0.1627 -0.2165 2065845 PK04_097049 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(OCCO)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)O)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 C06 compound treatment -0.455 -0.434 -1.02 -0.143 -0.134 -0.37 -0.15 -0.114862694300518 -0.236632388142033 -0.9386 -0.8451 2141782 PK04_097050 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 C07 compound treatment 0.167 0.188 0.44 0.031 0.0399 0.11 0.211 0.246137305699482 0.507075502740069 0.6116 0.8969 2141574 PK04_097051 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)Nc4nc5ccccc5s4)[C@]26C(=O)Nc7ccc(C#CC8=CCCCC8)cc76)C(=O)O[C@@H]([C@@H]3c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 C08 compound treatment 2.824 2.85 3.61 2.75 2.76 4.16 -0.059 -0.0238626943005181 -0.0491603159252152 4.4595 0.8092 2141856 PK04_097052 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)N4CCCCCCC4)[C@@]25C(=O)Nc6ccccc65)C(=O)O[C@H]([C@H]3c7ccccc7)c8ccccc8 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 C09 compound treatment -0.056 -0.0349 -0.08 0.069 0.0779 0.21 0.235 0.270137305699482 0.556518686621428 0.3976 0.6605 2141751 PK04_097053 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)N4CCN(CC4)c5ncccn5)[C@]26C(=O)Nc7ccc(C#CC8=CCCCC8)cc76)C(=O)O[C@@H]([C@@H]3c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 C10 compound treatment -0.437 -0.416 -0.98 -0.5 -0.491 -1.35 -0.65 -0.614862694300518 -1.26669871900367 -2.0752 -0.9913 2141441 PK04_097054 NC(=O)[C@H]1[C@H]2N([C@@H](c3ccc(O)cc3)[C@]14C(=O)Nc5ccc(C#CCCO)cc54)[C@@H]([C@@H](OC2=O)c6ccccc6)c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 C11 mock treatment -0.111 -0.0899 -0.21 0.5 0.509 1.4 -0.042 -0.00686269430051811 -0.0141380606759195 0.6772 0.4788 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 C12 mock treatment -0.158 -0.137 -0.32 0.029 0.0379 0.1 0.0 0.0351373056994819 0.072387511116458 -0.0839 -0.2425 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 C13 compound treatment 0.417 0.438 1.03 0.053 0.0619 0.17 -0.133 -0.0978626943005181 -0.201610132892737 0.5769 0.5423 2141937 PK04_097055 Oc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)Nc4nc5ccccc5s4)[C@]26C(=O)Nc7ccccc76)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 C14 compound treatment 0.261 0.282 0.66 0.105 0.114 0.31 0.045 0.0801373056994819 0.165093480894005 0.6592 0.8765 2141727 PK04_097056 NC(=O)[C@@H]1[C@@H]2N([C@H](c3ccccc3OCCO)[C@@]14C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)[C@H]([C@H](OC2=O)c7ccccc7)c8ccccc8 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 C15 mock treatment 0.15 0.171 0.4 -0.083 -0.0741 -0.2 0.303 0.338137305699482 0.69660770761861 0.5171 0.6231 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 C16 mock treatment 0.103 0.124 0.29 -0.118 -0.109 -0.3 -0.407 -0.371862694300518 -0.766086482204915 -0.4467 -0.5118 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 C17 compound treatment 0.192 0.213 0.5 0.31 0.319 0.88 -0.338 -0.302862694300518 -0.623937328546009 0.4352 0.3667 2141078 PK04_097057 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)O)[C@@]24C(=O)Nc5ccccc54)C(=O)O[C@H]([C@H]3c6ccccc6)c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 C18 compound treatment -0.281 -0.26 -0.61 0.071 0.0799 0.22 0.238 0.273137305699482 0.562699084606597 0.0987 0.1149 2141467 PK04_097058 COc1cc2CCN(Cc2cc1OC)C(=O)[C@H]3[C@H]4N([C@@H](c5ccc(O)cc5)[C@]36C(=O)Nc7ccc(C#CC8(O)CCCCCC8)cc76)[C@@H]([C@@H](OC4=O)c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 C19 compound treatment 0.412 0.433 1.02 0.294 0.303 0.83 1.35 1.38513730569948 2.44532955573814 2.4807 0.8933 2141339 PK04_097059 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccccc5OCCO)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCCCCCC8)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 C20 compound treatment 0.0 0.0211 0.05 0.0 0.00894 0.02 -0.187 -0.151862694300518 -0.312857296625794 -0.1378 -0.4336 2141364 PK04_097060 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccccc5OCCO)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N)c2c1)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 C21 compound treatment 0.059 0.0801 0.19 -0.032 -0.0231 -0.06 0.111 0.146137305699482 0.301062236567742 0.2461 0.682 2141370 PK04_097061 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)NCC=C)[C@@]24C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)C(=O)O[C@H]([C@H]3c7ccccc7)c8ccccc8 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 C22 compound treatment 0.063 0.0841 0.2 -0.19 -0.181 -0.5 0.0 0.0351373056994819 0.072387511116458 -0.1312 -0.2428 2141489 PK04_097062 COc1cc2CCN(Cc2cc1OC)C(=O)[C@H]3[C@H]4N([C@@H](c5ccc(O)cc5)[C@]36C(=O)Nc7ccc(C#CC8=CCCCC8)cc76)[C@@H]([C@@H](OC4=O)c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 C23 compound treatment 0.063 0.0841 0.2 0.059 0.0679 0.19 0.111 0.146137305699482 0.301062236567742 0.3959 0.9756 2141706 PK04_097063 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)Nc4nc5ccccc5s4)[C@]26C(=O)Nc7ccc(C#CCCO)cc76)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 C24 compound treatment -0.19 -0.169 -0.4 0.156 0.165 0.45 0.286 0.321137305699482 0.661585452369314 0.4143 0.4629 2141172 PK04_097064 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)NCC=C)[C@@]24C(=O)Nc5ccc(C#CCCO)cc54)C(=O)O[C@H]([C@H]3c6ccccc6)c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 D01 compound treatment 0.05 0.0711 0.17 0.027 0.0359 0.1 -0.083 -0.0478626943005181 -0.0986034998065738 0.0967 0.4438 2141788 PK04_097065 OCCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NCC=C)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 D02 compound treatment 0.125 0.146 0.34 0.37 0.379 1.04 -0.212 -0.176862694300518 -0.364360613168876 0.5893 0.51 2143973 PK04_097066 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCCO)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 D03 compound treatment -0.143 -0.122 -0.29 0.552 0.561 1.54 0.029 0.0641373056994819 0.132131358306433 0.8006 0.5089 2141854 PK04_097067 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)NCC=C)[C@@]24C(=O)Nc5ccccc54)C(=O)O[C@H]([C@H]3c6ccccc6)c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 D04 compound treatment -0.212 -0.191 -0.45 0.071 0.0799 0.22 -0.07 -0.0348626943005181 -0.0718217752041712 -0.1739 -0.3443 2141969 PK04_097068 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 D05 compound treatment 0.259 0.28 0.66 -0.018 -0.00906 -0.02 -0.114 -0.0788626943005181 -0.162467612319995 0.2723 0.4009 2141087 PK04_097069 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)O)[C@]24C(=O)Nc5ccccc54)C(=O)O[C@@H]([C@@H]3c6ccccc6)c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 D06 compound treatment -0.069 -0.0479 -0.11 -0.051 -0.0421 -0.12 0.087 0.122137305699482 0.251619052686383 0.0135 0.0452 2144657 PK04_097070 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9ccccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 D07 compound treatment 0.348 0.369 0.87 0.138 0.147 0.4 0.088 0.123137305699482 0.253679185348106 0.8809 0.8892 2141768 PK04_097071 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccc(O)cc6)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N9CCCCCCC9)c3c2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 D08 compound treatment -0.19 -0.169 -0.4 0.296 0.305 0.84 -0.026 0.0091373056994819 0.0188240619116529 0.2653 0.286 2144733 PK04_097072 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7ccccc17 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 D09 compound treatment 0.19 0.211 0.5 0.0 0.00894 0.02 0.0 0.0351373056994819 0.072387511116458 0.3427 0.682 2141552 PK04_097073 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)Nc4nc5ccccc5s4)[C@]26C(=O)Nc7ccc(C#CC8(O)CCCCCC8)cc76)C(=O)O[C@@H]([C@@H]3c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 D10 compound treatment -0.053 -0.0319 -0.08 -0.091 -0.0821 -0.23 0.042 0.0771373056994819 0.158913082908836 -0.0817 -0.2859 2143885 PK04_097074 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#Cc8ccc(OC)cc8)ccc17 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 D11 mock treatment 0.118 0.139 0.33 -0.071 -0.0621 -0.17 0.115 0.150137305699482 0.309302767214635 0.2691 0.5588 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 D12 mock treatment 0.042 0.0631 0.15 0.25 0.259 0.71 0.222 0.257137305699482 0.529736962019025 0.8024 0.8921 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 D13 compound treatment 0.05 0.0711 0.17 -0.022 -0.0131 -0.04 0.231 0.266137305699482 0.548278155974534 0.3924 0.6832 2141513 PK04_097075 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(OCCO)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NCC=C)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 D14 compound treatment -0.333 -0.312 -0.73 0.633 0.642 1.76 0.324 0.359137305699482 0.739870493514799 1.022 0.4988 2144449 PK04_097076 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CC%10=CCCCC%10)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 D15 mock treatment -0.259 -0.238 -0.56 -0.357 -0.348 -0.96 -0.275 -0.239862694300518 -0.494148970857443 -1.1605 -0.9566 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 D16 mock treatment 0.176 0.197 0.46 -0.069 -0.0601 -0.17 -0.2 -0.164862694300518 -0.339639021228197 -0.0236 -0.0395 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 D17 compound treatment 0.3 0.321 0.76 0.102 0.111 0.3 0.067 0.102137305699482 0.210416399451917 0.7336 0.872 2141816 PK04_097077 Oc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)Nc4nc5ccccc5s4)[C@]26C(=O)Nc7ccc(C#CC8(O)CCCCCC8)cc76)C(=O)O[C@@H]([C@@H]3c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 D18 compound treatment -0.091 -0.0699 -0.16 -0.257 -0.248 -0.68 0.034 0.0691373056994819 0.142432021615049 -0.4062 -0.5677 2142085 PK04_097078 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CCC(C(=O)OC)C(=O)OC)ccc17 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 D19 compound treatment 0.043 0.0641 0.15 0.179 0.188 0.52 0.086 0.121137305699482 0.24955892002466 0.5293 0.8925 2141432 PK04_097079 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCN(CC8)c9ncccn9)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 D20 compound treatment -0.05 -0.0289 -0.07 0.116 0.125 0.34 0.321 0.356137305699482 0.733690095529629 0.5826 0.7167 2144825 PK04_097080 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9ccccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 D21 compound treatment 0.412 0.433 1.02 0.357 0.366 1.01 -0.143 -0.107862694300518 -0.22221145950997 1.0405 0.7183 2141123 PK04_097081 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccc(OCCO)cc6)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)O)c3c2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 D22 compound treatment 0.222 0.243 0.57 -0.1 -0.0911 -0.25 0.143 0.178137305699482 0.366986481742886 0.3976 0.5491 2144893 PK04_097082 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7ccccc17 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 D23 compound treatment 0.105 0.126 0.3 -0.143 -0.134 -0.37 0.0 0.0351373056994819 0.072387511116458 4.0E-4 9.0E-4 2141421 PK04_097083 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccc(O)cc6)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N9CCN(CC9)c%10ncccn%10)c3c2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 D24 compound treatment -0.095 -0.0739 -0.17 -0.038 -0.0291 -0.08 0.161 0.196137305699482 0.404068869653905 0.0868 0.1943 2143085 PK04_097084 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CC8(O)CCCCCC8)ccc17 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 E01 mock treatment -0.152 -0.131 -0.31 0.412 0.421 1.16 -0.167 -0.131862694300518 -0.271654643391329 0.3332 0.2715 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 E02 mock treatment -0.245 -0.224 -0.53 0.059 0.0679 0.19 -0.268 -0.232862694300518 -0.47972804222538 -0.4733 -0.6426 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 E03 compound treatment 0.769 0.79 1.86 1.0 1.01 2.77 0.919 0.954137305699482 1.96564942724015 3.8086 0.9832 2141878 PK04_097085 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)N4CCCCCCC4)[C@@]25C(=O)Nc6ccccc65)C(=O)O[C@H]([C@H]3c7ccccc7)c8ccccc8 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 E04 compound treatment 0.0 0.0211 0.05 0.0 0.00894 0.02 0.065 0.100137305699482 0.206296134128471 0.162 0.7583 2141520 PK04_097086 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(OCCO)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCN(CC8)c9ncccn9)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 E05 compound treatment -0.211 -0.19 -0.45 0.875 0.884 2.43 0.036 0.0711373056994819 0.146552286938496 1.229 0.4968 2141359 PK04_097087 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccccc5OCCO)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NCC=C)c2c1)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 E06 compound treatment -0.033 -0.0119 -0.03 -0.1 -0.0911 -0.25 0.294 0.329137305699482 0.678066513663101 0.2309 0.3192 2141507 PK04_097088 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccc(OCCO)cc6)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N)c3c2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 E07 compound treatment 0.063 0.0841 0.2 -0.087 -0.0781 -0.21 -0.088 -0.0528626943005181 -0.10890416311519 -0.0725 -0.2326 2141863 PK04_097089 COc1cc2CCN(Cc2cc1OC)C(=O)[C@H]3[C@H]4N([C@@H](c5ccc(OCCO)cc5)[C@]36C(=O)Nc7ccccc76)[C@@H]([C@@H](OC4=O)c8ccccc8)c9ccccc9 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 E08 compound treatment -0.075 -0.0539 -0.13 0.174 0.183 0.5 -0.059 -0.0238626943005181 -0.0491603159252152 0.1887 0.3623 2141163 PK04_097090 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(OCCO)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCCCCCC8)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 E09 mock treatment -0.192 -0.171 -0.4 0.091 0.0999 0.27 0.13 0.165137305699482 0.340204757140484 0.1229 0.2069 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 E10 mock treatment 0.071 0.0921 0.22 -0.043 -0.0341 -0.09 0.409 0.444137305699482 0.914981769761277 0.5994 0.6343 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 E11 compound treatment 0.0 0.0211 0.05 0.042 0.0509 0.14 -0.083 -0.0478626943005181 -0.0986034998065738 0.0526 0.2949 2141456 PK04_097091 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCc9cc(OC)c(OC)cc9C8)c2c1)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 E12 compound treatment -0.062 -0.0409 -0.1 0.212 0.221 0.61 0.222 0.257137305699482 0.529736962019025 0.6008 0.7404 2141683 PK04_097092 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccccc6OCCO)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N)c3c2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 E13 compound treatment -0.476 -0.455 -1.07 -0.059 -0.0501 -0.14 -0.182 -0.146862694300518 -0.302556633317178 -0.8719 -0.7781 2141357 PK04_097093 COc1cc2CCN(Cc2cc1OC)C(=O)[C@H]3[C@H]4N([C@@H](c5ccccc5OCCO)[C@]36C(=O)Nc7ccc(C#CCCO)cc76)[C@@H]([C@@H](OC4=O)c8ccccc8)c9ccccc9 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 E14 compound treatment -0.229 -0.208 -0.49 0.25 0.259 0.71 -0.2 -0.164862694300518 -0.339639021228197 -0.0676 -0.0729 2141366 PK04_097094 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccccc5OCCO)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCN(CC8)c9ncccn9)c2c1)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 E15 compound treatment 0.2 0.221 0.52 0.176 0.185 0.51 -0.152 -0.116862694300518 -0.24075265346548 0.4547 0.5936 2141575 PK04_097095 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)N4CCN(CC4)c5ncccn5)[C@]26C(=O)Nc7ccc(C#CC8=CCCCC8)cc76)C(=O)O[C@@H]([C@@H]3c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 E16 compound treatment 0.043 0.0641 0.15 -0.148 -0.139 -0.38 0.048 0.0831373056994819 0.171273878879175 -0.0346 -0.0778 2141485 PK04_097096 NC(=O)[C@H]1[C@H]2N([C@@H](c3ccc(O)cc3)[C@]14C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)[C@@H]([C@@H](OC2=O)c7ccccc7)c8ccccc8 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 E17 mock treatment 0.393 0.414 0.97 -0.083 -0.0741 -0.2 0.143 0.178137305699482 0.366986481742886 0.6568 0.6192 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 E18 mock treatment 0.571 0.592 1.39 -0.125 -0.116 -0.32 0.043 0.0781373056994819 0.160973215570559 0.713 0.4959 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 E19 compound treatment 0.158 0.179 0.42 0.167 0.176 0.48 -0.197 -0.161862694300518 -0.333458623243027 0.3299 0.4564 2141377 PK04_097097 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)N4CCN(CC4)c5ncccn5)[C@@]26C(=O)Nc7ccc(C#CC8(O)CCCCCC8)cc76)C(=O)O[C@H]([C@H]3c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 E20 compound treatment -0.364 -0.343 -0.81 0.045 0.0539 0.15 0.036 0.0711373056994819 0.146552286938496 -0.2955 -0.3547 2141326 PK04_097098 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccccc6OCCO)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)NCC=C)c3c2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 E21 compound treatment 4.6 4.62 4.08 3.167 3.18 4.34 1.667 1.70213730569948 2.66332560083926 6.3978 0.9807 2141702 PK04_097099 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)N4CCCCCCC4)[C@]25C(=O)Nc6ccc(C#CCCO)cc65)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 E22 compound treatment -0.133 -0.112 -0.26 -0.038 -0.0291 -0.08 -0.074 -0.0388626943005181 -0.0800623058510643 -0.2443 -0.8527 2141417 PK04_097100 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccc(O)cc6)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)NC[C@H](O)c9ccccc9)c3c2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 E23 compound treatment 0.143 0.164 0.39 0.043 0.0519 0.14 0.208 0.243137305699482 0.500895104754899 0.5945 0.917 2141167 PK04_097101 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(OCCO)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)Nc8nc9ccccc9s8)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 E24 compound treatment -0.125 -0.104 -0.24 -0.091 -0.0821 -0.23 0.2 0.235137305699482 0.484414043461113 0.0084 0.0143 2141113 PK04_097102 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)O)[C@@]24C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)C(=O)O[C@H]([C@H]3c7ccccc7)c8ccccc8 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 F01 mock treatment 0.143 0.164 0.39 0.188 0.197 0.54 -0.054 -0.0188626943005181 -0.0388596526165988 0.5129 0.7702 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 F02 mock treatment -0.095 -0.0739 -0.17 -0.059 -0.0501 -0.14 -0.105 -0.0698626943005181 -0.143926418364486 -0.2629 -0.9946 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 F03 compound treatment 1.462 1.48 2.86 0.125 0.134 0.37 -0.308 -0.272862694300518 -0.562133348694311 1.5391 0.5239 2141216 PK04_097103 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)NCC=C)[C@@]24C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)C(=O)O[C@H]([C@H]3c7ccccc7)c8ccccc8 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 F04 compound treatment -0.056 -0.0349 -0.08 -0.045 -0.0361 -0.1 -0.125 -0.0898626943005181 -0.185129071598951 -0.2115 -0.938 2142933 PK04_097104 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 F05 compound treatment -0.321 -0.3 -0.71 0.095 0.104 0.29 0.038 0.0731373056994819 0.150672552261942 -0.1554 -0.2003 2141355 PK04_097105 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)N4CCN(CC4)c5ncccn5)[C@@]26C(=O)Nc7ccc(C#CCCO)cc76)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 F06 compound treatment 0.231 0.252 0.59 -0.29 -0.281 -0.77 -0.037 -0.0018626943005181 -0.00383739736730313 -0.1057 -0.1085 2142833 PK04_097106 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CC9=CCCCC9)ccc18 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 F07 compound treatment -0.143 -0.122 -0.29 0.182 0.191 0.52 -0.037 -0.0018626943005181 -0.00383739736730313 0.1352 0.226 2141414 PK04_097107 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccc(O)cc6)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)NCC=C)c3c2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 F08 compound treatment 0.188 0.209 0.49 0.458 0.467 1.28 0.258 0.293137305699482 0.603901737841063 1.3734 0.915 2144249 PK04_097108 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCNC(=O)N)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 F09 mock treatment 0.368 0.389 0.92 0.043 0.0519 0.14 0.05 0.0851373056994819 0.175394144202622 0.7122 0.7553 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 F10 mock treatment 0.0 0.0211 0.05 0.091 0.0999 0.27 0.059 0.0941373056994819 0.193935338158131 0.2992 0.8804 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 F11 compound treatment -0.067 -0.0459 -0.11 -0.366 -0.357 -0.98 -0.056 -0.0208626943005181 -0.0429799179400454 -0.6536 -0.6615 2141568 PK04_097109 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)NCC=C)[C@]24C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 F12 compound treatment 0.15 0.171 0.4 0.0 0.00894 0.02 0.136 0.171137305699482 0.352565553110823 0.4502 0.8403 2142765 PK04_097110 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CC8(O)CCCCCC8)ccc17 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 F13 compound treatment 0.037 0.0581 0.14 0.0 0.00894 0.02 0.125 0.160137305699482 0.329904093831867 0.2836 0.7923 2141348 PK04_097111 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)NCC=C)[C@@]24C(=O)Nc5ccc(C#CCCO)cc54)C(=O)O[C@H]([C@H]3c6ccccc6)c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 F14 compound treatment -0.214 -0.193 -0.45 0.0 0.00894 0.02 -0.06 -0.0248626943005181 -0.0512204485869384 -0.2774 -0.6065 2142645 PK04_097112 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CCNC(=O)N)ccc17 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 F15 compound treatment 0.0 0.0211 0.05 0.059 0.0679 0.19 0.03 0.0651373056994819 0.134191490968156 0.2139 0.9095 2141505 PK04_097113 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccc(OCCO)cc6)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)NC[C@H](O)c9ccccc9)c3c2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 F16 compound treatment 0.333 0.354 0.83 0.192 0.201 0.55 0.0 0.0351373056994819 0.072387511116458 0.8415 0.8398 2142977 PK04_097114 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CCNC(=O)N)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 F17 mock treatment -0.071 -0.0499 -0.12 0.136 0.145 0.4 -0.212 -0.176862694300518 -0.364360613168876 -0.0482 -0.0872 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 F18 mock treatment -0.071 -0.0499 -0.12 0.292 0.301 0.83 0.021 0.0561373056994819 0.115650297012647 0.4764 0.5651 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 F19 compound treatment 0.077 0.0981 0.23 -0.038 -0.0291 -0.08 0.231 0.266137305699482 0.548278155974534 0.4037 0.6726 2141200 PK04_097115 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)Nc4nc5ccccc5s4)[C@@]26C(=O)Nc7ccc(C#CC8(O)CCCCCC8)cc76)C(=O)O[C@H]([C@H]3c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 F20 compound treatment 0.25 0.271 0.64 -0.16 -0.151 -0.42 -0.2 -0.164862694300518 -0.339639021228197 -0.0675 -0.081 2142045 PK04_097116 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CCCO)ccc17 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 F21 compound treatment 0.143 0.164 0.39 -0.182 -0.173 -0.48 -0.333 -0.297862694300518 -0.613636665237392 -0.4059 -0.4682 2141938 PK04_097117 Oc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)N4CCN(CC4)c5ncccn5)[C@]26C(=O)Nc7ccccc76)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 F22 compound treatment 0.071 0.0921 0.22 0.087 0.0959 0.26 0.25 0.285137305699482 0.587420676547277 0.6165 0.9074 2144373 PK04_097118 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CC%10(O)CCCCCC%10)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 F23 compound treatment -0.133 -0.112 -0.26 0.389 0.398 1.09 -0.444 -0.408862694300518 -0.842311390688676 -0.007 -0.005 2141419 PK04_097119 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccc(O)cc6)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N)c3c2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 F24 compound treatment -0.3 -0.279 -0.66 0.091 0.0999 0.27 -0.037 -0.0018626943005181 -0.00383739736730313 -0.2224 -0.3128 2142769 PK04_097120 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CC%10(O)CCCCCC%10)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 G01 compound treatment 0.196 0.217 0.51 0.0 0.00894 0.02 0.214 0.249137305699482 0.513255900725239 0.6054 0.8356 2141178 PK04_097121 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)Nc4nc5ccccc5s4)[C@@]26C(=O)Nc7ccc(C#CCCO)cc76)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 G02 compound treatment -0.038 -0.0169 -0.04 0.25 0.259 0.71 -0.2 -0.164862694300518 -0.339639021228197 0.1918 0.2429 2141487 PK04_097122 Oc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)N4CCN(CC4)c5ncccn5)[C@@]26C(=O)Nc7ccc(C#CC8=CCCCC8)cc76)C(=O)O[C@H]([C@H]3c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 G03 mock treatment -0.095 -0.0739 -0.17 -0.071 -0.0621 -0.17 0.212 0.247137305699482 0.509135635401792 0.0952 0.1686 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 G04 mock treatment -0.2 -0.179 -0.42 -0.097 -0.0881 -0.24 -0.493 -0.457862694300518 -0.943257891113116 -0.9272 -0.8741 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 G05 compound treatment 0.167 0.188 0.44 0.321 0.33 0.91 -0.113 -0.0778626943005181 -0.160407479658272 0.6863 0.6719 2141519 PK04_097123 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(OCCO)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)Nc8nc9ccccc9s8)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 G06 compound treatment 0.536 0.557 1.31 0.613 0.622 1.71 1.0 1.03513730569948 2.13252017283973 2.9745 0.9814 2141537 PK04_097124 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(OCCO)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCCCCCC8)c2c1)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 G07 compound treatment 0.313 0.334 0.79 0.424 0.433 1.19 -0.1 -0.0648626943005181 -0.133625755055869 1.0635 0.7426 2141722 PK04_097125 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)NCC=C)[C@]24C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 G08 compound treatment 0.471 0.492 1.16 0.607 0.616 1.69 0.05 0.0851373056994819 0.175394144202622 1.7468 0.8488 2141577 PK04_097126 COc1cc2CCN(Cc2cc1OC)C(=O)[C@@H]3[C@@H]4N([C@H](c5ccc(OCCO)cc5)[C@@]36C(=O)Nc7ccc(C#CC8=CCCCC8)cc76)[C@H]([C@H](OC4=O)c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 G09 compound treatment -0.056 -0.0349 -0.08 0.188 0.197 0.54 0.053 0.0881373056994819 0.181574542187792 0.3699 0.6414 2141458 PK04_097127 Oc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)NCC=C)[C@@]24C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)C(=O)O[C@H]([C@H]3c7ccccc7)c8ccccc8 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 G10 compound treatment 0.188 0.209 0.49 0.455 0.464 1.27 -0.163 -0.127862694300518 -0.263414112744436 0.8679 0.6237 2141190 PK04_097128 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(OCCO)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCN(CC8)c9ncccn9)c2c1)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 G11 compound treatment 0.25 0.271 0.64 0.0 0.00894 0.02 0.239 0.274137305699482 0.564759217268321 0.7085 0.8313 2141333 PK04_097129 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccccc6OCCO)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N9CCN(CC9)c%10ncccn%10)c3c2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 G12 compound treatment 0.263 0.284 0.67 0.241 0.25 0.69 -0.075 -0.0398626943005181 -0.0821224385127876 0.735 0.7641 2141508 PK04_097130 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccc(OCCO)cc6)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)Nc9nc%10ccccc%10s9)c3c2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 G13 compound treatment 0.183 0.204 0.48 -0.087 -0.0781 -0.21 -0.12 -0.0848626943005181 -0.174828408290335 0.0525 0.0947 2141118 PK04_097131 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)O)c2c1)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 G14 compound treatment -0.25 -0.229 -0.54 -0.05 -0.0411 -0.11 -0.038 -0.0028626943005181 -0.00589753002902641 -0.3794 -0.6896 2141927 PK04_097132 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)N4CCN(CC4)c5ncccn5)[C@]26C(=O)Nc7ccccc76)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 G15 compound treatment 0.4 0.421 0.99 0.056 0.0649 0.18 -0.161 -0.125862694300518 -0.259293847420989 0.5253 0.5053 2141159 PK04_097133 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccc(OCCO)cc6)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N9CCc%10cc(OC)c(OC)cc%10C9)c3c2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 G16 compound treatment 1.462 1.48 2.86 2.63 2.64 4.11 2.093 2.12813730569948 2.89191645285967 5.6926 0.9847 2141713 PK04_097134 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccccc5OCCO)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCCCCCC8)c2c1)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 G17 compound treatment -0.231 -0.21 -0.49 -0.312 -0.303 -0.83 0.52 0.555137305699482 1.14365649521256 -0.1055 -0.0704 2141795 PK04_097135 OCCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCN(CC8)c9ncccn9)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 G18 compound treatment 0.481 0.502 1.18 -0.038 -0.0291 -0.08 0.12 0.155137305699482 0.319603430523251 0.8204 0.669 2141553 PK04_097136 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)N4CCN(CC4)c5ncccn5)[C@]26C(=O)Nc7ccc(C#CC8(O)CCCCCC8)cc76)C(=O)O[C@@H]([C@@H]3c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 G19 mock treatment -0.087 -0.0659 -0.15 -0.333 -0.324 -0.89 -0.261 -0.225862694300518 -0.465307113593317 -0.8722 -0.858 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 G20 mock treatment -0.062 -0.0409 -0.1 0.194 0.203 0.56 0.1 0.135137305699482 0.278400777288785 0.4272 0.6773 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 G21 compound treatment 0.118 0.139 0.33 -0.111 -0.102 -0.28 0.05 0.0851373056994819 0.175394144202622 0.1283 0.2758 2141819 PK04_097137 COc1cc2CCN(Cc2cc1OC)C(=O)[C@@H]3[C@@H]4N([C@H](c5ccc(O)cc5)[C@@]36C(=O)Nc7ccc(C#CC8(O)CCCCCC8)cc76)[C@H]([C@H](OC4=O)c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 G22 compound treatment 0.2 0.221 0.52 -0.033 -0.0241 -0.07 0.182 0.217137305699482 0.447331655550094 0.5204 0.7551 2141516 PK04_097138 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(OCCO)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NC[C@H](O)c8ccccc8)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 G23 compound treatment 1.125 1.15 2.54 0.556 0.565 1.55 0.85 0.885137305699482 1.82350027358124 3.4178 0.9782 2141691 PK04_097139 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccccc5OCCO)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCCCCCC8)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 G24 compound treatment -0.182 -0.161 -0.38 -0.312 -0.303 -0.83 0.0 0.0351373056994819 0.072387511116458 -0.6575 -0.7166 2141155 PK04_097140 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccc(OCCO)cc6)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N)c3c2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 H01 compound treatment 0.095 0.116 0.27 0.458 0.467 1.28 0.192 0.227137305699482 0.467932982167327 1.1686 0.8391 2141157 PK04_097141 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccc(OCCO)cc6)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N9CCN(CC9)c%10ncccn%10)c3c2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 H02 compound treatment -0.091 -0.0699 -0.16 0.107 0.116 0.32 0.054 0.0891373056994819 0.183634674849515 0.195 0.4842 2143037 PK04_097142 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCC(C(=O)OC)C(=O)OC)ccc18 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 H03 mock treatment -0.321 -0.3 -0.71 0.034 0.0429 0.12 -0.167 -0.131862694300518 -0.271654643391329 -0.496 -0.6483 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 H04 mock treatment -0.314 -0.293 -0.69 -0.312 -0.303 -0.83 -0.347 -0.311862694300518 -0.642478522501518 -1.2495 -0.9938 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 H05 compound treatment 0.067 0.0881 0.21 -0.049 -0.0401 -0.11 0.625 0.660137305699482 1.3599704246935 0.8413 0.6096 2141926 PK04_097143 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)Nc4nc5ccccc5s4)[C@]26C(=O)Nc7ccccc76)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 H06 compound treatment 0.212 0.233 0.55 -0.032 -0.0231 -0.06 0.485 0.520137305699482 1.07155185205225 0.8987 0.7456 2143177 PK04_097144 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CC%10=CCCCC%10)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 H07 compound treatment 0.074 0.0951 0.22 0.103 0.112 0.31 0.129 0.164137305699482 0.33814462447876 0.502 0.9864 2141694 PK04_097145 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccccc5OCCO)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 H08 compound treatment -0.045 -0.0239 -0.06 0.121 0.13 0.36 -0.147 -0.111862694300518 -0.230451990156863 0.0407 0.0948 2143025 PK04_097146 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CCC(C(=O)OC)C(=O)OC)ccc17 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 H09 compound treatment 0.222 0.243 0.57 -0.033 -0.0241 -0.07 0.047 0.0821373056994819 0.169213746217452 0.3897 0.6495 2141749 PK04_097147 NC(=O)[C@@H]1[C@@H]2N([C@H](c3ccccc3OCCO)[C@@]14C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)[C@H]([C@H](OC2=O)c7ccccc7)c8ccccc8 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 H10 compound treatment 0.053 0.0741 0.17 0.188 0.197 0.54 0.0 0.0351373056994819 0.072387511116458 0.4549 0.7937 2143077 PK04_097148 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CC9(O)CCCCCC9)ccc18 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 H11 compound treatment -0.15 -0.129 -0.3 -0.184 -0.175 -0.48 0.214 0.249137305699482 0.513255900725239 -0.1564 -0.2042 2141097 PK04_097149 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)O)[C@@]24C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)C(=O)O[C@H]([C@H]3c7ccccc7)c8ccccc8 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 H12 compound treatment 0.667 0.688 1.62 0.074 0.0829 0.23 0.111 0.146137305699482 0.301062236567742 1.24 0.746 2142913 PK04_097150 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#Cc9ccc(OC)cc9)ccc18 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 H13 compound treatment 0.0 0.0211 0.05 0.174 0.183 0.5 -0.038 -0.0028626943005181 -0.00589753002902641 0.3155 0.6245 2141401 PK04_097151 COc1cc2CCN(Cc2cc1OC)C(=O)[C@H]3[C@H]4N([C@@H](c5ccccc5OCCO)[C@]36C(=O)Nc7ccc(C#CC8=CCCCC8)cc76)[C@@H]([C@@H](OC4=O)c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 H14 compound treatment 0.12 0.141 0.33 -0.125 -0.116 -0.32 -0.232 -0.196862694300518 -0.405563266403342 -0.2266 -0.3694 2143093 PK04_097152 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CC%10(O)CCCCCC%10)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 H15 compound treatment -0.148 -0.127 -0.3 0.065 0.0739 0.2 -0.238 -0.202862694300518 -0.417924062373681 -0.2963 -0.5365 2141777 PK04_097153 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NCC=C)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 H16 compound treatment -0.121 -0.0999 -0.23 0.261 0.27 0.74 0.184 0.219137305699482 0.451451920873541 0.5532 0.615 2143865 PK04_097154 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#Cc8ccc(OC)cc8)ccc17 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 H17 compound treatment 0.161 0.182 0.43 0.028 0.0369 0.1 -0.019 0.0161373056994819 0.0332449905437158 0.3252 0.7364 2141142 PK04_097155 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)O)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 H18 compound treatment 0.839 0.86 2.02 -0.156 -0.147 -0.4 -0.273 -0.237862694300518 -0.490028705533996 0.652 0.3074 2143925 PK04_097156 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CCNC(=O)N)ccc17 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 H19 mock treatment -0.333 -0.312 -0.73 0.069 0.0779 0.21 -0.024 0.0111373056994819 0.0229443272350994 -0.2867 -0.3749 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 H20 mock treatment 0.0 0.0211 0.05 -0.176 -0.167 -0.46 0.133 0.168137305699482 0.346385155125654 -0.0364 -0.063 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 H21 compound treatment 0.211 0.232 0.55 -0.081 -0.0721 -0.2 0.05 0.0851373056994819 0.175394144202622 0.3022 0.4981 2141168 PK04_097157 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(OCCO)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCN(CC8)c9ncccn9)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 H22 compound treatment 0.043 0.0641 0.15 -0.108 -0.0991 -0.27 -0.158 -0.122862694300518 -0.253113449435819 -0.2162 -0.539 2143057 PK04_097158 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CCC(C(=O)OC)C(=O)OC)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 H23 compound treatment -0.222 -0.201 -0.47 -0.152 -0.143 -0.39 -0.278 -0.242862694300518 -0.500329368842612 -0.7886 -0.9951 2141804 PK04_097159 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N)c2c1)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 H24 compound treatment 0.455 0.476 1.12 0.233 0.242 0.66 0.133 0.168137305699482 0.346385155125654 1.2305 0.913 2142649 PK04_097160 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCNC(=O)N)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 I01 compound treatment -0.103 -0.0819 -0.19 0.125 0.134 0.37 0.074 0.109137305699482 0.22483732808398 0.2311 0.4892 2141890 PK04_097161 O[C@@H](CNC(=O)[C@H]1[C@H]2N([C@@H](c3ccc(O)cc3)[C@]14C(=O)Nc5ccccc54)[C@@H]([C@@H](OC2=O)c6ccccc6)c7ccccc7)c8ccccc8 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 I02 compound treatment -0.25 -0.229 -0.54 0.188 0.197 0.54 0.179 0.214137305699482 0.441151257564924 0.2563 0.2907 2141465 PK04_097162 Oc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)N4CCN(CC4)c5ncccn5)[C@@]26C(=O)Nc7ccc(C#CC8(O)CCCCCC8)cc76)C(=O)O[C@H]([C@H]3c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 I03 compound treatment 0.408 0.429 1.01 0.375 0.384 1.05 -0.018 0.0171373056994819 0.0353051232054391 1.2123 0.83 2141772 PK04_097163 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccc(O)cc6)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)Nc9nc%10ccccc%10s9)c3c2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 I04 compound treatment 0.037 0.0581 0.14 0.097 0.106 0.29 0.845 0.880137305699482 1.81319961027262 1.2939 0.7026 2141343 PK04_097164 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccccc5OCCO)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)Nc8nc9ccccc9s8)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 I05 mock treatment 0.133 0.154 0.36 0.25 0.259 0.71 -0.184 -0.148862694300518 -0.306676898640624 0.4431 0.5179 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 I06 mock treatment 0.176 0.197 0.46 0.0 0.00894 0.02 -0.174 -0.138862694300518 -0.286075572023392 0.1167 0.2141 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 I07 compound treatment 0.353 0.374 0.88 -0.08 -0.0711 -0.2 0.0 0.0351373056994819 0.072387511116458 0.4372 0.4834 2141794 PK04_097165 OCCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)Nc8nc9ccccc9s8)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 I08 compound treatment 1.05 1.07 2.46 1.091 1.1 2.9 0.364 0.399137305699482 0.82227579998373 3.5675 0.9175 2141922 PK04_097166 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)N4CCCCCCC4)[C@]25C(=O)Nc6ccccc65)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 I09 compound treatment 0.053 0.0741 0.17 0.0 0.00894 0.02 0.211 0.246137305699482 0.507075502740069 0.4076 0.7594 2141780 PK04_097167 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NC[C@H](O)c8ccccc8)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 I10 compound treatment 0.067 0.0881 0.21 -0.185 -0.176 -0.48 0.111 0.146137305699482 0.301062236567742 0.0142 0.0234 2141799 PK04_097168 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NCC=C)c2c1)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 I11 compound treatment 0.286 0.307 0.72 -0.143 -0.134 -0.37 0.0 0.0351373056994819 0.072387511116458 0.2462 0.3024 2141177 PK04_097169 NC(=O)[C@H]1[C@H]2N([C@@H](c3ccc(OCCO)cc3)[C@]14C(=O)Nc5ccc(C#CCCO)cc54)[C@@H]([C@@H](OC2=O)c6ccccc6)c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 I12 compound treatment -0.2 -0.179 -0.42 0.227 0.236 0.65 0.1 0.135137305699482 0.278400777288785 0.2921 0.3555 2141747 PK04_097170 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)NC[C@H](O)c4ccccc4)[C@]25C(=O)Nc6ccc(C#CC7=CCCCC7)cc65)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 I13 compound treatment -0.111 -0.0899 -0.21 -0.125 -0.116 -0.32 -0.129 -0.0938626943005181 -0.193369602245844 -0.4178 -0.9746 2141423 PK04_097171 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccc(O)cc6)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N9CCc%10cc(OC)c(OC)cc%10C9)c3c2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 I14 compound treatment -0.281 -0.26 -0.61 -0.024 -0.0151 -0.04 -0.029 0.0061373056994819 0.0126436639264831 -0.3696 -0.603 2141775 PK04_097172 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccc(O)cc6)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N9CCc%10cc(OC)c(OC)cc%10C9)c3c2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 I15 compound treatment -0.025 -0.00388 -0.01 0.444 0.453 1.24 -0.274 -0.238862694300518 -0.492088838195719 0.4292 0.3207 2141538 PK04_097173 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(OCCO)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NC[C@H](O)c8ccccc8)c2c1)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 I16 compound treatment 1.214 1.24 2.64 0.0 0.00894 0.02 -0.018 0.0171373056994819 0.0353051232054391 1.5564 0.5904 2065871 PK04_097174 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)O)[C@]24C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 I17 compound treatment -0.244 -0.223 -0.52 -0.048 -0.0391 -0.11 -0.154 -0.118862694300518 -0.244872918788926 -0.5061 -0.8598 2141729 PK04_097175 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)N4CCN(CC4)c5ncccn5)[C@]26C(=O)Nc7ccc(C#CC8(O)CCCCCC8)cc76)C(=O)O[C@@H]([C@@H]3c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 I18 compound treatment -0.269 -0.248 -0.58 0.15 0.159 0.44 0.036 0.0711373056994819 0.146552286938496 1.0E-4 1.0E-4 2141892 PK04_097176 NC(=O)[C@H]1[C@H]2N([C@@H](c3ccc(O)cc3)[C@]14C(=O)Nc5ccccc54)[C@@H]([C@@H](OC2=O)c6ccccc6)c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 I19 compound treatment -0.187 -0.166 -0.39 0.238 0.247 0.68 -0.071 -0.0358626943005181 -0.0738819078658945 0.1238 0.1575 2141687 PK04_097177 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccccc6OCCO)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N9CCc%10cc(OC)c(OC)cc%10C9)c3c2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 I20 compound treatment 12.579 12.6 4.79 6.773 6.78 5.12 2.972 3.00713730569948 3.22217489600632 7.586 0.9825 2141680 PK04_097178 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccccc6OCCO)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N9CCCCCCC9)c3c2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 I21 mock treatment 0.0 0.0211 0.05 0.05 0.0589 0.16 0.273 0.308137305699482 0.634803727766912 0.4887 0.7438 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 I22 mock treatment 0.0 0.0211 0.05 -0.065 -0.0561 -0.15 0.051 0.0861373056994819 0.177454276864345 0.0422 0.1757 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 I23 compound treatment -0.062 -0.0409 -0.1 -0.13 -0.121 -0.33 -0.242 -0.206862694300518 -0.426164593020574 -0.4936 -0.899 2141841 PK04_097179 COc1cc2CCN(Cc2cc1OC)C(=O)[C@@H]3[C@@H]4N([C@H](c5ccc(O)cc5)[C@@]36C(=O)Nc7ccc(C#CC8=CCCCC8)cc76)[C@H]([C@H](OC4=O)c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 I24 compound treatment 0.667 0.688 1.62 0.174 0.183 0.5 0.105 0.140137305699482 0.288701440597402 1.3915 0.8093 2141766 PK04_097180 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccc(O)cc6)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)NCC=C)c3c2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 J01 compound treatment 0.048 0.0691 0.16 0.0 0.00894 0.02 -0.143 -0.107862694300518 -0.22221145950997 -0.0202 -0.0732 2141705 PK04_097181 NC(=O)[C@@H]1[C@@H]2N([C@H](c3ccccc3OCCO)[C@@]14C(=O)Nc5ccc(C#CCCO)cc54)[C@H]([C@H](OC2=O)c6ccccc6)c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 J02 compound treatment 0.083 0.104 0.24 0.125 0.134 0.37 0.172 0.207137305699482 0.426730328932861 0.6003 0.9769 2143397 PK04_097182 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CC9(O)CCCCCC9)ccc18 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 J03 compound treatment 0.5 0.521 1.23 0.316 0.325 0.89 -0.22 -0.184862694300518 -0.380841674462662 1.0034 0.6417 2141179 PK04_097183 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)N4CCN(CC4)c5ncccn5)[C@@]26C(=O)Nc7ccc(C#CCCO)cc76)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 J04 compound treatment 0.042 0.0631 0.15 -0.038 -0.0291 -0.08 0.8 0.835137305699482 1.72049364049508 1.033 0.5975 2144337 PK04_097184 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CCC(C(=O)OC)C(=O)OC)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 J05 mock treatment -0.111 -0.0899 -0.21 0.238 0.247 0.68 0.226 0.261137305699482 0.537977492665918 0.5803 0.651 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 J06 mock treatment -0.077 -0.0559 -0.13 0.318 0.327 0.9 0.241 0.276137305699482 0.568879482591767 0.7712 0.7198 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 J07 compound treatment 0.071 0.0921 0.22 0.217 0.226 0.62 -0.042 -0.00686269430051811 -0.0141380606759195 0.4754 0.7228 2141805 PK04_097185 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)Nc8nc9ccccc9s8)c2c1)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 J08 compound treatment -0.25 -0.229 -0.54 0.071 0.0799 0.22 -0.045 -0.0098626943005181 -0.0203184586610893 -0.1958 -0.3365 2143365 PK04_097186 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CCC(C(=O)OC)C(=O)OC)ccc17 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 J09 compound treatment 0.333 0.354 0.83 0.056 0.0649 0.18 -0.091 -0.0558626943005181 -0.11508456110036 0.5175 0.602 2141901 PK04_097187 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)NC[C@H](O)c4ccccc4)[C@]25C(=O)Nc6ccccc65)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 J10 compound treatment 0.0 0.0211 0.05 0.103 0.112 0.31 0.438 0.473137305699482 0.974725616951252 0.769 0.7515 2144881 PK04_097188 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8ccccc18 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 J11 compound treatment 0.294 0.315 0.74 0.125 0.134 0.37 0.0 0.0351373056994819 0.072387511116458 0.6823 0.8212 2141717 PK04_097189 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccccc5OCCO)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)Nc8nc9ccccc9s8)c2c1)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 J12 compound treatment 0.0 0.0211 0.05 0.229 0.238 0.65 0.19 0.225137305699482 0.46381271684388 0.6739 0.8391 2143405 PK04_097190 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CC8(O)CCCCCC8)ccc17 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 J13 compound treatment 0.04 0.0611 0.14 0.063 0.0719 0.2 0.143 0.178137305699482 0.366986481742886 0.409 0.9276 2141188 PK04_097191 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(OCCO)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N)c2c1)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 J14 compound treatment -0.19 -0.169 -0.4 0.25 0.259 0.71 -0.038 -0.0028626943005181 -0.00589753002902641 0.178 0.2184 2142929 PK04_097192 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 J15 compound treatment -0.053 -0.0319 -0.08 0.2 0.209 0.57 -0.149 -0.113862694300518 -0.23457225548031 0.1527 0.2445 2141365 PK04_097193 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccccc5OCCO)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)Nc8nc9ccccc9s8)c2c1)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 J16 compound treatment 0.095 0.116 0.27 0.269 0.278 0.76 -0.299 -0.263862694300518 -0.543592154738801 0.2848 0.2917 2144325 PK04_097194 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CCC(C(=O)OC)C(=O)OC)ccc17 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 J17 compound treatment -0.184 -0.163 -0.38 0.19 0.199 0.55 -0.1 -0.0648626943005181 -0.133625755055869 0.0172 0.0253 2141221 PK04_097195 NC(=O)[C@H]1[C@H]2N([C@@H](c3ccc(OCCO)cc3)[C@]14C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)[C@@H]([C@@H](OC2=O)c7ccccc7)c8ccccc8 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 J18 compound treatment -0.214 -0.193 -0.45 -0.043 -0.0341 -0.09 -0.235 -0.199862694300518 -0.411743664388511 -0.5537 -0.8934 2143377 PK04_097196 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CCC(C(=O)OC)C(=O)OC)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 J19 compound treatment 0.0 0.0211 0.05 0.0 0.00894 0.02 -0.154 -0.118862694300518 -0.244872918788926 -0.0985 -0.3924 2141815 PK04_097197 NC(=O)[C@@H]1[C@@H]2N([C@H](c3ccc(O)cc3)[C@@]14C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)[C@H]([C@H](OC2=O)c7ccccc7)c8ccccc8 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 J20 compound treatment 0.188 0.209 0.49 0.0 0.00894 0.02 0.0 0.0351373056994819 0.072387511116458 0.34 0.683 2142585 PK04_097198 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#Cc8ccc(OC)cc8)ccc17 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 J21 mock treatment -0.059 -0.0379 -0.09 0.114 0.123 0.34 -0.1 -0.0648626943005181 -0.133625755055869 0.0664 0.1776 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 J22 mock treatment 0.143 0.164 0.39 -0.136 -0.127 -0.35 0.118 0.153137305699482 0.315483165199804 0.2035 0.3343 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 J23 compound treatment 0.118 0.139 0.33 -0.033 -0.0241 -0.07 0.056 0.0911373056994819 0.187754940172961 0.2592 0.6766 2141186 PK04_097199 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(OCCO)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NC[C@H](O)c8ccccc8)c2c1)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 J24 compound treatment 0.2 0.221 0.52 -0.118 -0.109 -0.3 0.25 0.285137305699482 0.587420676547277 0.4665 0.5554 2144237 PK04_097200 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCNC(=O)N)ccc18 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 K01 compound treatment 0.182 0.203 0.48 -0.182 -0.173 -0.48 1.04 1.07513730569948 2.17323234546264 1.2561 0.552 2141164 PK04_097201 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(OCCO)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NC[C@H](O)c8ccccc8)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 K02 compound treatment -0.115 -0.0939 -0.22 -0.047 -0.0381 -0.1 0.0 0.0351373056994819 0.072387511116458 -0.1461 -0.5732 2141443 PK04_097202 OCCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCN(CC8)c9ncccn9)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 K03 compound treatment -0.095 -0.0739 -0.17 0.769 0.778 2.14 -0.155 -0.119862694300518 -0.24693305145065 0.9912 0.4592 2141548 PK04_097203 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)N4CCCCCCC4)[C@]25C(=O)Nc6ccc(C#CC7(O)CCCCCC7)cc65)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 K04 compound treatment -0.231 -0.21 -0.49 -0.026 -0.0171 -0.05 -0.283 -0.247862694300518 -0.510630032151229 -0.6069 -0.8526 2141351 PK04_097204 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)NC[C@H](O)c4ccccc4)[C@@]25C(=O)Nc6ccc(C#CCCO)cc65)C(=O)O[C@H]([C@H]3c7ccccc7)c8ccccc8 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 K05 compound treatment -0.077 -0.0559 -0.13 0.519 0.528 1.45 0.115 0.150137305699482 0.309302767214635 0.9402 0.6314 2141786 PK04_097205 COc1cc2CCN(Cc2cc1OC)C(=O)[C@@H]3[C@@H]4N([C@H](c5ccc(O)cc5)[C@@]36C(=O)Nc7ccc(C#CCNC(=O)N)cc76)[C@H]([C@H](OC4=O)c8ccccc8)c9ccccc9 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 K06 compound treatment 1.577 1.6 2.95 2.267 2.28 3.92 1.973 2.00813730569948 2.83349256126921 5.6002 0.9889 2141746 PK04_097206 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)N4CCCCCCC4)[C@]25C(=O)Nc6ccc(C#CC7=CCCCC7)cc65)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 K07 mock treatment -0.136 -0.115 -0.27 0.296 0.305 0.84 0.081 0.116137305699482 0.239258256716043 0.4659 0.5106 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 K08 mock treatment -0.176 -0.155 -0.36 -0.103 -0.0941 -0.26 0.143 0.178137305699482 0.366986481742886 -0.1477 -0.2555 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 K09 compound treatment 1.688 1.71 3.03 1.0 1.01 2.77 1.4 1.43513730569948 2.48317588493906 4.7842 0.9967 2141350 PK04_097207 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)N4CCCCCCC4)[C@@]25C(=O)Nc6ccc(C#CCCO)cc65)C(=O)O[C@H]([C@H]3c7ccccc7)c8ccccc8 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 K10 compound treatment 0.067 0.0881 0.21 0.2 0.209 0.57 0.13 0.165137305699482 0.340204757140484 0.6476 0.9267 2141331 PK04_097208 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccccc6OCCO)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N)c3c2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 K11 compound treatment 0.333 0.354 0.83 0.0 0.00894 0.02 0.5 0.535137305699482 1.1024538419781 1.1317 0.8188 2141806 PK04_097209 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCN(CC8)c9ncccn9)c2c1)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 K12 compound treatment 0.25 0.271 0.64 0.0 0.00894 0.02 0.417 0.452137305699482 0.931462831055063 0.9202 0.8149 2141720 PK04_097210 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccccc5OCCO)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCc9cc(OC)c(OC)cc9C8)c2c1)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 K13 compound treatment -0.286 -0.265 -0.62 -0.091 -0.0821 -0.23 0.077 0.112137305699482 0.23101772606915 -0.3566 -0.5081 2141904 PK04_097211 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)Nc4nc5ccccc5s4)[C@]26C(=O)Nc7ccccc76)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 K14 compound treatment -0.333 -0.312 -0.73 0.3 0.309 0.85 0.208 0.243137305699482 0.500895104754899 0.3557 0.2895 2141222 PK04_097212 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)Nc4nc5ccccc5s4)[C@@]26C(=O)Nc7ccc(C#CC8=CCCCC8)cc76)C(=O)O[C@H]([C@H]3c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 K15 mock treatment -0.24 -0.219 -0.51 -0.167 -0.158 -0.43 0.019 0.0541373056994819 0.1115300316892 -0.4836 -0.7083 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 K16 mock treatment -0.179 -0.158 -0.37 -0.25 -0.241 -0.66 -0.409 -0.373862694300518 -0.770206747528361 -1.0415 -0.9629 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 K17 compound treatment 0.125 0.146 0.34 0.143 0.152 0.42 0.034 0.0691373056994819 0.142432021615049 0.5217 0.9329 2141773 PK04_097213 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccc(O)cc6)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N9CCN(CC9)c%10ncccn%10)c3c2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 K18 compound treatment -0.062 -0.0409 -0.1 0.059 0.0679 0.19 0.265 0.300137305699482 0.618322666473126 0.4092 0.6267 2141524 PK04_097214 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)NCC=C)[C@]24C(=O)Nc5ccc(C#CCCO)cc54)C(=O)O[C@@H]([C@@H]3c6ccccc6)c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 K19 compound treatment 2.667 2.69 3.55 0.5 0.509 1.4 1.282 1.31713730569948 2.39144127470077 4.2367 0.9411 2141218 PK04_097215 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)N4CCCCCCC4)[C@@]25C(=O)Nc6ccc(C#CC7=CCCCC7)cc65)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 K20 compound treatment 0.167 0.188 0.44 0.5 0.509 1.4 -0.095 -0.0598626943005181 -0.123325091747253 0.9917 0.6737 2141861 PK04_097216 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)N4CCN(CC4)c5ncccn5)[C@@]26C(=O)Nc7ccccc76)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 K21 compound treatment 0.25 0.271 0.64 -0.071 -0.0621 -0.17 0.1 0.135137305699482 0.278400777288785 0.4305 0.6009 2141117 PK04_097217 OCCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)O)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 K22 compound treatment 0.125 0.146 0.34 0.069 0.0779 0.21 0.435 0.470137305699482 0.968545218966082 0.8813 0.8395 2141354 PK04_097218 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)Nc4nc5ccccc5s4)[C@@]26C(=O)Nc7ccc(C#CCCO)cc76)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 K23 mock treatment -0.062 -0.0409 -0.1 -0.444 -0.435 -1.2 -0.125 -0.0898626943005181 -0.185129071598951 -0.8526 -0.7026 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 K24 mock treatment 0.211 0.232 0.55 0.432 0.441 1.21 0.261 0.296137305699482 0.610082135826233 1.367 0.9348 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 L01 compound treatment 0.087 0.108 0.25 0.292 0.301 0.83 0.107 0.142137305699482 0.292821705920848 0.7933 0.8686 2141684 PK04_097219 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccccc6OCCO)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)Nc9nc%10ccccc%10s9)c3c2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 L02 compound treatment -0.04 -0.0189 -0.04 -0.088 -0.0791 -0.22 -0.275 -0.239862694300518 -0.494148970857443 -0.4364 -0.8057 2143489 PK04_097220 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CC%10=CCCCC%10)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 L03 compound treatment 0.047 0.0681 0.16 0.133 0.142 0.39 0.114 0.149137305699482 0.307242634552911 0.4951 0.9489 2141375 PK04_097221 NC(=O)[C@H]1[C@H]2N([C@@H](c3ccccc3OCCO)[C@]14C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)[C@@H]([C@@H](OC2=O)c7ccccc7)c8ccccc8 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 L04 compound treatment 0.03 0.0511 0.12 0.611 0.62 1.7 -0.067 -0.0318626943005181 -0.0656413772190014 1.015 0.5939 2143313 PK04_097222 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CCCO)ccc18 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 L05 compound treatment 0.118 0.139 0.33 0.333 0.342 0.94 -0.015 0.0201373056994819 0.0414855211906089 0.7554 0.7585 2141889 PK04_097223 Oc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)N4CCCCCCC4)[C@@]25C(=O)Nc6ccccc65)C(=O)O[C@H]([C@H]3c7ccccc7)c8ccccc8 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 L06 compound treatment 1.0 1.02 2.4 -0.204 -0.195 -0.54 0.083 0.118137305699482 0.24337852203949 1.218 0.4925 2144793 PK04_097224 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7ccccc17 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 L07 mock treatment -0.2 -0.179 -0.42 -0.2 -0.191 -0.52 0.522 0.557137305699482 1.14777676053601 0.1166 0.0877 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 L08 mock treatment 0.292 0.313 0.74 -0.031 -0.0221 -0.06 -0.214 -0.178862694300518 -0.368480878492323 0.1775 0.215 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 L09 compound treatment -0.15 -0.129 -0.3 0.273 0.282 0.77 -0.116 -0.0808626943005181 -0.166587877643442 0.176 0.2075 2141438 PK04_097225 OCCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCCCCCC8)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 L10 compound treatment -0.136 -0.115 -0.27 0.171 0.18 0.49 -0.412 -0.376862694300518 -0.776387145513531 -0.3188 -0.3323 2142993 PK04_097226 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CCCO)ccc18 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 L11 compound treatment 0.2 0.221 0.52 -0.028 -0.0191 -0.05 -0.175 -0.139862694300518 -0.288135704685115 0.1037 0.1738 2141185 PK04_097227 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(OCCO)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCCCCCC8)c2c1)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 L12 compound treatment 0.172 0.193 0.45 0.419 0.428 1.18 0.655 0.690137305699482 1.4217744045452 1.762 0.9273 2144653 PK04_097228 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7ccccc17 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 L13 compound treatment -0.08 -0.0589 -0.14 0.304 0.313 0.86 0.192 0.227137305699482 0.467932982167327 0.6866 0.6945 2141893 PK04_097229 Oc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)Nc4nc5ccccc5s4)[C@@]26C(=O)Nc7ccccc76)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 L14 compound treatment -0.231 -0.21 -0.49 -0.097 -0.0881 -0.24 -0.025 0.0101373056994819 0.0208841945733762 -0.4127 -0.75 2143417 PK04_097230 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CC%10(O)CCCCCC%10)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 L15 mock treatment 0.0 0.0211 0.05 0.037 0.0459 0.13 -0.429 -0.393862694300518 -0.811409400762827 -0.3669 -0.446 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 L16 mock treatment 0.208 0.229 0.54 -0.108 -0.0991 -0.27 -0.167 -0.131862694300518 -0.271654643391329 -0.0028 -0.0042 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 L17 compound treatment -0.094 -0.0729 -0.17 0.441 0.45 1.24 -0.235 -0.199862694300518 -0.411743664388511 0.3771 0.2869 2141152 PK04_097231 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccc(OCCO)cc6)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N9CCCCCCC9)c3c2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 L18 compound treatment 0.111 0.132 0.31 0.451 0.46 1.26 -0.26 -0.224862694300518 -0.463246980931593 0.6416 0.4645 2143325 PK04_097232 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CCCO)ccc17 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 L19 compound treatment 0.28 0.301 0.71 -0.091 -0.0821 -0.23 0.048 0.0831373056994819 0.171273878879175 0.3777 0.4951 2141709 PK04_097233 COc1cc2CCN(Cc2cc1OC)C(=O)[C@@H]3[C@@H]4N([C@H](c5ccccc5OCCO)[C@@]36C(=O)Nc7ccc(C#CCCO)cc76)[C@H]([C@H](OC4=O)c8ccccc8)c9ccccc9 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 L20 compound treatment 0.545 0.566 1.33 0.0 0.00894 0.02 -0.308 -0.272862694300518 -0.562133348694311 0.4585 0.3172 2142773 PK04_097234 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CC%10(O)CCCCCC%10)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 L21 compound treatment 0.19 0.211 0.5 0.545 0.554 1.52 0.028 0.0631373056994819 0.13007122564471 1.2406 0.7723 2141174 PK04_097235 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)N4CCCCCCC4)[C@@]25C(=O)Nc6ccc(C#CCCO)cc65)C(=O)O[C@H]([C@H]3c7ccccc7)c8ccccc8 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 L22 compound treatment 0.25 0.271 0.64 0.387 0.396 1.09 0.316 0.351137305699482 0.723389432221013 1.414 0.9726 2142985 PK04_097236 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CCCO)ccc17 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 L23 mock treatment -0.053 -0.0319 -0.08 0.25 0.259 0.71 0.0 0.0351373056994819 0.072387511116458 0.4093 0.5692 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 L24 mock treatment -0.107 -0.0859 -0.2 0.172 0.181 0.5 0.033 0.0681373056994819 0.140371888953326 0.2514 0.4533 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 M01 compound treatment 0.133 0.154 0.36 0.045 0.0539 0.15 0.167 0.202137305699482 0.416429665624245 0.5353 0.9364 2141838 PK04_097237 Oc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)Nc4nc5ccccc5s4)[C@]26C(=O)Nc7ccc(C#CC8=CCCCC8)cc76)C(=O)O[C@@H]([C@@H]3c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 M02 compound treatment 0.059 0.0801 0.19 0.0 0.00894 0.02 0.593 0.628137305699482 1.29404617951836 0.8701 0.6653 2141189 PK04_097238 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(OCCO)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)Nc8nc9ccccc9s8)c2c1)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 M03 compound treatment 1.195 1.22 2.62 4.111 4.12 4.63 0.429 0.464137305699482 0.956184422995743 4.7388 0.8763 2141724 PK04_097239 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)N4CCCCCCC4)[C@]25C(=O)Nc6ccc(C#CC7(O)CCCCCC7)cc65)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 M04 compound treatment 0.114 0.135 0.32 0.333 0.342 0.94 -0.297 -0.261862694300518 -0.539471889415355 0.4145 0.3671 2141153 PK04_097240 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccc(OCCO)cc6)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)NC[C@H](O)c9ccccc9)c3c2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 M05 compound treatment 1.452 1.47 2.85 -0.261 -0.252 -0.69 -0.16 -0.124862694300518 -0.257233714759266 1.098 0.3727 2141436 PK04_097241 OCCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NCC=C)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 M06 compound treatment -0.3 -0.279 -0.66 -0.136 -0.127 -0.35 0.091 0.126137305699482 0.259859583333276 -0.4303 -0.5466 2141769 PK04_097242 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccc(O)cc6)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)NC[C@H](O)c9ccccc9)c3c2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 M07 compound treatment 0.0 0.0211 0.05 0.05 0.0589 0.16 -0.12 -0.0848626943005181 -0.174828408290335 0.0213 0.0873 2141771 PK04_097243 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccc(O)cc6)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N)c3c2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 M08 compound treatment 0.188 0.209 0.49 0.348 0.357 0.98 0.7 0.735137305699482 1.51448037432275 1.7247 0.9222 2141480 PK04_097244 Oc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)NCC=C)[C@@]24C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)C(=O)O[C@H]([C@H]3c7ccccc7)c8ccccc8 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 M09 mock treatment 0.188 0.209 0.49 0.167 0.176 0.48 0.107 0.142137305699482 0.292821705920848 0.7322 0.9772 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 M10 mock treatment 0.0 0.0211 0.05 -0.08 -0.0711 -0.2 -0.071 -0.0358626943005181 -0.0738819078658945 -0.1267 -0.5904 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 M11 compound treatment -0.062 -0.0409 -0.1 0.083 0.0919 0.25 -0.2 -0.164862694300518 -0.339639021228197 -0.1058 -0.2436 2141571 PK04_097245 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)NC[C@H](O)c4ccccc4)[C@]25C(=O)Nc6ccc(C#CC7=CCCCC7)cc65)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 M12 compound treatment 0.278 0.299 0.7 0.75 0.759 2.09 0.19 0.225137305699482 0.46381271684388 1.878 0.835 2141879 PK04_097246 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)NC[C@H](O)c4ccccc4)[C@@]25C(=O)Nc6ccccc65)C(=O)O[C@H]([C@H]3c7ccccc7)c8ccccc8 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 M13 mock treatment 0.148 0.169 0.4 0.059 0.0679 0.19 0.105 0.140137305699482 0.288701440597402 0.5042 0.9588 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 M14 mock treatment -0.143 -0.122 -0.29 0.176 0.185 0.51 -0.103 -0.0678626943005181 -0.139806153041039 0.0471 0.0786 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 M15 compound treatment -0.184 -0.163 -0.38 0.421 0.43 1.18 0.2 0.235137305699482 0.484414043461113 0.7405 0.5555 2141832 PK04_097247 Oc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)NCC=C)[C@]24C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 M16 compound treatment 0.163 0.184 0.43 -0.19 -0.181 -0.5 0.412 0.447137305699482 0.921162167746447 0.4947 0.4366 2141542 PK04_097248 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(OCCO)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCN(CC8)c9ncccn9)c2c1)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 M17 compound treatment -0.074 -0.0529 -0.12 0.0 0.00894 0.02 -0.238 -0.202862694300518 -0.417924062373681 -0.2989 -0.6844 2141399 PK04_097249 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)N4CCN(CC4)c5ncccn5)[C@@]26C(=O)Nc7ccc(C#CC8=CCCCC8)cc76)C(=O)O[C@H]([C@H]3c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 M18 compound treatment 0.026 0.0471 0.11 0.5 0.509 1.4 -0.04 -0.0048626943005181 -0.010017795352473 0.8656 0.617 2141903 PK04_097250 NC(=O)[C@@H]1[C@@H]2N([C@H](c3ccc(OCCO)cc3)[C@@]14C(=O)Nc5ccccc54)[C@H]([C@H](OC2=O)c6ccccc6)c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 M19 compound treatment 0.063 0.0841 0.2 0.333 0.342 0.94 -0.192 -0.156862694300518 -0.323157959934411 0.4701 0.4641 2141716 PK04_097251 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccccc5OCCO)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N)c2c1)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 M20 compound treatment 0.476 0.497 1.17 0.542 0.551 1.51 0.62 0.655137305699482 1.34966976138489 2.3284 0.9946 2141203 PK04_097252 COc1cc2CCN(Cc2cc1OC)C(=O)[C@H]3[C@H]4N([C@@H](c5ccc(OCCO)cc5)[C@]36C(=O)Nc7ccc(C#CC8(O)CCCCCC8)cc76)[C@@H]([C@@H](OC4=O)c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 M21 compound treatment 0.0 0.0211 0.05 0.5 0.509 1.4 -0.133 -0.0978626943005181 -0.201610132892737 0.7197 0.509 2141110 PK04_097253 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccccc5OCCO)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)O)c2c1)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 M22 compound treatment 0.143 0.164 0.39 0.32 0.329 0.9 0.113 0.148137305699482 0.305182501891188 0.9209 0.8949 2141731 PK04_097254 COc1cc2CCN(Cc2cc1OC)C(=O)[C@@H]3[C@@H]4N([C@H](c5ccccc5OCCO)[C@@]36C(=O)Nc7ccc(C#CC8(O)CCCCCC8)cc76)[C@H]([C@H](OC4=O)c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 M23 compound treatment -0.067 -0.0459 -0.11 0.0 0.00894 0.02 -0.083 -0.0478626943005181 -0.0986034998065738 -0.1051 -0.7087 2141095 PK04_097255 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)O)[C@@]24C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)C(=O)O[C@H]([C@H]3c7ccccc7)c8ccccc8 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 M24 compound treatment 0.0 0.0211 0.05 0.0 0.00894 0.02 -0.05 -0.0148626943005181 -0.0306191219697057 0.0252 0.3979 2141894 PK04_097256 Oc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)N4CCN(CC4)c5ncccn5)[C@@]26C(=O)Nc7ccccc76)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 N01 compound treatment -0.091 -0.0699 -0.16 0.067 0.0759 0.21 0.138 0.173137305699482 0.35668581843427 0.2315 0.5205 2141340 PK04_097257 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccccc5OCCO)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NC[C@H](O)c8ccccc8)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 N02 compound treatment 0.176 0.197 0.46 -0.118 -0.109 -0.3 -0.04 -0.0048626943005181 -0.010017795352473 0.0889 0.1611 2142089 PK04_097258 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCC(C(=O)OC)C(=O)OC)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 N03 compound treatment 0.647 0.668 1.57 0.222 0.231 0.63 0.028 0.0631373056994819 0.13007122564471 1.3489 0.7935 2141511 PK04_097259 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccc(OCCO)cc6)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N9CCc%10cc(OC)c(OC)cc%10C9)c3c2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 N04 compound treatment 0.2 0.221 0.52 0.0 0.00894 0.02 0.06 0.0951373056994819 0.195995470819854 0.4277 0.7686 2144305 PK04_097260 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CCC(C(=O)OC)C(=O)OC)ccc17 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 N05 compound treatment 0.018 0.0391 0.09 0.476 0.485 1.33 0.077 0.112137305699482 0.23101772606915 0.9558 0.7051 2141839 PK04_097261 Oc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)N4CCN(CC4)c5ncccn5)[C@]26C(=O)Nc7ccc(C#CC8=CCCCC8)cc76)C(=O)O[C@@H]([C@@H]3c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 N06 compound treatment 0.0 0.0211 0.05 0.08 0.0889 0.24 -0.12 -0.0848626943005181 -0.174828408290335 0.0688 0.226 2142057 PK04_097262 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CCCO)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 N07 compound treatment 0.538 0.559 1.32 0.045 0.0539 0.15 0.829 0.864137305699482 1.78023748768505 1.8728 0.8442 2141431 PK04_097263 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)Nc8nc9ccccc9s8)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 N08 compound treatment -0.353 -0.332 -0.78 0.045 0.0539 0.15 -0.062 -0.0268626943005181 -0.055340713910385 -0.3971 -0.4985 2144369 PK04_097264 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CC%10(O)CCCCCC%10)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 N09 mock treatment 0.167 0.188 0.44 -0.071 -0.0621 -0.17 0.1 0.135137305699482 0.278400777288785 0.3178 0.5779 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 N10 mock treatment 0.0 0.0211 0.05 -0.042 -0.0331 -0.09 0.059 0.0941373056994819 0.193935338158131 0.0882 0.4012 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 N11 compound treatment 1.611 1.63 2.98 0.174 0.183 0.5 0.091 0.126137305699482 0.259859583333276 2.1583 0.7125 2141527 PK04_097265 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)NC[C@H](O)c4ccccc4)[C@]25C(=O)Nc6ccc(C#CCCO)cc65)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 N12 compound treatment -0.115 -0.0939 -0.22 0.462 0.471 1.29 0.409 0.444137305699482 0.914981769761277 1.1479 0.7173 2144009 PK04_097266 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCC(C(=O)OC)C(=O)OC)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 N13 mock treatment -0.125 -0.104 -0.24 -0.125 -0.116 -0.32 0.8 0.835137305699482 1.72049364049508 0.6681 0.3782 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 N14 mock treatment -0.105 -0.0839 -0.2 -0.278 -0.269 -0.74 0.105 0.140137305699482 0.288701440597402 -0.3741 -0.4574 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 N15 compound treatment 0.0 0.0211 0.05 0.102 0.111 0.3 -0.05 -0.0148626943005181 -0.0306191219697057 0.187 0.6025 2141907 PK04_097267 COc1cc2CCN(Cc2cc1OC)C(=O)[C@@H]3[C@@H]4N([C@H](c5ccc(OCCO)cc5)[C@@]36C(=O)Nc7ccccc76)[C@H]([C@H](OC4=O)c8ccccc8)c9ccccc9 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 N16 compound treatment 0.368 0.389 0.92 0.0 0.00894 0.02 -0.242 -0.206862694300518 -0.426164593020574 0.2966 0.2937 2143157 PK04_097268 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CC9=CCCCC9)ccc18 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 N17 compound treatment -0.237 -0.216 -0.51 0.13 0.139 0.38 0.241 0.276137305699482 0.568879482591767 0.2557 0.2998 2141544 PK04_097269 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(OCCO)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCc9cc(OC)c(OC)cc9C8)c2c1)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 N18 compound treatment 0.056 0.0771 0.18 -0.038 -0.0291 -0.08 -0.2 -0.164862694300518 -0.339639021228197 -0.1374 -0.3495 2144297 PK04_097270 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CCCO)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 N19 compound treatment 0.0 0.0211 0.05 0.08 0.0889 0.24 -0.135 -0.0998626943005181 -0.205730398216184 0.051 0.1578 2141483 PK04_097271 O[C@@H](CNC(=O)[C@H]1[C@H]2N([C@@H](c3ccc(O)cc3)[C@]14C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)[C@@H]([C@@H](OC2=O)c7ccccc7)c8ccccc8)c9ccccc9 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 N20 compound treatment 0.0 0.0211 0.05 0.0 0.00894 0.02 -0.289 -0.253862694300518 -0.522990828121568 -0.2591 -0.4926 2142217 PK04_097272 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CC%10=CCCCC%10)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 N21 compound treatment -0.444 -0.423 -0.99 -0.192 -0.183 -0.5 -0.412 -0.376862694300518 -0.776387145513531 -1.313 -0.9665 2141887 PK04_097273 Oc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)NCC=C)[C@@]24C(=O)Nc5ccccc54)C(=O)O[C@H]([C@H]3c6ccccc6)c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 N22 compound treatment -0.2 -0.179 -0.42 -0.08 -0.0711 -0.2 -0.235 -0.199862694300518 -0.411743664388511 -0.5934 -0.9567 2143065 PK04_097274 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CC8(O)CCCCCC8)ccc17 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 N23 compound treatment 0.167 0.188 0.44 -0.083 -0.0741 -0.2 0.15 0.185137305699482 0.381407410374949 0.3582 0.579 2141817 PK04_097275 Oc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)N4CCN(CC4)c5ncccn5)[C@]26C(=O)Nc7ccc(C#CC8(O)CCCCCC8)cc76)C(=O)O[C@@H]([C@@H]3c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 N24 compound treatment 0.429 0.45 1.06 -0.162 -0.153 -0.42 0.179 0.214137305699482 0.441151257564924 0.6232 0.5101 2144333 PK04_097276 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCC(C(=O)OC)C(=O)OC)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 O01 compound treatment -0.04 -0.0189 -0.04 0.25 0.259 0.71 -0.091 -0.0558626943005181 -0.11508456110036 0.3187 0.4413 2141166 PK04_097277 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(OCCO)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 O02 compound treatment 1.174 1.2 2.6 0.104 0.113 0.31 1.0 1.03513730569948 2.13252017283973 2.9088 0.8623 2141900 PK04_097278 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)N4CCCCCCC4)[C@]25C(=O)Nc6ccccc65)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 O03 compound treatment 0.192 0.213 0.5 0.7 0.709 1.95 0.103 0.138137305699482 0.284581175273955 1.5784 0.777 2141790 PK04_097279 OCCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCCCCCC8)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 O04 compound treatment -0.143 -0.122 -0.29 0.057 0.0659 0.18 0.176 0.211137305699482 0.434970859579754 0.1902 0.3448 2141883 PK04_097280 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)N4CCN(CC4)c5ncccn5)[C@@]26C(=O)Nc7ccccc76)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 O05 compound treatment -0.231 -0.21 -0.49 0.037 0.0459 0.13 -0.18 -0.144862694300518 -0.298436367993731 -0.3845 -0.651 2141427 PK04_097281 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCCCCCC8)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 O06 compound treatment 0.0 0.0211 0.05 0.088 0.0969 0.27 0.286 0.321137305699482 0.661585452369314 0.5644 0.7895 2141093 PK04_097282 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)O)[C@@]24C(=O)Nc5ccc(C#CCCO)cc54)C(=O)O[C@H]([C@H]3c6ccccc6)c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 O07 compound treatment -0.556 -0.535 -1.26 -0.516 -0.507 -1.39 0.571 0.606137305699482 1.24872326096045 -0.8099 -0.3592 2141812 PK04_097283 Oc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)N4CCCCCCC4)[C@]25C(=O)Nc6ccc(C#CC7(O)CCCCCC7)cc65)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 O08 compound treatment 0.053 0.0741 0.17 -0.12 -0.111 -0.31 -0.19 -0.154862694300518 -0.319037694610964 -0.2597 -0.5472 2141430 PK04_097284 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 O09 compound treatment 0.125 0.146 0.34 -0.094 -0.0851 -0.23 -0.15 -0.114862694300518 -0.236632388142033 -0.0731 -0.1528 2141454 PK04_097285 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCN(CC8)c9ncccn9)c2c1)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 O10 compound treatment 0.188 0.209 0.49 0.125 0.134 0.37 0.182 0.217137305699482 0.447331655550094 0.7548 0.9932 2141529 PK04_097286 NC(=O)[C@@H]1[C@@H]2N([C@H](c3ccc(OCCO)cc3)[C@@]14C(=O)Nc5ccc(C#CCCO)cc54)[C@H]([C@H](OC2=O)c6ccccc6)c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 O11 mock treatment 0.0 0.0211 0.05 0.088 0.0969 0.27 0.043 0.0781373056994819 0.160973215570559 0.2754 0.8738 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 O12 mock treatment 0.056 0.0771 0.18 0.267 0.276 0.76 -0.136 -0.100862694300518 -0.207790530877907 0.4225 0.5237 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 O13 compound treatment 0.36 0.381 0.9 0.095 0.104 0.29 0.2 0.235137305699482 0.484414043461113 0.9622 0.9092 2141368 PK04_097287 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccccc5OCCO)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCc9cc(OC)c(OC)cc9C8)c2c1)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 O14 compound treatment -0.111 -0.0899 -0.21 -0.115 -0.106 -0.29 0.348 0.383137305699482 0.789313677396158 0.1654 0.1906 2141362 PK04_097288 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccccc5OCCO)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NC[C@H](O)c8ccccc8)c2c1)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 O15 compound treatment 0.095 0.116 0.27 0.306 0.315 0.87 1.29 1.32513730569948 2.39793235519407 2.0418 0.7964 2141460 PK04_097289 Oc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)N4CCCCCCC4)[C@@]25C(=O)Nc6ccc(C#CC7(O)CCCCCC7)cc65)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 O16 compound treatment 0.12 0.141 0.33 0.0 0.00894 0.02 0.167 0.202137305699482 0.416429665624245 0.4463 0.8371 2141860 PK04_097290 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)Nc4nc5ccccc5s4)[C@@]26C(=O)Nc7ccccc76)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 O17 compound treatment 0.154 0.175 0.41 0.167 0.176 0.48 0.0 0.0351373056994819 0.072387511116458 0.5588 0.874 2141175 PK04_097291 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)NC[C@H](O)c4ccccc4)[C@@]25C(=O)Nc6ccc(C#CCCO)cc65)C(=O)O[C@H]([C@H]3c7ccccc7)c8ccccc8 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 O18 compound treatment -0.036 -0.0149 -0.04 -0.1 -0.0911 -0.25 0.708 0.743137305699482 1.53096143561654 0.7192 0.4635 2141486 PK04_097292 Oc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)Nc4nc5ccccc5s4)[C@@]26C(=O)Nc7ccc(C#CC8=CCCCC8)cc76)C(=O)O[C@H]([C@H]3c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 O19 compound treatment 0.0 0.0211 0.05 0.31 0.319 0.88 -0.357 -0.321862694300518 -0.663079849118751 0.1518 0.138 2141156 PK04_097293 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccc(OCCO)cc6)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)Nc9nc%10ccccc%10s9)c3c2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 O20 compound treatment 0.15 0.171 0.4 -0.069 -0.0601 -0.17 0.136 0.171137305699482 0.352565553110823 0.3407 0.6084 2141685 PK04_097294 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccccc6OCCO)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N9CCN(CC9)c%10ncccn%10)c3c2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 O21 compound treatment 0.188 0.209 0.49 0.096 0.105 0.29 0.348 0.383137305699482 0.789313677396158 0.9062 0.9307 2141094 PK04_097295 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(OCCO)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)O)c2c1)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 O22 compound treatment 0.467 0.488 1.15 0.026 0.0349 0.1 0.286 0.321137305699482 0.661585452369314 1.1004 0.8281 2141379 PK04_097296 COc1cc2CCN(Cc2cc1OC)C(=O)[C@H]3[C@H]4N([C@@H](c5ccccc5OCCO)[C@]36C(=O)Nc7ccc(C#CC8(O)CCCCCC8)cc76)[C@@H]([C@@H](OC4=O)c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 O23 compound treatment 0.188 0.209 0.49 0.333 0.342 0.94 0.04 0.0751373056994819 0.154792817585389 0.9159 0.8545 2141397 PK04_097297 NC(=O)[C@H]1[C@H]2N([C@@H](c3ccccc3OCCO)[C@]14C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)[C@@H]([C@@H](OC2=O)c7ccccc7)c8ccccc8 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 O24 compound treatment 0.222 0.243 0.57 0.647 0.656 1.8 0.037 0.0721373056994819 0.148612419600219 1.4566 0.7679 2065842 PK04_097298 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(OCCO)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)O)c2c1)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 P01 compound treatment -0.13 -0.109 -0.26 0.455 0.464 1.27 0.346 0.381137305699482 0.785193412072711 1.0415 0.6856 2141898 PK04_097299 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)NCC=C)[C@]24C(=O)Nc5ccccc54)C(=O)O[C@@H]([C@@H]3c6ccccc6)c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 P02 compound treatment -0.125 -0.104 -0.24 0.097 0.106 0.29 -0.162 -0.126862694300518 -0.261353980082712 -0.1239 -0.2686 2143305 PK04_097300 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CCCO)ccc17 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 P03 compound treatment -0.133 -0.112 -0.26 0.105 0.114 0.31 0.422 0.457137305699482 0.94176349436368 0.5725 0.5576 2141555 PK04_097301 COc1cc2CCN(Cc2cc1OC)C(=O)[C@@H]3[C@@H]4N([C@H](c5ccc(OCCO)cc5)[C@@]36C(=O)Nc7ccc(C#CC8(O)CCCCCC8)cc76)[C@H]([C@H](OC4=O)c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 P04 compound treatment -0.373 -0.352 -0.83 -0.028 -0.0191 -0.05 -0.278 -0.242862694300518 -0.500329368842612 -0.797 -0.8228 2144945 PK04_097302 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9ccccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 P05 compound treatment -0.258 -0.237 -0.56 0.194 0.203 0.56 -0.273 -0.237862694300518 -0.490028705533996 -0.2827 -0.3046 2141923 PK04_097303 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)NC[C@H](O)c4ccccc4)[C@]25C(=O)Nc6ccccc65)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 P06 compound treatment 0.133 0.154 0.36 0.309 0.318 0.87 0.18 0.215137305699482 0.443211390226647 0.9696 0.9282 2144433 PK04_097304 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CC9=CCCCC9)ccc18 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 P07 compound treatment 0.045 0.0661 0.16 0.36 0.369 1.01 -0.237 -0.201862694300518 -0.415863929711958 0.435 0.393 2141482 PK04_097305 Oc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)N4CCCCCCC4)[C@@]25C(=O)Nc6ccc(C#CC7=CCCCC7)cc65)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 P08 compound treatment 0.1 0.121 0.28 0.367 0.376 1.03 -0.057 -0.0218626943005181 -0.0450400506017686 0.7349 0.6852 2143929 PK04_097306 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCNC(=O)N)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 P09 compound treatment 0.524 0.545 1.28 0.552 0.561 1.54 0.294 0.329137305699482 0.678066513663101 2.0217 0.9552 2141698 PK04_097307 COc1cc2CCN(Cc2cc1OC)C(=O)[C@@H]3[C@@H]4N([C@H](c5ccccc5OCCO)[C@@]36C(=O)Nc7ccc(C#CCNC(=O)N)cc76)[C@H]([C@H](OC4=O)c8ccccc8)c9ccccc9 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 P10 compound treatment 0.292 0.313 0.74 0.167 0.176 0.48 -0.005 0.0301373056994819 0.0620868478078416 0.7402 0.8381 2142653 PK04_097308 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCNC(=O)N)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 P11 mock treatment 0.167 0.188 0.44 0.724 0.733 2.01 -0.143 -0.107862694300518 -0.22221145950997 1.29 0.622 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 P12 mock treatment 0.042 0.0631 0.15 0.074 0.0829 0.23 0.167 0.202137305699482 0.416429665624245 0.4577 0.9203 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 P13 compound treatment 0.08 0.101 0.24 0.5 0.509 1.4 0.406 0.441137305699482 0.908801371776108 1.4694 0.8722 2141449 PK04_097309 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCCCCCC8)c2c1)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 P14 compound treatment 0.15 0.171 0.4 0.226 0.235 0.65 -0.303 -0.267862694300518 -0.551832685385694 0.2865 0.3049 2144933 PK04_097310 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7ccccc17 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 P15 compound treatment 0.704 0.725 1.71 0.263 0.272 0.75 0.0 0.0351373056994819 0.072387511116458 1.4581 0.7823 2141416 PK04_097311 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccc(O)cc6)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N9CCCCCCC9)c3c2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 P16 compound treatment 0.014 0.0351 0.08 0.233 0.242 0.66 0.116 0.151137305699482 0.311362899876358 0.6113 0.8275 2144445 PK04_097312 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CC8=CCCCC8)ccc17 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 P17 compound treatment 0.192 0.213 0.5 -0.029 -0.0201 -0.06 0.214 0.249137305699482 0.513255900725239 0.554 0.7698 2141453 PK04_097313 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)Nc8nc9ccccc9s8)c2c1)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 P18 compound treatment 0.28 0.301 0.71 -0.233 -0.224 -0.62 -0.222 -0.186862694300518 -0.384961939786109 -0.1687 -0.1663 2142745 PK04_097314 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CC8(O)CCCCCC8)ccc17 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 P19 compound treatment 0.429 0.45 1.06 0.481 0.49 1.35 0.452 0.487137305699482 1.00356747421538 1.968 0.9914 2141541 PK04_097315 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(OCCO)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)Nc8nc9ccccc9s8)c2c1)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 P20 compound treatment 0.368 0.389 0.92 0.281 0.29 0.8 0.0 0.0351373056994819 0.072387511116458 1.0303 0.8475 2142193 PK04_097316 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CC9=CCCCC9)ccc18 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 P21 compound treatment -0.13 -0.109 -0.26 0.156 0.165 0.45 0.405 0.440137305699482 0.906741239114384 0.6373 0.6095 2141134 PK04_097317 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccccc5OCCO)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)O)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 P22 compound treatment 0.0 0.0211 0.05 0.133 0.142 0.39 -0.135 -0.0998626943005181 -0.205730398216184 0.1351 0.3044 2142729 PK04_097318 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCC(C(=O)OC)C(=O)OC)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 P23 compound treatment 0.0 0.0211 0.05 0.0 0.00894 0.02 -0.519 -0.483862694300518 -0.996821340317921 -0.5326 -0.5335 2141121 PK04_097319 OC(=O)[C@H]1[C@H]2N([C@@H](c3ccc(O)cc3)[C@]14C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)[C@@H]([C@@H](OC2=O)c7ccccc7)c8ccccc8 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2097 P24 compound treatment 0.19 0.211 0.5 0.148 0.157 0.43 0.4 0.435137305699482 0.896440575805768 1.0533 0.9473 2144273 PK04_097320 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CCCO)ccc18 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 A01 compound treatment 0.0 0.0211 0.05 0.0 0.00894 0.02 0.3 0.335137305699482 0.69042730963344 0.4415 0.6374 2141696 PK04_098001 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccccc5OCCO)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCN(CC8)c9ncccn9)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 A02 compound treatment -0.154 -0.133 -0.31 0.0 0.00894 0.02 -0.038 -0.0028626943005181 -0.00589753002902641 -0.1697 -0.5411 2144133 PK04_098002 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CC%10=CCCCC%10)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 A03 compound treatment 0.474 0.495 1.16 0.35 0.359 0.99 0.139 0.174137305699482 0.358745951095993 1.449 0.9242 2141089 PK04_098003 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)O)[C@]24C(=O)Nc5ccccc54)C(=O)O[C@@H]([C@@H]3c6ccccc6)c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 A04 compound treatment -0.31 -0.289 -0.68 -0.087 -0.0781 -0.21 0.0 0.0351373056994819 0.072387511116458 -0.4744 -0.6623 2142093 PK04_098004 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCC(C(=O)OC)C(=O)OC)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 A05 compound treatment -0.242 -0.221 -0.52 0.048 0.0569 0.16 0.313 0.348137305699482 0.717209034235843 0.2044 0.2273 2141744 PK04_098005 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)NCC=C)[C@]24C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 A06 compound treatment -0.095 -0.0739 -0.17 0.68 0.689 1.89 -0.137 -0.101862694300518 -0.209850663539631 0.8714 0.4556 2143237 PK04_098006 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#Cc9ccc(OC)cc9)ccc18 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 A07 compound treatment 0.111 0.132 0.31 0.0 0.00894 0.02 -0.038 -0.0028626943005181 -0.00589753002902641 0.1902 0.61 2141337 PK04_098007 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccccc5OCCO)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NCC=C)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 A08 compound treatment -0.045 -0.0239 -0.06 0.929 0.938 2.58 0.229 0.264137305699482 0.544157890651088 1.7697 0.6717 2144129 PK04_098008 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CC%10=CCCCC%10)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 A09 compound treatment 0.0 0.0211 0.05 -0.048 -0.0391 -0.11 -0.417 -0.381862694300518 -0.786687808822148 -0.4875 -0.6128 2141791 PK04_098009 OCCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NC[C@H](O)c8ccccc8)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 A10 compound treatment 0.143 0.164 0.39 0.083 0.0919 0.25 0.474 0.509137305699482 1.04889039277329 0.9743 0.8503 2144193 PK04_098010 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#Cc9ccc(OC)cc9)ccc18 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 A11 compound treatment 0.133 0.154 0.36 0.091 0.0999 0.27 0.286 0.321137305699482 0.661585452369314 0.7498 0.934 2141133 PK04_098011 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccccc6OCCO)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)O)c3c2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 A12 compound treatment 0.095 0.116 0.27 0.333 0.342 0.94 0.136 0.171137305699482 0.352565553110823 0.9037 0.8689 2143993 PK04_098012 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CCC(C(=O)OC)C(=O)OC)ccc18 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 A13 mock treatment -0.276 -0.255 -0.6 -0.25 -0.241 -0.66 -0.036 -8.62694300518101E-4 -0.00177726470557985 -0.7296 -0.8166 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 A14 mock treatment -0.367 -0.346 -0.81 -0.312 -0.303 -0.83 -0.483 -0.447862694300518 -0.922656564495884 -1.4832 -0.9985 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 A15 compound treatment 0.324 0.345 0.81 0.35 0.359 0.99 0.379 0.414137305699482 0.853177789909579 1.5307 0.9965 2141695 PK04_098013 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccccc5OCCO)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)Nc8nc9ccccc9s8)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 A16 compound treatment -0.088 -0.0669 -0.16 -0.111 -0.102 -0.28 -0.26 -0.224862694300518 -0.463246980931593 -0.5202 -0.9225 2144913 PK04_098014 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7ccccc17 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 A17 compound treatment -0.411 -0.39 -0.92 -0.45 -0.441 -1.21 -0.409 -0.373862694300518 -0.770206747528361 -1.6739 -0.9824 2141801 PK04_098015 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCCCCCC8)c2c1)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 A18 compound treatment -0.114 -0.0929 -0.22 0.087 0.0959 0.26 0.086 0.121137305699482 0.24955892002466 0.1701 0.4015 2142117 PK04_098016 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CC9(O)CCCCCC9)ccc18 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 A19 compound treatment 0.038 0.0591 0.14 0.238 0.247 0.68 0.115 0.150137305699482 0.309302767214635 0.6506 0.8577 2141835 PK04_098017 O[C@@H](CNC(=O)[C@@H]1[C@@H]2N([C@H](c3ccc(O)cc3)[C@@]14C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)[C@H]([C@H](OC2=O)c7ccccc7)c8ccccc8)c9ccccc9 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 A20 compound treatment -0.267 -0.246 -0.58 -0.281 -0.272 -0.75 0.0 0.0351373056994819 0.072387511116458 -0.7238 -0.7635 2144205 PK04_098018 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#Cc8ccc(OC)cc8)ccc17 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 A21 compound treatment 0.333 0.354 0.83 -0.136 -0.127 -0.35 -0.235 -0.199862694300518 -0.411743664388511 0.0417 0.042 2141920 PK04_098019 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)NCC=C)[C@]24C(=O)Nc5ccccc54)C(=O)O[C@@H]([C@@H]3c6ccccc6)c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 A22 compound treatment 0.143 0.164 0.39 0.0 0.00894 0.02 0.091 0.126137305699482 0.259859583333276 0.3871 0.8307 2141945 PK04_098020 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#Cc8ccc(OC)cc8)ccc17 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 A23 compound treatment 0.313 0.334 0.79 0.045 0.0539 0.15 0.143 0.178137305699482 0.366986481742886 0.7513 0.8537 2141111 PK04_098021 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)O)[C@@]24C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)C(=O)O[C@H]([C@H]3c7ccccc7)c8ccccc8 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 A24 compound treatment 0.0 0.0211 0.05 0.143 0.152 0.42 0.0 0.0351373056994819 0.072387511116458 0.3115 0.7302 2143385 PK04_098022 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CC8(O)CCCCCC8)ccc17 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 B01 compound treatment 0.545 0.566 1.33 0.059 0.0679 0.19 -0.485 -0.449862694300518 -0.92677682981933 0.3416 0.2092 2142845 PK04_098023 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CC8=CCCCC8)ccc17 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 B02 compound treatment -0.074 -0.0529 -0.12 0.278 0.287 0.79 -0.211 -0.175862694300518 -0.362300480507153 0.1742 0.1987 2143009 PK04_098024 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCCO)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 B03 compound treatment 0.458 0.479 1.13 0.6 0.609 1.67 0.0 0.0351373056994819 0.072387511116458 1.6586 0.8216 2144209 PK04_098025 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 B04 compound treatment 0.138 0.159 0.37 0.25 0.259 0.71 -0.121 -0.0858626943005181 -0.176888540952058 0.5248 0.6375 2142037 PK04_098026 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCCO)ccc18 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 B05 compound treatment -0.441 -0.42 -0.99 -0.24 -0.231 -0.63 0.091 0.126137305699482 0.259859583333276 -0.7868 -0.6542 2144313 PK04_098027 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CCC(C(=O)OC)C(=O)OC)ccc18 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 B06 compound treatment 0.0 0.0211 0.05 -0.143 -0.134 -0.37 -0.069 -0.0338626943005181 -0.0697616425424479 -0.2243 -0.593 2143245 PK04_098028 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#Cc8ccc(OC)cc8)ccc17 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 B07 compound treatment -0.133 -0.112 -0.26 0.0 0.00894 0.02 -0.1 -0.0648626943005181 -0.133625755055869 -0.2149 -0.7256 2144661 PK04_098029 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9ccccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 B08 compound treatment -0.125 -0.104 -0.24 -0.143 -0.134 -0.37 -0.591 -0.555862694300518 -1.145150891962 -1.0149 -0.8268 2143409 PK04_098030 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CC%10(O)CCCCCC%10)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 B09 compound treatment 0.0 0.0211 0.05 0.08 0.0889 0.24 0.118 0.153137305699482 0.315483165199804 0.3519 0.8751 2144745 PK04_098031 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9ccccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 B10 compound treatment 0.143 0.164 0.39 0.0 0.00894 0.02 0.118 0.153137305699482 0.315483165199804 0.4192 0.8398 2143049 PK04_098032 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCC(C(=O)OC)C(=O)OC)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 B11 compound treatment 0.118 0.139 0.33 0.167 0.176 0.48 0.105 0.140137305699482 0.288701440597402 0.6347 0.9746 2143257 PK04_098033 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 B12 compound treatment 0.316 0.337 0.79 -0.08 -0.0711 -0.2 0.138 0.173137305699482 0.35668581843427 0.5511 0.6183 2141502 PK04_098034 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccc(OCCO)cc6)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)NCC=C)c3c2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 B13 mock treatment 0.667 0.688 1.62 -0.25 -0.241 -0.66 0.115 0.150137305699482 0.309302767214635 0.7308 0.4114 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 B14 mock treatment -0.174 -0.153 -0.36 -0.588 -0.579 -1.59 -0.789 -0.753862694300518 -1.55305715898321 -2.0229 -0.8982 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 B15 compound treatment -0.136 -0.115 -0.27 -0.091 -0.0821 -0.23 0.095 0.130137305699482 0.268100113980169 -0.1314 -0.297 2142113 PK04_098035 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CC9(O)CCCCCC9)ccc18 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 B16 compound treatment 0.0 0.0211 0.05 0.12 0.129 0.35 0.08 0.115137305699482 0.23719812405432 0.3702 0.8624 2141859 PK04_098036 NC(=O)[C@H]1[C@H]2N([C@@H](c3ccc(OCCO)cc3)[C@]14C(=O)Nc5ccccc54)[C@@H]([C@@H](OC2=O)c6ccccc6)c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 B17 compound treatment -0.35 -0.329 -0.77 0.167 0.176 0.48 0.154 0.189137305699482 0.389647941021842 0.0574 0.0579 2144033 PK04_098037 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CC9(O)CCCCCC9)ccc18 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 B18 compound treatment 0.133 0.154 0.36 -0.2 -0.191 -0.52 -0.143 -0.107862694300518 -0.22221145950997 -0.2221 -0.3287 2141540 PK04_098038 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(OCCO)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N)c2c1)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 B19 compound treatment -0.211 -0.19 -0.45 0.095 0.104 0.29 -0.402 -0.366862694300518 -0.755785818896298 -0.5294 -0.5734 2144437 PK04_098039 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CC9=CCCCC9)ccc18 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 B20 compound treatment 0.111 0.132 0.31 0.28 0.289 0.79 -0.359 -0.323862694300518 -0.667200114442197 0.2526 0.2333 2144725 PK04_098040 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8ccccc18 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 B21 compound treatment -0.105 -0.0839 -0.2 -0.067 -0.0581 -0.16 0.118 0.153137305699482 0.315483165199804 -0.0239 -0.059 2143413 PK04_098041 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CC%10(O)CCCCCC%10)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 B22 compound treatment 0.267 0.288 0.68 0.963 0.972 2.67 0.278 0.313137305699482 0.645104391075528 2.3057 0.8148 2141509 PK04_098042 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccc(OCCO)cc6)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N9CCN(CC9)c%10ncccn%10)c3c2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 B23 compound treatment 0.235 0.256 0.6 0.333 0.342 0.94 0.316 0.351137305699482 0.723389432221013 1.308 0.9834 2142009 PK04_098043 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCNC(=O)N)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 B24 compound treatment 0.095 0.116 0.27 -0.024 -0.0151 -0.04 0.19 0.225137305699482 0.46381271684388 0.4016 0.7439 2141342 PK04_098044 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccccc5OCCO)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 C01 compound treatment -0.077 -0.0559 -0.13 0.389 0.398 1.09 -0.205 -0.169862694300518 -0.349939684536813 0.3534 0.3058 2141145 PK04_098045 OC(=O)[C@@H]1[C@@H]2N([C@H](c3ccc(O)cc3)[C@@]14C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)[C@H]([C@H](OC2=O)c7ccccc7)c8ccccc8 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 C02 compound treatment -0.167 -0.146 -0.34 -0.237 -0.228 -0.63 -0.115 -0.0798626943005181 -0.164527744981719 -0.6549 -0.8933 2143097 PK04_098046 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CC%10(O)CCCCCC%10)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 C03 compound treatment 1.682 1.7 3.03 2.206 2.21 3.88 1.946 1.98113730569948 2.81976033723862 5.6155 0.9901 2141834 PK04_098047 Oc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)N4CCCCCCC4)[C@]25C(=O)Nc6ccc(C#CC7=CCCCC7)cc65)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 C04 compound treatment 0.136 0.157 0.37 -0.067 -0.0581 -0.16 0.333 0.368137305699482 0.758411687470308 0.5592 0.6512 2142605 PK04_098048 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#Cc8ccc(OC)cc8)ccc17 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 C05 compound treatment -0.074 -0.0529 -0.12 0.394 0.403 1.11 0.49 0.525137305699482 1.08185251536086 1.192 0.7676 2141398 PK04_098049 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)Nc4nc5ccccc5s4)[C@@]26C(=O)Nc7ccc(C#CC8=CCCCC8)cc76)C(=O)O[C@H]([C@H]3c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 C06 compound treatment 0.182 0.203 0.48 0.0 0.00894 0.02 0.182 0.217137305699482 0.447331655550094 0.5483 0.8371 2143013 PK04_098050 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCCO)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 C07 compound treatment -0.421 -0.4 -0.94 0.385 0.394 1.08 -0.826 -0.790862694300518 -1.62928206746697 -0.8588 -0.3957 2141793 PK04_098051 NC(=O)[C@@H]1[C@@H]2N([C@H](c3ccc(O)cc3)[C@@]14C(=O)Nc5ccc(C#CCCO)cc54)[C@H]([C@H](OC2=O)c6ccccc6)c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 C08 compound treatment 0.0 0.0211 0.05 0.31 0.319 0.88 0.263 0.298137305699482 0.614202401149679 0.8893 0.8301 2143277 PK04_098052 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCNC(=O)N)ccc18 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 C09 compound treatment 0.176 0.197 0.46 -0.091 -0.0821 -0.23 0.042 0.0771373056994819 0.158913082908836 0.2293 0.425 2141681 PK04_098053 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccccc6OCCO)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)NC[C@H](O)c9ccccc9)c3c2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 C10 compound treatment 0.063 0.0841 0.2 0.276 0.285 0.78 0.333 0.368137305699482 0.758411687470308 1.0042 0.9064 2144125 PK04_098054 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CC8=CCCCC8)ccc17 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 C11 mock treatment -0.187 -0.166 -0.39 0.133 0.142 0.39 -0.5 -0.464862694300518 -0.957678819745179 -0.553 -0.5004 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 C12 mock treatment 0.048 0.0691 0.16 -0.161 -0.152 -0.42 0.038 0.0731373056994819 0.150672552261942 -0.0604 -0.1276 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 C13 compound treatment -0.174 -0.153 -0.36 0.263 0.272 0.75 0.208 0.243137305699482 0.500895104754899 0.513 0.5295 2141376 PK04_098055 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)Nc4nc5ccccc5s4)[C@@]26C(=O)Nc7ccc(C#CC8(O)CCCCCC8)cc76)C(=O)O[C@H]([C@H]3c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 C14 compound treatment -0.083 -0.0619 -0.15 0.567 0.576 1.58 0.69 0.725137305699482 1.49387904770552 1.6921 0.7758 2143897 PK04_098056 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 C15 mock treatment -0.05 -0.0289 -0.07 -0.088 -0.0791 -0.22 -0.231 -0.195862694300518 -0.403503133741618 -0.3976 -0.8583 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 C16 mock treatment 0.174 0.195 0.46 0.0 0.00894 0.02 -0.082 -0.0468626943005181 -0.0965433671448505 0.2235 0.4758 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 C17 compound treatment 0.074 0.0951 0.22 0.455 0.464 1.27 -0.101 -0.0658626943005181 -0.135685887717593 0.7869 0.6046 2141461 PK04_098057 O[C@@H](CNC(=O)[C@H]1[C@H]2N([C@@H](c3ccc(O)cc3)[C@]14C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)[C@@H]([C@@H](OC2=O)c7ccccc7)c8ccccc8)c9ccccc9 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 C18 compound treatment 0.0 0.0211 0.05 -0.031 -0.0221 -0.06 0.381 0.416137305699482 0.857298055233026 0.4887 0.5676 2143145 PK04_098058 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CC8=CCCCC8)ccc17 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 C19 compound treatment -0.783 -0.762 -1.79 -0.179 -0.17 -0.47 -0.28 -0.244862694300518 -0.504449634166059 -1.5958 -0.8313 2141551 PK04_098059 NC(=O)[C@@H]1[C@@H]2N([C@H](c3ccc(OCCO)cc3)[C@@]14C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)[C@H]([C@H](OC2=O)c7ccccc7)c8ccccc8 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 C20 compound treatment 0.353 0.374 0.88 0.103 0.112 0.31 0.417 0.452137305699482 0.931462831055063 1.2235 0.9284 2144941 PK04_098060 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9ccccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 C21 compound treatment 0.313 0.334 0.79 0.067 0.0759 0.21 0.217 0.252137305699482 0.519436298710409 0.8742 0.9059 2141535 PK04_098061 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(OCCO)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NCC=C)c2c1)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 C22 compound treatment 0.063 0.0841 0.2 0.0 0.00894 0.02 0.182 0.217137305699482 0.447331655550094 0.3867 0.7896 2142185 PK04_098062 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CC8=CCCCC8)ccc17 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 C23 compound treatment -0.062 -0.0409 -0.1 0.059 0.0679 0.19 0.0 0.0351373056994819 0.072387511116458 0.0941 0.4234 2141425 PK04_098063 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NCC=C)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 C24 compound treatment 0.091 0.112 0.26 0.083 0.0919 0.25 0.0 0.0351373056994819 0.072387511116458 0.3399 0.913 2144353 PK04_098064 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CC9(O)CCCCCC9)ccc18 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 D01 compound treatment 0.227 0.248 0.58 0.24 0.249 0.68 0.036 0.0711373056994819 0.146552286938496 0.8165 0.8962 2143317 PK04_098065 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCCO)ccc18 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 D02 compound treatment 0.08 0.101 0.24 0.0 0.00894 0.02 -0.152 -0.116862694300518 -0.24075265346548 0.0125 0.0369 2144805 PK04_098066 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8ccccc18 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 D03 compound treatment 0.0 0.0211 0.05 0.182 0.191 0.52 -0.235 -0.199862694300518 -0.411743664388511 0.0939 0.1404 2142937 PK04_098067 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 D04 compound treatment -0.042 -0.0209 -0.05 0.31 0.319 0.88 0.143 0.178137305699482 0.366986481742886 0.6895 0.7247 2141997 PK04_098068 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCNC(=O)N)ccc18 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 D05 compound treatment 0.154 0.175 0.41 0.032 0.0409 0.11 -0.259 -0.223862694300518 -0.46118684826987 0.0365 0.0581 2144781 PK04_098069 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9ccccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 D06 compound treatment 0.2 0.221 0.52 -0.122 -0.113 -0.31 -0.114 -0.0788626943005181 -0.162467612319995 0.0272 0.0433 2144025 PK04_098070 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CC8(O)CCCCCC8)ccc17 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 D07 compound treatment 0.19 0.211 0.5 0.214 0.223 0.61 0.069 0.104137305699482 0.214536664775364 0.7643 0.9351 2144817 PK04_098071 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9ccccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 D08 compound treatment 0.048 0.0691 0.16 0.069 0.0779 0.21 -0.135 -0.0998626943005181 -0.205730398216184 0.0987 0.2917 2144197 PK04_098072 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#Cc9ccc(OC)cc9)ccc18 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 D09 compound treatment 0.45 0.471 1.11 0.259 0.268 0.74 0.081 0.116137305699482 0.239258256716043 1.2031 0.8899 2144761 PK04_098073 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8ccccc18 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 D10 compound treatment -0.143 -0.122 -0.29 -0.308 -0.299 -0.82 0.027 0.0621373056994819 0.128011092982986 -0.5661 -0.6435 2142125 PK04_098074 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CC8(O)CCCCCC8)ccc17 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 D11 mock treatment -0.056 -0.0349 -0.08 -0.033 -0.0241 -0.07 -0.18 -0.144862694300518 -0.298436367993731 -0.2578 -0.8147 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 D12 mock treatment 0.174 0.195 0.46 -0.133 -0.124 -0.34 -0.033 0.0021373056994819 0.00440313327958996 0.0707 0.1237 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 D13 compound treatment 0.148 0.169 0.4 0.375 0.384 1.05 0.0 0.0351373056994819 0.072387511116458 0.8806 0.7794 2143225 PK04_098075 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#Cc8ccc(OC)cc8)ccc17 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 D14 compound treatment -0.045 -0.0239 -0.06 0.323 0.332 0.91 -0.07 -0.0348626943005181 -0.0718217752041712 0.4527 0.4939 2144233 PK04_098076 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CCNC(=O)N)ccc18 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 D15 mock treatment -0.312 -0.291 -0.68 -0.125 -0.116 -0.32 -0.594 -0.558862694300518 -1.15133128994717 -1.2439 -0.9035 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 D16 mock treatment -0.08 -0.0589 -0.14 0.241 0.25 0.69 -0.441 -0.405862694300518 -0.836130992703506 -0.1662 -0.1524 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 D17 compound treatment 0.167 0.188 0.44 0.267 0.276 0.76 11.714 11.7491373056995 4.16752412304155 3.0994 0.7277 2143045 PK04_098077 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CCC(C(=O)OC)C(=O)OC)ccc17 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 D18 compound treatment -0.207 -0.186 -0.44 0.083 0.0919 0.25 -0.125 -0.0898626943005181 -0.185129071598951 -0.2135 -0.3969 2142013 PK04_098078 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCNC(=O)N)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 D19 compound treatment -0.095 -0.0739 -0.17 0.147 0.156 0.43 0.37 0.405137305699482 0.83463659595407 0.6289 0.6591 2142213 PK04_098079 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CC%10=CCCCC%10)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 D20 compound treatment 0.2 0.221 0.52 0.111 0.12 0.33 0.206 0.241137305699482 0.496774839431453 0.7774 0.9826 2141447 PK04_098080 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NCC=C)c2c1)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 D21 compound treatment 0.238 0.259 0.61 0.429 0.438 1.2 0.073 0.108137305699482 0.222777195422257 1.1753 0.8596 2143393 PK04_098081 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CC9(O)CCCCCC9)ccc18 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 D22 compound treatment 0.111 0.132 0.31 0.281 0.29 0.8 -0.229 -0.193862694300518 -0.399382868418172 0.4088 0.4332 2065844 PK04_098082 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)O)[C@]24C(=O)Nc5ccc(C#CCCO)cc54)C(=O)O[C@@H]([C@@H]3c6ccccc6)c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 D23 compound treatment 0.167 0.188 0.44 0.414 0.423 1.16 0.029 0.0641373056994819 0.132131358306433 1.0027 0.8018 2144185 PK04_098083 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#Cc8ccc(OC)cc8)ccc17 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 D24 compound treatment 0.125 0.146 0.34 0.241 0.25 0.69 -0.048 -0.0128626943005181 -0.0264988566462592 0.5797 0.7543 2141197 PK04_098084 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)NC[C@H](O)c4ccccc4)[C@@]25C(=O)Nc6ccc(C#CC7(O)CCCCCC7)cc65)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 E01 mock treatment 0.238 0.259 0.61 0.133 0.142 0.39 0.045 0.0801373056994819 0.165093480894005 0.6724 0.9059 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 E02 mock treatment 0.143 0.164 0.39 -0.312 -0.303 -0.83 -0.704 -0.668862694300518 -1.37794588273673 -1.0534 -0.6363 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 E03 compound treatment 0.472 0.493 1.16 2.316 2.32 3.94 2.068 2.10313730569948 2.88008268071654 4.6097 0.9183 2141526 PK04_098085 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)N4CCCCCCC4)[C@]25C(=O)Nc6ccc(C#CCCO)cc65)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 E04 compound treatment -0.242 -0.221 -0.52 0.0 0.00894 0.02 0.6 0.635137305699482 1.30846710815042 0.4696 0.3335 2142637 PK04_098086 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCNC(=O)N)ccc18 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 E05 compound treatment -0.133 -0.112 -0.26 0.053 0.0619 0.17 0.071 0.106137305699482 0.21865693009881 0.0726 0.1898 2141181 PK04_098087 COc1cc2CCN(Cc2cc1OC)C(=O)[C@H]3[C@H]4N([C@@H](c5ccc(OCCO)cc5)[C@]36C(=O)Nc7ccc(C#CCCO)cc76)[C@@H]([C@@H](OC4=O)c8ccccc8)c9ccccc9 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 E06 compound treatment 0.0 0.0211 0.05 0.4 0.409 1.12 -0.286 -0.250862694300518 -0.516810430136398 0.3791 0.3062 2142777 PK04_098088 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CC%10(O)CCCCCC%10)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 E07 compound treatment 0.246 0.267 0.63 -0.238 -0.229 -0.63 -0.236 -0.200862694300518 -0.413803797050235 -0.2395 -0.2441 2141090 PK04_098089 OC(=O)[C@@H]1[C@@H]2N([C@H](c3ccc(O)cc3)[C@@]14C(=O)Nc5ccccc54)[C@H]([C@H](OC2=O)c6ccccc6)c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 E08 compound treatment 2.882 2.9 3.63 1.103 1.11 2.91 0.778 0.813137305699482 1.67517072193717 4.7441 0.9592 2144801 PK04_098090 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8ccccc18 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 E09 mock treatment 0.0 0.0211 0.05 -0.043 -0.0341 -0.09 0.409 0.444137305699482 0.914981769761277 0.5029 0.546 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 E10 mock treatment -0.071 -0.0499 -0.12 -0.043 -0.0341 -0.09 -0.286 -0.250862694300518 -0.516810430136398 -0.4202 -0.7807 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 E11 compound treatment 7.333 7.35 4.45 4.222 4.23 4.66 5.81 5.84513730569948 3.75417289910761 7.4306 0.9959 2141328 PK04_098091 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccccc6OCCO)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N9CCCCCCC9)c3c2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 E12 compound treatment 0.0 0.0211 0.05 0.053 0.0619 0.17 0.074 0.109137305699482 0.22483732808398 0.2568 0.8967 2144117 PK04_098092 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CC9=CCCCC9)ccc18 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 E13 compound treatment 0.0 0.0211 0.05 0.0 0.00894 0.02 -0.262 -0.226862694300518 -0.46736724625504 -0.227 -0.4822 2141750 PK04_098093 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)Nc4nc5ccccc5s4)[C@]26C(=O)Nc7ccc(C#CC8=CCCCC8)cc76)C(=O)O[C@@H]([C@@H]3c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 E14 compound treatment -0.03 -0.00888 -0.02 0.043 0.0519 0.14 -0.083 -0.0478626943005181 -0.0986034998065738 0.0134 0.0767 2142133 PK04_098094 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CC%10(O)CCCCCC%10)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 E15 compound treatment -0.027 -0.00588 -0.01 0.043 0.0519 0.14 0.861 0.896137305699482 1.8461617328602 1.1403 0.6158 2141837 PK04_098095 NC(=O)[C@@H]1[C@@H]2N([C@H](c3ccc(O)cc3)[C@@]14C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)[C@H]([C@H](OC2=O)c7ccccc7)c8ccccc8 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 E16 compound treatment 0.0 0.0211 0.05 -0.093 -0.0841 -0.23 -0.167 -0.131862694300518 -0.271654643391329 -0.2615 -0.7264 2143333 PK04_098096 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCCO)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 E17 mock treatment 0.116 0.137 0.32 0.346 0.355 0.98 -0.154 -0.118862694300518 -0.244872918788926 0.6079 0.5757 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 E18 mock treatment -0.265 -0.244 -0.57 0.042 0.0509 0.14 0.069 0.104137305699482 0.214536664775364 -0.1266 -0.2014 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 E19 compound treatment 1.294 1.32 2.71 0.2 0.209 0.57 0.0 0.0351373056994819 0.072387511116458 1.9396 0.6992 2141392 PK04_098097 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)NCC=C)[C@@]24C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)C(=O)O[C@H]([C@H]3c7ccccc7)c8ccccc8 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 E20 compound treatment 0.0 0.0211 0.05 0.0 0.00894 0.02 0.0 0.0351373056994819 0.072387511116458 0.0847 0.9286 2144457 PK04_098098 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CC%10=CCCCC%10)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 E21 compound treatment -0.115 -0.0939 -0.22 -0.222 -0.213 -0.59 -0.171 -0.135862694300518 -0.279895174038222 -0.6271 -0.9149 2141783 PK04_098099 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)Nc8nc9ccccc9s8)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 E22 compound treatment 0.042 0.0631 0.15 -0.125 -0.116 -0.32 0.316 0.351137305699482 0.723389432221013 0.3193 0.3969 2142073 PK04_098100 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CCC(C(=O)OC)C(=O)OC)ccc18 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 E23 compound treatment 0.188 0.209 0.49 0.045 0.0539 0.15 -0.06 -0.0248626943005181 -0.0512204485869384 0.34 0.6585 2141929 PK04_098101 COc1cc2CCN(Cc2cc1OC)C(=O)[C@@H]3[C@@H]4N([C@H](c5ccccc5OCCO)[C@@]36C(=O)Nc7ccccc76)[C@H]([C@H](OC4=O)c8ccccc8)c9ccccc9 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 E24 compound treatment 0.111 0.132 0.31 -0.043 -0.0341 -0.09 0.15 0.185137305699482 0.381407410374949 0.3456 0.6901 2141993 PK04_098102 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CCNC(=O)N)ccc18 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 F01 mock treatment -0.115 -0.0939 -0.22 -0.176 -0.167 -0.46 -0.276 -0.240862694300518 -0.496209103519166 -0.679 -0.9548 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 F02 mock treatment 0.167 0.188 0.44 0.375 0.384 1.05 0.474 0.509137305699482 1.04889039277329 1.4702 0.9472 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 F03 compound treatment -0.037 -0.0159 -0.04 -0.048 -0.0391 -0.11 0.0 0.0351373056994819 0.072387511116458 -0.0417 -0.3098 2142917 PK04_098103 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#Cc9ccc(OC)cc9)ccc18 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 F04 compound treatment -0.042 -0.0209 -0.05 0.111 0.12 0.33 0.259 0.294137305699482 0.605961870502786 0.5118 0.74 2142953 PK04_098104 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CCNC(=O)N)ccc18 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 F05 compound treatment -0.244 -0.223 -0.52 -0.125 -0.116 -0.32 0.971 1.00613730569948 2.07277632564976 0.7099 0.3284 2144897 PK04_098105 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9ccccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 F06 compound treatment -0.222 -0.201 -0.47 0.375 0.384 1.05 0.0 0.0351373056994819 0.072387511116458 0.378 0.3264 2144329 PK04_098106 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCC(C(=O)OC)C(=O)OC)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 F07 compound treatment 0.125 0.146 0.34 0.192 0.201 0.55 -0.043 -0.0078626943005181 -0.0161981933376428 0.5079 0.7806 2144721 PK04_098107 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8ccccc18 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 F08 compound treatment 0.188 0.209 0.49 0.036 0.0449 0.12 -0.287 -0.251862694300518 -0.518870562798122 0.0558 0.0768 2143969 PK04_098108 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCCO)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 F09 mock treatment -0.35 -0.329 -0.77 -0.143 -0.134 -0.37 -0.222 -0.186862694300518 -0.384961939786109 -0.8816 -0.9385 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 F10 mock treatment 0.071 0.0921 0.22 0.0 0.00894 0.02 0.056 0.0911373056994819 0.187754940172961 0.2477 0.8607 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 F11 compound treatment -0.059 -0.0379 -0.09 0.217 0.226 0.62 0.263 0.298137305699482 0.614202401149679 0.6616 0.7537 2141973 PK04_098109 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 F12 compound treatment 0.0 0.0211 0.05 0.073 0.0819 0.23 -0.087 -0.0518626943005181 -0.106844030453467 0.097 0.3817 2141515 PK04_098110 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(OCCO)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCCCCCC8)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 F13 compound treatment 0.24 0.261 0.61 0.267 0.276 0.76 -0.316 -0.280862694300518 -0.578614409988097 0.4583 0.404 2144053 PK04_098111 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CC%10(O)CCCCCC%10)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 F14 compound treatment -0.038 -0.0169 -0.04 -0.111 -0.102 -0.28 0.667 0.702137305699482 1.44649599648588 0.6503 0.4412 2143249 PK04_098112 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 F15 compound treatment 0.419 0.44 1.04 -0.111 -0.102 -0.28 0.129 0.164137305699482 0.33814462447876 0.6311 0.5611 2144873 PK04_098113 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7ccccc17 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 F16 compound treatment -0.034 -0.0129 -0.03 -0.069 -0.0601 -0.17 -0.026 0.0091373056994819 0.0188240619116529 -0.1019 -0.6036 2141199 PK04_098114 NC(=O)[C@H]1[C@H]2N([C@@H](c3ccc(OCCO)cc3)[C@]14C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)[C@@H]([C@@H](OC2=O)c7ccccc7)c8ccccc8 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 F17 mock treatment -0.222 -0.201 -0.47 -0.042 -0.0331 -0.09 1.036 1.07113730569948 2.16922735781125 0.9271 0.4173 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 F18 mock treatment -0.419 -0.398 -0.94 0.318 0.327 0.9 -0.314 -0.278862694300518 -0.57449414466465 -0.3534 -0.2491 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 F19 compound treatment -0.222 -0.201 -0.47 -0.174 -0.165 -0.45 0.4 0.435137305699482 0.896440575805768 -0.0171 -0.0154 2142825 PK04_098115 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CC8=CCCCC8)ccc17 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 F20 compound treatment -0.067 -0.0459 -0.11 0.227 0.236 0.65 -0.289 -0.253862694300518 -0.522990828121568 0.01 0.0119 2144217 PK04_098116 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 F21 compound treatment 0.211 0.232 0.55 0.0 0.00894 0.02 -0.087 -0.0518626943005181 -0.106844030453467 0.2678 0.4808 2144057 PK04_098117 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CC%10(O)CCCCCC%10)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 F22 compound treatment 0.0 0.0211 0.05 0.167 0.176 0.48 -0.146 -0.110862694300518 -0.22839185749514 0.1759 0.3276 2141689 PK04_098118 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccccc5OCCO)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NCC=C)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 F23 compound treatment 0.0 0.0211 0.05 -0.043 -0.0341 -0.09 -0.056 -0.0208626943005181 -0.0429799179400454 -0.0502 -0.4387 2144037 PK04_098119 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CC9(O)CCCCCC9)ccc18 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 F24 compound treatment 0.0 0.0211 0.05 -0.095 -0.0861 -0.24 0.0 0.0351373056994819 0.072387511116458 -0.066 -0.2618 2141464 PK04_098120 Oc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)Nc4nc5ccccc5s4)[C@@]26C(=O)Nc7ccc(C#CC8(O)CCCCCC8)cc76)C(=O)O[C@H]([C@H]3c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 G01 compound treatment 0.1 0.121 0.28 0.095 0.104 0.29 0.192 0.227137305699482 0.467932982167327 0.5996 0.9704 2141573 PK04_098121 NC(=O)[C@@H]1[C@@H]2N([C@H](c3ccc(OCCO)cc3)[C@@]14C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)[C@H]([C@H](OC2=O)c7ccccc7)c8ccccc8 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 G02 compound treatment 0.87 0.891 2.1 -0.069 -0.0601 -0.17 0.192 0.227137305699482 0.467932982167327 1.3852 0.643 2144113 PK04_098122 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CC9=CCCCC9)ccc18 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 G03 mock treatment 0.125 0.146 0.34 0.241 0.25 0.69 -0.424 -0.388862694300518 -0.80110873745421 0.1324 0.1193 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 G04 mock treatment -0.13 -0.109 -0.26 -0.059 -0.0501 -0.14 0.522 0.557137305699482 1.14777676053601 0.4354 0.3677 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 G05 compound treatment 0.0 0.0211 0.05 0.0 0.00894 0.02 -0.029 0.0061373056994819 0.0126436639264831 0.0502 0.8825 2141531 PK04_098123 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)N4CCN(CC4)c5ncccn5)[C@]26C(=O)Nc7ccc(C#CCCO)cc76)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 G06 compound treatment -0.208 -0.187 -0.44 0.047 0.0559 0.15 0.4 0.435137305699482 0.896440575805768 0.3525 0.3489 2143985 PK04_098124 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CCC(C(=O)OC)C(=O)OC)ccc17 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 G07 compound treatment -0.409 -0.388 -0.91 0.571 0.58 1.59 -0.56 -0.524862694300518 -1.08128677944858 -0.2311 -0.1084 2065843 PK04_098125 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)O)[C@]24C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 G08 compound treatment 0.0 0.0211 0.05 -0.083 -0.0741 -0.2 0.0 0.0351373056994819 0.072387511116458 -0.047 -0.2121 2144713 PK04_098126 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7ccccc17 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 G09 compound treatment 0.222 0.243 0.57 0.351 0.36 0.99 0.136 0.171137305699482 0.352565553110823 1.1048 0.924 2141779 PK04_098127 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCCCCCC8)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 G10 compound treatment 0.0 0.0211 0.05 0.219 0.228 0.63 -0.091 -0.0558626943005181 -0.11508456110036 0.3238 0.507 2142633 PK04_098128 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CCNC(=O)N)ccc18 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 G11 compound treatment -0.176 -0.155 -0.36 0.075 0.0839 0.23 0.0 0.0351373056994819 0.072387511116458 -0.0354 -0.081 2141711 PK04_098129 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccccc5OCCO)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NCC=C)c2c1)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 G12 compound treatment 0.2 0.221 0.52 -0.088 -0.0791 -0.22 -0.069 -0.0338626943005181 -0.0697616425424479 0.1346 0.237 2142689 PK04_098130 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCCO)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 G13 compound treatment -0.105 -0.0839 -0.2 -0.5 -0.491 -1.35 -0.189 -0.153862694300518 -0.316977561949241 -1.076 -0.7685 2141802 PK04_098131 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NC[C@H](O)c8ccccc8)c2c1)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 G14 compound treatment -0.056 -0.0349 -0.08 0.118 0.127 0.35 0.105 0.140137305699482 0.288701440597402 0.3207 0.6969 2142905 PK04_098132 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#Cc8ccc(OC)cc8)ccc17 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 G15 compound treatment 0.727 0.748 1.76 0.2 0.209 0.57 0.136 0.171137305699482 0.352565553110823 1.5511 0.8231 2141192 PK04_098133 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(OCCO)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCc9cc(OC)c(OC)cc9C8)c2c1)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 G16 compound treatment 0.269 0.29 0.68 -0.067 -0.0581 -0.16 0.0 0.0351373056994819 0.072387511116458 0.3437 0.4878 2142129 PK04_098134 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CC%10(O)CCCCCC%10)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 G17 compound treatment -0.147 -0.126 -0.3 -0.036 -0.0271 -0.07 0.031 0.0661373056994819 0.13625162362988 -0.1352 -0.4045 2141728 PK04_098135 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)Nc4nc5ccccc5s4)[C@]26C(=O)Nc7ccc(C#CC8(O)CCCCCC8)cc76)C(=O)O[C@@H]([C@@H]3c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 G18 compound treatment 2.238 2.26 3.36 2.519 2.53 4.05 4.526 4.56113730569948 3.57232312054069 6.3402 0.9968 2144641 PK04_098136 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8ccccc18 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 G19 mock treatment -0.429 -0.408 -0.96 -0.333 -0.324 -0.89 -0.407 -0.371862694300518 -0.766086482204915 -1.5104 -0.9958 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 G20 mock treatment 0.048 0.0691 0.16 0.037 0.0459 0.13 0.0 0.0351373056994819 0.072387511116458 0.2086 0.9558 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 G21 compound treatment 0.278 0.299 0.7 -0.08 -0.0711 -0.2 0.176 0.211137305699482 0.434970859579754 0.5447 0.6408 2141885 PK04_098137 COc1cc2CCN(Cc2cc1OC)C(=O)[C@H]3[C@H]4N([C@@H](c5ccccc5OCCO)[C@]36C(=O)Nc7ccccc76)[C@@H]([C@@H](OC4=O)c8ccccc8)c9ccccc9 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 G22 compound treatment 0.0 0.0211 0.05 -0.036 -0.0271 -0.07 0.294 0.329137305699482 0.678066513663101 0.3772 0.5516 2144357 PK04_098138 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CC9(O)CCCCCC9)ccc18 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 G23 compound treatment 2.969 2.99 3.66 4.88 4.89 4.81 7.25 7.28513730569948 3.89944672571136 7.1449 0.9928 2141361 PK04_098139 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccccc5OCCO)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCCCCCC8)c2c1)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 G24 compound treatment 0.65 0.671 1.58 0.188 0.197 0.54 0.333 0.368137305699482 0.758411687470308 1.6618 0.9065 2142625 PK04_098140 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CCNC(=O)N)ccc17 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 H01 compound treatment -0.125 -0.104 -0.24 -0.24 -0.231 -0.63 0.083 0.118137305699482 0.24337852203949 -0.3671 -0.5081 2142737 PK04_098141 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CCC(C(=O)OC)C(=O)OC)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 H02 compound treatment -0.07 -0.0489 -0.11 -0.161 -0.152 -0.42 -0.222 -0.186862694300518 -0.384961939786109 -0.5299 -0.9141 2144017 PK04_098142 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CCC(C(=O)OC)C(=O)OC)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 H03 mock treatment -0.185 -0.164 -0.39 -0.103 -0.0941 -0.26 0.133 0.168137305699482 0.346385155125654 -0.1718 -0.2967 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 H04 mock treatment 0.074 0.0951 0.22 -0.12 -0.111 -0.31 0.265 0.300137305699482 0.618322666473126 0.31 0.4276 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 H05 compound treatment 0.077 0.0981 0.23 0.097 0.106 0.29 0.25 0.285137305699482 0.587420676547277 0.6405 0.9215 2143493 PK04_098143 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CC%10=CCCCC%10)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 H06 compound treatment 0.0 0.0211 0.05 0.161 0.17 0.47 -0.024 0.0111373056994819 0.0229443272350994 0.3115 0.6626 2141857 PK04_098144 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)NC[C@H](O)c4ccccc4)[C@@]25C(=O)Nc6ccccc65)C(=O)O[C@H]([C@H]3c7ccccc7)c8ccccc8 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 H07 compound treatment 0.0 0.0211 0.05 -0.167 -0.158 -0.43 -0.192 -0.156862694300518 -0.323157959934411 -0.4086 -0.7517 2143497 PK04_098145 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CC%10=CCCCC%10)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 H08 compound treatment -0.053 -0.0319 -0.08 0.258 0.267 0.73 0.172 0.207137305699482 0.426730328932861 0.6266 0.7355 2141183 PK04_098146 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(OCCO)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NCC=C)c2c1)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 H09 compound treatment -0.095 -0.0739 -0.17 0.69 0.699 1.92 0.784 0.819137305699482 1.68753151790751 1.9828 0.7738 2143289 PK04_098147 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCNC(=O)N)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 H10 compound treatment 0.412 0.433 1.02 0.057 0.0659 0.18 -0.118 -0.0828626943005181 -0.170708142966888 0.5943 0.5666 2142033 PK04_098148 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CCCO)ccc18 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 H11 compound treatment -0.15 -0.129 -0.3 0.31 0.319 0.88 0.03 0.0651373056994819 0.134191490968156 0.4084 0.4359 2143345 PK04_098149 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CCC(C(=O)OC)C(=O)OC)ccc17 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 H12 compound treatment 0.12 0.141 0.33 0.148 0.157 0.43 0.789 0.824137305699482 1.69783218121612 1.4209 0.7969 2141965 PK04_098150 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#Cc8ccc(OC)cc8)ccc17 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 H13 compound treatment 0.0 0.0211 0.05 0.316 0.325 0.89 0.133 0.168137305699482 0.346385155125654 0.7442 0.776 2142053 PK04_098151 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCCO)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 H14 compound treatment 0.087 0.108 0.25 0.407 0.416 1.14 0.48 0.515137305699482 1.06125118874363 1.4194 0.8982 2143285 PK04_098152 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CCNC(=O)N)ccc17 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 H15 compound treatment -0.068 -0.0469 -0.11 0.033 0.0419 0.12 0.129 0.164137305699482 0.33814462447876 0.1981 0.5298 2143953 PK04_098153 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CCCO)ccc18 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 H16 compound treatment -0.15 -0.129 -0.3 -0.05 -0.0411 -0.11 -0.113 -0.0778626943005181 -0.160407479658272 -0.3328 -0.9216 2142849 PK04_098154 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CC%10=CCCCC%10)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 H17 compound treatment -0.129 -0.108 -0.25 0.316 0.325 0.89 -0.174 -0.138862694300518 -0.286075572023392 0.2038 0.2098 2142197 PK04_098155 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CC9=CCCCC9)ccc18 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 H18 compound treatment -0.154 -0.133 -0.31 -0.233 -0.224 -0.62 0.042 0.0771373056994819 0.158913082908836 -0.4442 -0.6269 2141678 PK04_098156 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccccc6OCCO)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)NCC=C)c3c2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 H19 mock treatment -0.042 -0.0209 -0.05 -0.069 -0.0601 -0.17 -0.194 -0.158862694300518 -0.327278225257857 -0.3126 -0.8453 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 H20 mock treatment 0.0 0.0211 0.05 0.103 0.112 0.31 -0.156 -0.120862694300518 -0.248993184112373 0.0625 0.1567 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 H21 compound treatment 0.294 0.315 0.74 -0.179 -0.17 -0.47 0.261 0.296137305699482 0.610082135826233 0.5104 0.4781 2142657 PK04_098157 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CCNC(=O)N)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 H22 compound treatment 0.2 0.221 0.52 0.061 0.0699 0.19 -0.087 -0.0518626943005181 -0.106844030453467 0.3496 0.619 2141194 PK04_098158 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)NCC=C)[C@@]24C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)C(=O)O[C@H]([C@H]3c7ccccc7)c8ccccc8 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 H23 compound treatment 0.0 0.0211 0.05 -0.4 -0.391 -1.07 -0.192 -0.156862694300518 -0.323157959934411 -0.7783 -0.6929 2142665 PK04_098159 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CCCO)ccc17 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 H24 compound treatment 0.095 0.116 0.27 0.0 0.00894 0.02 0.04 0.0751373056994819 0.154792817585389 0.2613 0.8296 2141813 PK04_098160 O[C@@H](CNC(=O)[C@@H]1[C@@H]2N([C@H](c3ccc(O)cc3)[C@@]14C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)[C@H]([C@H](OC2=O)c7ccccc7)c8ccccc8)c9ccccc9 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 I01 compound treatment -0.067 -0.0459 -0.11 0.444 0.453 1.24 -0.097 -0.0618626943005181 -0.1274453570707 0.5827 0.464 2141395 PK04_098161 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)NC[C@H](O)c4ccccc4)[C@@]25C(=O)Nc6ccc(C#CC7=CCCCC7)cc65)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 I02 compound treatment -0.088 -0.0669 -0.16 0.278 0.287 0.79 -0.299 -0.263862694300518 -0.543592154738801 0.0505 0.0521 2144813 PK04_098162 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7ccccc17 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 I03 compound treatment 0.0 0.0211 0.05 0.35 0.359 0.99 -0.212 -0.176862694300518 -0.364360613168876 0.3877 0.3684 2141107 PK04_098163 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccccc6OCCO)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)O)c3c2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 I04 compound treatment 0.115 0.136 0.32 -0.118 -0.109 -0.3 -0.323 -0.287862694300518 -0.59303533862016 -0.3305 -0.4481 2142597 PK04_098164 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#Cc9ccc(OC)cc9)ccc18 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 I05 mock treatment -0.152 -0.131 -0.31 0.0 0.00894 0.02 -0.136 -0.100862694300518 -0.207790530877907 -0.2835 -0.7617 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 I06 mock treatment -0.321 -0.3 -0.71 -0.167 -0.158 -0.43 -0.024 0.0111373056994819 0.0229443272350994 -0.6448 -0.778 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 I07 compound treatment 0.0 0.0211 0.05 0.053 0.0619 0.17 -0.156 -0.120862694300518 -0.248993184112373 -0.0168 -0.055 2141144 PK04_098165 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)O)c2c1)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 I08 compound treatment -0.042 -0.0209 -0.05 0.095 0.104 0.29 -0.095 -0.0598626943005181 -0.123325091747253 0.0653 0.2074 2142693 PK04_098166 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCCO)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 I09 compound treatment -0.15 -0.129 -0.3 0.19 0.199 0.55 -0.233 -0.197862694300518 -0.407623399065065 -0.0948 -0.127 2141896 PK04_098167 COc1cc2CCN(Cc2cc1OC)C(=O)[C@H]3[C@H]4N([C@@H](c5ccc(O)cc5)[C@]36C(=O)Nc7ccccc76)[C@@H]([C@@H](OC4=O)c8ccccc8)c9ccccc9 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 I10 compound treatment -0.077 -0.0559 -0.13 -0.174 -0.165 -0.45 0.105 0.140137305699482 0.288701440597402 -0.1711 -0.3091 2141957 PK04_098168 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#Cc9ccc(OC)cc9)ccc18 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 I11 compound treatment 2.533 2.55 3.49 1.857 1.87 3.65 0.27 0.305137305699482 0.628623329781742 4.4851 0.8814 2141394 PK04_098169 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)N4CCCCCCC4)[C@@]25C(=O)Nc6ccc(C#CC7=CCCCC7)cc65)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 I12 compound treatment 0.056 0.0771 0.18 -0.107 -0.0981 -0.27 0.105 0.140137305699482 0.288701440597402 0.1159 0.2666 2142049 PK04_098170 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCCO)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 I13 compound treatment -0.721 -0.7 -1.65 0.0 0.00894 0.02 -0.303 -0.267862694300518 -0.551832685385694 -1.255 -0.7227 2141346 PK04_098171 COc1cc2CCN(Cc2cc1OC)C(=O)[C@H]3[C@H]4N([C@@H](c5ccccc5OCCO)[C@]36C(=O)Nc7ccc(C#CCNC(=O)N)cc76)[C@@H]([C@@H](OC4=O)c8ccccc8)c9ccccc9 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 I14 compound treatment -0.179 -0.158 -0.37 0.118 0.127 0.35 -0.206 -0.170862694300518 -0.351999817198537 -0.2163 -0.3492 2143477 PK04_098172 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CC9=CCCCC9)ccc18 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 I15 compound treatment -0.267 -0.246 -0.58 -0.389 -0.38 -1.04 -0.304 -0.268862694300518 -0.553892818047417 -1.2567 -0.9549 2141373 PK04_098173 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)NC[C@H](O)c4ccccc4)[C@@]25C(=O)Nc6ccc(C#CC7(O)CCCCCC7)cc65)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 I16 compound treatment -0.16 -0.139 -0.33 0.0 0.00894 0.02 -0.288 -0.252862694300518 -0.520930695459845 -0.4752 -0.7722 2144645 PK04_098174 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8ccccc18 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 I17 compound treatment -0.173 -0.152 -0.36 -0.357 -0.348 -0.96 -0.27 -0.234862694300518 -0.483848307548826 -1.0378 -0.9186 2141116 PK04_098175 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)O)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 I18 compound treatment -0.226 -0.205 -0.48 -0.259 -0.25 -0.69 -0.2 -0.164862694300518 -0.339639021228197 -0.8711 -0.9621 2142097 PK04_098176 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CCC(C(=O)OC)C(=O)OC)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 I19 compound treatment -0.125 -0.104 -0.24 -0.095 -0.0861 -0.24 -0.225 -0.189862694300518 -0.391142337771279 -0.5034 -0.9713 2141442 PK04_098177 OCCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)Nc8nc9ccccc9s8)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 I20 compound treatment -0.231 -0.21 -0.49 0.0 0.00894 0.02 0.526 0.561137305699482 1.1560172911829 0.3966 0.3154 2142005 PK04_098178 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CCNC(=O)N)ccc17 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 I21 mock treatment -0.261 -0.24 -0.56 0.095 0.104 0.29 -0.161 -0.125862694300518 -0.259293847420989 -0.3106 -0.4544 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 I22 mock treatment 0.043 0.0641 0.15 -0.182 -0.173 -0.48 -0.222 -0.186862694300518 -0.384961939786109 -0.4097 -0.6502 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 I23 compound treatment 0.0 0.0211 0.05 0.211 0.22 0.6 0.179 0.214137305699482 0.441151257564924 0.6323 0.8432 2141137 PK04_098179 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)O)[C@]24C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 I24 compound treatment -0.056 -0.0349 -0.08 0.208 0.217 0.6 0.278 0.313137305699482 0.645104391075528 0.6692 0.7586 2144905 PK04_098180 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9ccccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 J01 compound treatment -0.25 -0.229 -0.54 0.0 0.00894 0.02 -0.079 -0.0438626943005181 -0.0903629691596807 -0.3489 -0.6383 2142853 PK04_098181 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CC%10=CCCCC%10)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 J02 compound treatment -0.115 -0.0939 -0.22 -0.059 -0.0501 -0.14 -0.169 -0.133862694300518 -0.275774908714775 -0.3661 -0.9657 2141434 PK04_098182 COc1cc2CCN(Cc2cc1OC)C(=O)[C@H]3[C@H]4N([C@@H](c5ccc(O)cc5)[C@]36C(=O)Nc7ccc(C#CCNC(=O)N)cc76)[C@@H]([C@@H](OC4=O)c8ccccc8)c9ccccc9 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 J03 compound treatment -0.233 -0.212 -0.5 0.059 0.0679 0.19 -0.135 -0.0998626943005181 -0.205730398216184 -0.2988 -0.5236 2142925 PK04_098183 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#Cc8ccc(OC)cc8)ccc17 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 J04 compound treatment -0.028 -0.00688 -0.02 -0.167 -0.158 -0.43 1.487 1.52213730569948 2.54572283187414 1.2097 0.4684 2141810 PK04_098184 Oc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)NCC=C)[C@]24C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 J05 mock treatment -0.528 -0.507 -1.19 -0.158 -0.149 -0.41 0.405 0.440137305699482 0.906741239114384 -0.4014 -0.2585 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 J06 mock treatment -0.036 -0.0149 -0.04 -0.091 -0.0821 -0.23 -0.294 -0.258862694300518 -0.533291491430185 -0.4583 -0.7901 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 J07 compound treatment -0.136 -0.115 -0.27 -0.13 -0.121 -0.33 0.143 0.178137305699482 0.366986481742886 -0.1362 -0.2414 2143253 PK04_098185 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 J08 compound treatment 0.0 0.0211 0.05 0.333 0.342 0.94 -0.116 -0.0808626943005181 -0.166587877643442 0.475 0.4971 2141219 PK04_098186 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)NC[C@H](O)c4ccccc4)[C@@]25C(=O)Nc6ccc(C#CC7=CCCCC7)cc65)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 J09 compound treatment 0.125 0.146 0.34 -0.091 -0.0821 -0.23 -0.484 -0.448862694300518 -0.924716697157607 -0.4656 -0.4601 2142945 PK04_098187 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CCNC(=O)N)ccc17 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 J10 compound treatment 0.2 0.221 0.52 0.038 0.0469 0.13 -0.255 -0.219862694300518 -0.452946317622977 0.1133 0.1614 2141450 PK04_098188 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NC[C@H](O)c8ccccc8)c2c1)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 J11 compound treatment 0.143 0.164 0.39 0.0 0.00894 0.02 0.056 0.0911373056994819 0.187754940172961 0.3455 0.8034 2144285 PK04_098189 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CCCO)ccc17 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 J12 compound treatment 0.2 0.221 0.52 0.0 0.00894 0.02 0.192 0.227137305699482 0.467932982167327 0.5847 0.8351 2141139 PK04_098190 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)O)[C@]24C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 J13 compound treatment -0.24 -0.219 -0.51 0.0 0.00894 0.02 -0.111 -0.0758626943005181 -0.156287214334825 -0.3733 -0.6931 2143473 PK04_098191 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CC9=CCCCC9)ccc18 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 J14 compound treatment -0.115 -0.0939 -0.22 -0.118 -0.109 -0.3 -0.196 -0.160862694300518 -0.331398490581304 -0.4919 -0.9869 2144013 PK04_098192 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCC(C(=O)OC)C(=O)OC)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 J15 compound treatment 0.121 0.142 0.33 -0.062 -0.0531 -0.15 -0.184 -0.148862694300518 -0.306676898640624 -0.0682 -0.1431 2142837 PK04_098193 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CC9=CCCCC9)ccc18 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 J16 compound treatment -0.294 -0.273 -0.64 0.136 0.145 0.4 0.462 0.497137305699482 1.02416880083261 0.4506 0.3541 2141784 PK04_098194 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCN(CC8)c9ncccn9)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 J17 compound treatment -0.624 -0.603 -1.42 -0.211 -0.202 -0.56 -0.319 -0.283862694300518 -0.584794807973267 -1.477 -0.9053 2144425 PK04_098195 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CC8=CCCCC8)ccc17 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 J18 compound treatment -0.088 -0.0669 -0.16 0.364 0.373 1.02 -0.178 -0.142862694300518 -0.294316102670285 0.3309 0.307 2141332 PK04_098196 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccccc6OCCO)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)Nc9nc%10ccccc%10s9)c3c2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 J19 compound treatment -0.264 -0.243 -0.57 0.048 0.0569 0.16 -0.12 -0.0848626943005181 -0.174828408290335 -0.3405 -0.5512 2143957 PK04_098197 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCCO)ccc18 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 J20 compound treatment 1.133 1.15 2.55 0.955 0.964 2.65 0.676 0.711137305699482 1.46503719044139 3.8487 0.972 2141933 PK04_098198 Oc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)N4CCCCCCC4)[C@]25C(=O)Nc6ccccc65)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 J21 mock treatment -0.056 -0.0349 -0.08 0.2 0.209 0.57 0.095 0.130137305699482 0.268100113980169 0.4389 0.6869 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 J22 mock treatment 0.0 0.0211 0.05 0.045 0.0539 0.15 -0.421 -0.385862694300518 -0.794928339469041 -0.3447 -0.4255 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 J23 compound treatment 0.0 0.0211 0.05 -0.172 -0.163 -0.45 0.111 0.146137305699482 0.301062236567742 -0.0562 -0.1036 2144049 PK04_098199 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CC%10(O)CCCCCC%10)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 J24 compound treatment -0.045 -0.0239 -0.06 0.49 0.499 1.37 0.067 0.102137305699482 0.210416399451917 0.8806 0.6343 2141196 PK04_098200 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)N4CCCCCCC4)[C@@]25C(=O)Nc6ccc(C#CC7(O)CCCCCC7)cc65)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 K01 compound treatment -0.05 -0.0289 -0.07 0.211 0.22 0.6 0.048 0.0831373056994819 0.171273878879175 0.4086 0.6467 2141522 PK04_098201 COc1cc2CCN(Cc2cc1OC)C(=O)[C@@H]3[C@@H]4N([C@H](c5ccc(OCCO)cc5)[C@@]36C(=O)Nc7ccc(C#CCNC(=O)N)cc76)[C@H]([C@H](OC4=O)c8ccccc8)c9ccccc9 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 K02 compound treatment 0.3 0.321 0.76 0.412 0.421 1.16 0.048 0.0831373056994819 0.171273878879175 1.2028 0.8641 2142617 PK04_098202 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 K03 compound treatment -0.217 -0.196 -0.46 -0.211 -0.202 -0.56 0.15 0.185137305699482 0.381407410374949 -0.3664 -0.4489 2141439 PK04_098203 OCCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NC[C@H](O)c8ccccc8)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 K04 compound treatment 0.136 0.157 0.37 0.25 0.259 0.71 -0.057 -0.0218626943005181 -0.0450400506017686 0.5982 0.7449 2143329 PK04_098204 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCCO)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 K05 compound treatment -0.226 -0.205 -0.48 0.115 0.124 0.34 0.357 0.392137305699482 0.807854871351667 0.3848 0.3846 2141725 PK04_098205 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)NC[C@H](O)c4ccccc4)[C@]25C(=O)Nc6ccc(C#CC7(O)CCCCCC7)cc65)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 K06 compound treatment 0.1 0.121 0.28 0.043 0.0519 0.14 0.421 0.456137305699482 0.939703361701956 0.7894 0.7956 2142973 PK04_098206 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCNC(=O)N)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 K07 mock treatment -0.687 -0.666 -1.57 0.0 0.00894 0.02 -0.618 -0.582862694300518 -1.20077447382853 -1.5835 -0.8022 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 K08 mock treatment -0.15 -0.129 -0.3 -0.083 -0.0741 -0.2 -0.429 -0.393862694300518 -0.811409400762827 -0.761 -0.8553 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 K09 compound treatment 0.167 0.188 0.44 0.077 0.0859 0.24 -0.368 -0.332862694300518 -0.685741308397707 -0.0041 -0.0048 2141136 PK04_098207 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccccc5OCCO)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)O)c2c1)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 K10 compound treatment 0.0 0.0211 0.05 -0.179 -0.17 -0.47 0.263 0.298137305699482 0.614202401149679 0.1135 0.1468 2143005 PK04_098208 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CCCO)ccc17 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 K11 compound treatment 0.267 0.288 0.68 0.13 0.139 0.38 0.2 0.235137305699482 0.484414043461113 0.8914 0.9727 2141925 PK04_098209 NC(=O)[C@@H]1[C@@H]2N([C@H](c3ccccc3OCCO)[C@@]14C(=O)Nc5ccccc54)[C@H]([C@H](OC2=O)c6ccccc6)c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 K12 compound treatment -0.05 -0.0289 -0.07 -0.037 -0.0281 -0.08 0.05 0.0851373056994819 0.175394144202622 0.0175 0.0862 2144741 PK04_098210 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9ccccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 K13 compound treatment -0.091 -0.0699 -0.16 -0.421 -0.412 -1.13 -0.333 -0.297862694300518 -0.613636665237392 -1.1029 -0.8495 2141147 PK04_098211 OC(=O)[C@@H]1[C@@H]2N([C@H](c3ccc(O)cc3)[C@@]14C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)[C@H]([C@H](OC2=O)c7ccccc7)c8ccccc8 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 K14 compound treatment 0.167 0.188 0.44 -0.167 -0.158 -0.43 -0.136 -0.100862694300518 -0.207790530877907 -0.1152 -0.1762 2143465 PK04_098212 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CC8=CCCCC8)ccc17 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 K15 mock treatment 0.429 0.45 1.06 0.0 0.00894 0.02 0.15 0.185137305699482 0.381407410374949 0.8457 0.7513 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 K16 mock treatment -0.241 -0.22 -0.52 -0.12 -0.111 -0.31 -0.077 -0.0418626943005181 -0.0862427038362341 -0.5246 -0.8647 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 K17 compound treatment 0.903 0.924 2.17 0.038 0.0469 0.13 -0.157 -0.121862694300518 -0.251053316774096 1.1847 0.5404 2141530 PK04_098213 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)Nc4nc5ccccc5s4)[C@]26C(=O)Nc7ccc(C#CCCO)cc76)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 K18 compound treatment -0.25 -0.229 -0.54 -0.083 -0.0741 -0.2 0.174 0.209137305699482 0.430850594256308 -0.1796 -0.2498 2143169 PK04_098214 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CC%10=CCCCC%10)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 K19 compound treatment -0.467 -0.446 -1.05 -0.31 -0.301 -0.83 -0.208 -0.172862694300518 -0.356120082521983 -1.2888 -0.9322 2141707 PK04_098215 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)N4CCN(CC4)c5ncccn5)[C@]26C(=O)Nc7ccc(C#CCCO)cc76)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 K20 compound treatment 0.0 0.0211 0.05 0.037 0.0459 0.13 -0.229 -0.193862694300518 -0.399382868418172 -0.129 -0.3059 2143073 PK04_098216 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CC9(O)CCCCCC9)ccc18 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 K21 compound treatment -0.526 -0.505 -1.19 -0.5 -0.491 -1.35 1.048 1.08313730569948 2.18119917260732 -0.2054 -0.0727 2141428 PK04_098217 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NC[C@H](O)c8ccccc8)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 K22 compound treatment 0.154 0.175 0.41 0.214 0.223 0.61 0.45 0.485137305699482 0.999447208891932 1.1686 0.9405 2142725 PK04_098218 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CCC(C(=O)OC)C(=O)OC)ccc17 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 K23 mock treatment 0.063 0.0841 0.2 0.043 0.0519 0.14 -0.096 -0.0608626943005181 -0.125385224408976 0.1243 0.453 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 K24 mock treatment -0.455 -0.434 -1.02 -0.214 -0.205 -0.56 -0.75 -0.714862694300518 -1.472711985176 -1.7649 -0.9396 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 L01 compound treatment -0.05 -0.0289 -0.07 0.65 0.659 1.81 0.455 0.490137305699482 1.00974787220055 1.5891 0.7661 2143889 PK04_098219 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 L02 compound treatment 0.0 0.0211 0.05 0.214 0.223 0.61 0.654 0.689137305699482 1.41971427188348 1.202 0.777 2141700 PK04_098220 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)NCC=C)[C@]24C(=O)Nc5ccc(C#CCCO)cc54)C(=O)O[C@@H]([C@@H]3c6ccccc6)c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 L03 compound treatment 0.0 0.0211 0.05 0.0 0.00894 0.02 -0.233 -0.197862694300518 -0.407623399065065 -0.1925 -0.4679 2142733 PK04_098221 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCC(C(=O)OC)C(=O)OC)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 L04 compound treatment 0.091 0.112 0.26 0.093 0.102 0.28 0.0 0.0351373056994819 0.072387511116458 0.3558 0.9088 2141934 PK04_098222 O[C@@H](CNC(=O)[C@@H]1[C@@H]2N([C@H](c3ccc(O)cc3)[C@@]14C(=O)Nc5ccccc54)[C@H]([C@H](OC2=O)c6ccccc6)c7ccccc7)c8ccccc8 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 L05 compound treatment 0.111 0.132 0.31 0.103 0.112 0.31 -0.187 -0.151862694300518 -0.312857296625794 0.1764 0.3281 2143873 PK04_098223 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#Cc9ccc(OC)cc9)ccc18 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 L06 compound treatment -0.121 -0.0999 -0.23 0.077 0.0859 0.24 0.0 0.0351373056994819 0.072387511116458 0.0425 0.1246 2141797 PK04_098224 COc1cc2CCN(Cc2cc1OC)C(=O)[C@@H]3[C@@H]4N([C@H](c5ccc(O)cc5)[C@@]36C(=O)Nc7ccc(C#CCCO)cc76)[C@H]([C@H](OC4=O)c8ccccc8)c9ccccc9 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 L07 mock treatment -0.28 -0.259 -0.61 -0.25 -0.241 -0.66 0.043 0.0781373056994819 0.160973215570559 -0.6411 -0.7014 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 L08 mock treatment 0.316 0.337 0.79 0.37 0.379 1.04 0.276 0.311137305699482 0.640984125752082 1.4291 0.9806 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 L09 compound treatment -0.111 -0.0899 -0.21 -0.125 -0.116 -0.32 -0.101 -0.0658626943005181 -0.135685887717593 -0.3845 -0.9472 2142957 PK04_098225 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCNC(=O)N)ccc18 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 L10 compound treatment 0.111 0.132 0.31 0.156 0.165 0.45 0.179 0.214137305699482 0.441151257564924 0.6958 0.9874 3413983 PK04_098226 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)c2ccc(Br)cc2)[C@@H]3OC(=O)[C@H](Cc4cccc(Br)c4)C/C=C/C[C@@H](Cc5cccc(Br)c5)C(=O)O[C@@H]13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 L11 compound treatment 0.294 0.315 0.74 -0.103 -0.0941 -0.26 0.04 0.0751373056994819 0.154792817585389 0.3681 0.4601 2142717 PK04_098227 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCC(C(=O)OC)C(=O)OC)ccc18 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 L12 compound treatment 0.0 0.0211 0.05 0.03 0.0389 0.11 0.143 0.178137305699482 0.366986481742886 0.3023 0.7843 3413985 PK04_098228 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)c2c(OC)cccc2OC)[C@@H]3OC(=O)[C@H](Cc4cccc(Br)c4)C/C=C/C[C@@H](Cc5cccc(Br)c5)C(=O)O[C@@H]13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 L13 compound treatment -0.174 -0.153 -0.36 0.045 0.0539 0.15 -0.059 -0.0238626943005181 -0.0491603159252152 -0.1505 -0.3837 2143357 PK04_098229 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCC(C(=O)OC)C(=O)OC)ccc18 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 L14 compound treatment 0.182 0.203 0.48 0.393 0.402 1.1 0.033 0.0681373056994819 0.140371888953326 0.9946 0.8209 3413987 PK04_098230 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccccc2)[C@@H]3OC(=O)[C@H](Cc4cccc(Br)c4)C/C=C/C[C@@H](Cc5cccc(Br)c5)C(=O)O[C@@H]13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 L15 mock treatment -0.267 -0.246 -0.58 0.067 0.0759 0.21 0.103 0.138137305699482 0.284581175273955 -0.0492 -0.0726 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 L16 mock treatment 0.045 0.0661 0.16 0.057 0.0659 0.18 0.408 0.443137305699482 0.912921637099554 0.7215 0.7646 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 L17 compound treatment -0.179 -0.158 -0.37 -0.036 -0.0271 -0.07 -0.116 -0.0808626943005181 -0.166587877643442 -0.3535 -0.8544 2143089 PK04_098231 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CC%10(O)CCCCCC%10)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 L18 compound treatment 0.545 0.566 1.33 0.464 0.473 1.3 -0.167 -0.131862694300518 -0.271654643391329 1.3623 0.7245 3413990 PK04_098232 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2cccc(F)c2)[C@@H]3OC(=O)[C@H](Cc4cccc(Br)c4)C/C=C/C[C@@H](Cc5cccc(Br)c5)C(=O)O[C@@H]13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 L19 compound treatment -0.043 -0.0219 -0.05 0.172 0.181 0.5 0.259 0.294137305699482 0.605961870502786 0.6072 0.773 2144137 PK04_098233 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CC%10=CCCCC%10)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 L20 compound treatment -0.143 -0.122 -0.29 0.129 0.138 0.38 -0.233 -0.197862694300518 -0.407623399065065 -0.182 -0.2908 3413992 PK04_098234 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(OC)cc2)[C@@H]3OC(=O)[C@H](Cc4cccc(Br)c4)C/C=C/C[C@@H](Cc5cccc(Br)c5)C(=O)O[C@@H]13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 L21 compound treatment 0.053 0.0741 0.17 -0.152 -0.143 -0.39 -0.022 0.0131373056994819 0.027064592558546 -0.1107 -0.2568 2143369 PK04_098235 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCC(C(=O)OC)C(=O)OC)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 L22 compound treatment 0.0 0.0211 0.05 -0.118 -0.109 -0.3 0.24 0.275137305699482 0.566819349930044 0.1829 0.2845 3413998 PK04_098236 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc3OCOc3c2)[C@@H]4OC(=O)[C@H](Cc5cccc(Br)c5)C/C=C/C[C@@H](Cc6cccc(Br)c6)C(=O)O[C@@H]14 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 L23 mock treatment -0.579 -0.558 -1.31 -0.353 -0.344 -0.95 -0.692 -0.656862694300518 -1.35322429079605 -2.0848 -0.9886 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 L24 mock treatment -0.143 -0.122 -0.29 -0.037 -0.0281 -0.08 -0.037 -0.0018626943005181 -0.00383739736730313 -0.2123 -0.7149 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 M01 compound treatment -0.233 -0.212 -0.5 0.0 0.00894 0.02 0.078 0.113137305699482 0.233077858730873 -0.139 -0.2524 2141977 PK04_098237 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 M02 compound treatment 0.412 0.433 1.02 0.421 0.43 1.18 -0.25 -0.214862694300518 -0.442645654314361 1.0148 0.6258 2144277 PK04_098238 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCCO)ccc18 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 M03 compound treatment 0.519 0.54 1.27 0.647 0.656 1.8 -0.014 0.0211373056994819 0.0435456538523322 1.7993 0.8158 2143353 PK04_098239 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CCC(C(=O)OC)C(=O)OC)ccc18 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 M04 compound treatment -0.034 -0.0129 -0.03 0.31 0.319 0.88 -0.229 -0.193862694300518 -0.399382868418172 0.2579 0.2676 2142753 PK04_098240 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CC9(O)CCCCCC9)ccc18 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 M05 compound treatment 0.056 0.0771 0.18 -0.133 -0.124 -0.34 0.133 0.168137305699482 0.346385155125654 0.1079 0.208 2142713 PK04_098241 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CCC(C(=O)OC)C(=O)OC)ccc18 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 M06 compound treatment 1.097 1.12 2.51 0.778 0.787 2.16 -0.143 -0.107862694300518 -0.22221145950997 2.5713 0.7738 2143893 PK04_098242 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 M07 compound treatment 0.368 0.389 0.92 -0.091 -0.0821 -0.23 -0.146 -0.110862694300518 -0.22839185749514 0.2665 0.2747 2143173 PK04_098243 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CC%10=CCCCC%10)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 M08 compound treatment -0.091 -0.0699 -0.16 0.143 0.152 0.42 -0.118 -0.0828626943005181 -0.170708142966888 0.0476 0.0991 2143913 PK04_098244 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CCNC(=O)N)ccc18 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 M09 mock treatment 0.091 0.112 0.26 0.0 0.00894 0.02 0.16 0.195137305699482 0.402008736992182 0.3986 0.8279 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 M10 mock treatment -0.087 -0.0659 -0.15 0.217 0.226 0.62 -0.319 -0.283862694300518 -0.584794807973267 -0.0687 -0.0792 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 M11 compound treatment 0.133 0.154 0.36 0.05 0.0589 0.16 -0.032 0.0031373056994819 0.00646326594131324 0.3066 0.7719 2143965 PK04_098245 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CCCO)ccc17 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 M12 compound treatment 0.053 0.0741 0.17 0.222 0.231 0.63 0.111 0.146137305699482 0.301062236567742 0.6409 0.8855 2144453 PK04_098246 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CC%10=CCCCC%10)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 M13 mock treatment -0.289 -0.268 -0.63 -0.389 -0.38 -1.04 -0.122 -0.0868626943005181 -0.178948673613781 -1.0701 -0.868 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 M14 mock treatment -0.638 -0.617 -1.45 -0.1 -0.0911 -0.25 -0.198 -0.162862694300518 -0.33551875590475 -1.176 -0.7786 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 M15 compound treatment -0.04 -0.0189 -0.04 0.176 0.185 0.51 0.436 0.471137305699482 0.970605351627806 0.8281 0.7553 2142065 PK04_098247 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CCC(C(=O)OC)C(=O)OC)ccc17 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 M16 compound treatment -0.25 -0.229 -0.54 -0.029 -0.0201 -0.06 -0.196 -0.160862694300518 -0.331398490581304 -0.534 -0.8414 2143293 PK04_098248 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCNC(=O)N)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 M17 compound treatment 0.206 0.227 0.53 -0.359 -0.35 -0.96 -0.18 -0.144862694300518 -0.298436367993731 -0.4192 -0.3677 2142857 PK04_098249 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CC%10=CCCCC%10)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 M18 compound treatment 0.105 0.126 0.3 0.125 0.134 0.37 0.0 0.0351373056994819 0.072387511116458 0.4256 0.8899 2142613 PK04_098250 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 M19 compound treatment -0.167 -0.146 -0.34 -0.095 -0.0861 -0.24 0.202 0.237137305699482 0.48853430878456 -0.0526 -0.0819 2142697 PK04_098251 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CCCO)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 M20 compound treatment 0.08 0.101 0.24 -0.136 -0.127 -0.35 0.0 0.0351373056994819 0.072387511116458 -0.0224 -0.0523 2144821 PK04_098252 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9ccccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 M21 compound treatment -0.433 -0.412 -0.97 -0.042 -0.0331 -0.09 -0.2 -0.164862694300518 -0.339639021228197 -0.8079 -0.7838 2142965 PK04_098253 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CCNC(=O)N)ccc17 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 M22 compound treatment 0.35 0.371 0.87 0.227 0.236 0.65 -0.05 -0.0148626943005181 -0.0306191219697057 0.8607 0.7912 2144777 PK04_098254 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9ccccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 M23 compound treatment -0.071 -0.0499 -0.12 0.045 0.0539 0.15 0.474 0.509137305699482 1.04889039277329 0.6234 0.5849 2141143 PK04_098255 OCCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)O)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 M24 compound treatment -0.111 -0.0899 -0.21 0.077 0.0859 0.24 0.1 0.135137305699482 0.278400777288785 0.175 0.4148 2144937 PK04_098256 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9ccccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 N01 compound treatment -0.292 -0.271 -0.64 -0.125 -0.116 -0.32 -0.083 -0.0478626943005181 -0.0986034998065738 -0.609 -0.8465 2144901 PK04_098257 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9ccccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 N02 compound treatment -0.13 -0.109 -0.26 0.0 0.00894 0.02 -0.121 -0.0858626943005181 -0.176888540952058 -0.2358 -0.7552 3413999 PK04_098258 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(Br)cc2)[C@@H]3OC(=O)[C@H](Cc4cccc(Br)c4)C/C=C/C[C@@H](Cc5cccc(Br)c5)C(=O)O[C@@H]13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 N03 compound treatment 0.458 0.479 1.13 0.118 0.127 0.35 -0.148 -0.112862694300518 -0.232512122818587 0.7179 0.597 2143297 PK04_098259 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CCNC(=O)N)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 N04 compound treatment -0.273 -0.252 -0.59 -0.045 -0.0361 -0.1 -0.208 -0.172862694300518 -0.356120082521983 -0.6049 -0.8662 3414005 PK04_098260 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(C#N)cc2)[C@@H]3OC(=O)[C@H](Cc4cccc(Br)c4)C/C=C/C[C@@H](Cc5cccc(Br)c5)C(=O)O[C@@H]13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 N05 compound treatment -0.146 -0.125 -0.29 0.526 0.535 1.47 0.571 0.606137305699482 1.24872326096045 1.4 0.7176 2142017 PK04_098261 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CCNC(=O)N)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 N06 compound treatment -0.04 -0.0189 -0.04 -0.05 -0.0411 -0.11 -0.474 -0.438862694300518 -0.904115370540374 -0.6128 -0.6717 3188747 PK04_098262 CCOC(=O)[C@H]1C/C=C/C[C@H](C(=O)OCC)C(=O)O[C@H]2[C@H](OC(=O)CCc3ccccc3)[C@@H](CO)O[C@H](OC)[C@@H]2OC1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 N07 compound treatment -0.167 -0.146 -0.34 0.048 0.0569 0.16 -0.25 -0.214862694300518 -0.442645654314361 -0.3634 -0.6248 2143017 PK04_098263 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CCCO)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 N08 compound treatment 0.0 0.0211 0.05 0.167 0.176 0.48 0.6 0.635137305699482 1.30846710815042 1.0632 0.7617 3188748 PK04_098264 CCOC(=O)[C@H]1C/C=C/C[C@H](C(=O)OCC)C(=O)O[C@H]2[C@H](OC(=O)c3ccc(Br)cc3)[C@@H](CO)O[C@H](OC)[C@@H]2OC1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 N09 mock treatment 0.222 0.243 0.57 0.107 0.116 0.32 0.0 0.0351373056994819 0.072387511116458 0.5559 0.844 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 N10 mock treatment -0.071 -0.0499 -0.12 -0.045 -0.0361 -0.1 0.0 0.0351373056994819 0.072387511116458 -0.0832 -0.4898 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 N11 compound treatment 0.143 0.164 0.39 -0.051 -0.0421 -0.12 -0.105 -0.0698626943005181 -0.143926418364486 0.0731 0.1708 2144265 PK04_098265 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CCCO)ccc17 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 N12 compound treatment -0.091 -0.0699 -0.16 -0.058 -0.0491 -0.13 0.074 0.109137305699482 0.22483732808398 -0.0429 -0.1387 3069249 PK04_098266 CCOC(=O)[C@H]1C/C=C/C[C@H](C(=O)OCC)C(=O)O[C@H]2[C@H](OC(=O)c3c(OC)cccc3OC)[C@@H](CO)O[C@H](OC)[C@@H]2OC1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 N13 mock treatment 0.192 0.213 0.5 0.0 0.00894 0.02 0.053 0.0881373056994819 0.181574542187792 0.4085 0.7652 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 N14 mock treatment 0.346 0.367 0.86 -0.059 -0.0501 -0.14 0.108 0.143137305699482 0.294881838582572 0.5895 0.6387 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 N15 compound treatment 0.731 0.752 1.77 -0.167 -0.158 -0.43 -0.233 -0.197862694300518 -0.407623399065065 0.5354 0.2868 2143165 PK04_098267 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CC8=CCCCC8)ccc17 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 N16 compound treatment 0.074 0.0951 0.22 0.087 0.0959 0.26 -0.226 -0.190862694300518 -0.393202470433002 0.0544 0.1038 3188751 PK04_098268 CCOC(=O)[C@H]1C/C=C/C[C@H](C(=O)OCC)C(=O)O[C@H]2[C@H](OC(=O)Nc3ccccc3)[C@@H](CO)O[C@H](OC)[C@@H]2OC1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 N17 compound treatment -0.419 -0.398 -0.94 -0.19 -0.181 -0.5 -0.217 -0.181862694300518 -0.374661276477493 -1.0439 -0.9286 2144365 PK04_098269 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CC8(O)CCCCCC8)ccc17 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 N18 compound treatment -0.024 -0.00288 -0.01 0.091 0.0999 0.27 1.188 1.22313730569948 2.31193392020125 1.4894 0.6397 3188752 PK04_098270 CCOC(=O)[C@H]1C/C=C/C[C@H](C(=O)OCC)C(=O)O[C@H]2[C@H](OC(=O)Nc3cccc(F)c3)[C@@H](CO)O[C@H](OC)[C@@H]2OC1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 N19 compound treatment 0.214 0.235 0.55 0.138 0.147 0.4 -0.036 -8.62694300518101E-4 -0.00177726470557985 0.5514 0.8052 2142105 PK04_098271 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CC8(O)CCCCCC8)ccc17 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 N20 compound treatment 0.067 0.0881 0.21 0.13 0.139 0.38 0.333 0.368137305699482 0.758411687470308 0.778 0.8901 3068687 PK04_098272 CCOC(=O)[C@H]1C/C=C/C[C@H](C(=O)OCC)C(=O)O[C@H]2[C@H](OC(=O)Nc3ccc(OC)cc3)[C@@H](CO)O[C@H](OC)[C@@H]2OC1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 N21 compound treatment -0.312 -0.291 -0.68 -0.13 -0.121 -0.33 -0.421 -0.385862694300518 -0.794928339469041 -1.0461 -0.9507 2144245 PK04_098273 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CCNC(=O)N)ccc17 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 N22 compound treatment 0.143 0.164 0.39 -0.091 -0.0821 -0.23 0.588 0.623137305699482 1.28374551620974 0.8339 0.6134 3068689 PK04_098274 CCOC(=O)[C@H]1C/C=C/C[C@H](C(=O)OCC)C(=O)O[C@H]2[C@H](OC(=O)Nc3ccc4OCOc4c3)[C@@H](CO)O[C@H](OC)[C@@H]2OC1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 N23 compound treatment -0.071 -0.0499 -0.12 -0.138 -0.129 -0.35 -0.143 -0.107862694300518 -0.22221145950997 -0.4008 -0.9221 2143153 PK04_098275 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CC9=CCCCC9)ccc18 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 N24 compound treatment -0.182 -0.161 -0.38 0.295 0.304 0.84 0.36 0.395137305699482 0.814035269336837 0.7337 0.5983 3188876 PK04_098276 CCOC(=O)[C@H]1C/C=C/C[C@H](C(=O)OCC)C(=O)O[C@H]2[C@H](OC(=O)Nc3ccc(Br)cc3)[C@@H](CO)O[C@H](OC)[C@@H]2OC1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 O01 compound treatment 0.522 0.543 1.28 0.1 0.109 0.3 0.211 0.246137305699482 0.507075502740069 1.2032 0.8553 2143373 PK04_098277 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCC(C(=O)OC)C(=O)OC)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 O02 compound treatment 0.105 0.126 0.3 0.0 0.00894 0.02 0.292 0.327137305699482 0.673946248339654 0.5746 0.7799 2142209 PK04_098278 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CC%10=CCCCC%10)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 O03 compound treatment -0.261 -0.24 -0.56 0.0 0.00894 0.02 0.947 0.982137305699482 2.0233331417684 0.8566 0.4077 2144345 PK04_098279 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CC8(O)CCCCCC8)ccc17 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 O04 compound treatment 0.08 0.101 0.24 0.654 0.663 1.82 -0.053 -0.0178626943005181 -0.0367995199548755 1.1678 0.6356 2142673 PK04_098280 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CCCO)ccc18 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 O05 compound treatment -0.167 -0.146 -0.34 0.583 0.592 1.63 -0.314 -0.278862694300518 -0.57449414466465 0.4092 0.2327 2143977 PK04_098281 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CCCO)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 O06 compound treatment -0.25 -0.229 -0.54 0.292 0.301 0.83 0.13 0.165137305699482 0.340204757140484 0.363 0.3477 2142077 PK04_098282 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCC(C(=O)OC)C(=O)OC)ccc18 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 O07 compound treatment -0.625 -0.604 -1.42 -0.704 -0.695 -1.91 -0.557 -0.521862694300518 -1.07510638146341 -2.5435 -0.9739 2141985 PK04_098283 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CCNC(=O)N)ccc17 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 O08 compound treatment 0.0 0.0211 0.05 0.167 0.176 0.48 0.087 0.122137305699482 0.251619052686383 0.4531 0.8279 2143485 PK04_098284 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CC8=CCCCC8)ccc17 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 O09 compound treatment 0.4 0.421 0.99 0.292 0.301 0.83 0.19 0.225137305699482 0.46381271684388 1.3172 0.9606 2144665 PK04_098285 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9ccccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 O10 compound treatment 0.438 0.459 1.08 0.071 0.0799 0.22 0.238 0.273137305699482 0.562699084606597 1.0753 0.8689 2143273 PK04_098286 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CCNC(=O)N)ccc18 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 O11 mock treatment 0.059 0.0801 0.19 0.0 0.00894 0.02 -0.161 -0.125862694300518 -0.259293847420989 -0.0267 -0.0831 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 O12 mock treatment -0.05 -0.0289 -0.07 0.0 0.00894 0.02 -0.25 -0.214862694300518 -0.442645654314361 -0.2806 -0.6256 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 O13 compound treatment -0.55 -0.529 -1.24 -0.4 -0.391 -1.07 -0.421 -0.385862694300518 -0.794928339469041 -1.7977 -0.9844 2144773 PK04_098287 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7ccccc17 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 O14 compound treatment 0.368 0.389 0.92 0.079 0.0879 0.24 0.545 0.580137305699482 1.19515981175564 1.358 0.8907 2143945 PK04_098288 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CCCO)ccc17 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 O15 compound treatment 0.143 0.164 0.39 0.053 0.0619 0.17 0.095 0.130137305699482 0.268100113980169 0.476 0.9521 2144317 PK04_098289 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCC(C(=O)OC)C(=O)OC)ccc18 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 O16 compound treatment 0.48 0.501 1.18 0.345 0.354 0.97 0.185 0.220137305699482 0.453512053535264 1.5039 0.9434 2143905 PK04_098290 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CCNC(=O)N)ccc17 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 O17 compound treatment -0.1 -0.0789 -0.19 0.36 0.369 1.01 -0.034 0.00113730569948189 0.00234300061786669 0.4795 0.4653 2143917 PK04_098291 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCNC(=O)N)ccc18 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 O18 compound treatment -0.227 -0.206 -0.48 -0.5 -0.491 -1.35 -0.368 -0.332862694300518 -0.685741308397707 -1.4546 -0.9153 2144253 PK04_098292 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCNC(=O)N)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 O19 compound treatment 0.059 0.0801 0.19 -0.161 -0.152 -0.42 0.459 0.494137305699482 1.01798840284744 0.4553 0.4078 2144105 PK04_098293 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CC8=CCCCC8)ccc17 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 O20 compound treatment 0.188 0.209 0.49 -0.042 -0.0331 -0.09 0.577 0.612137305699482 1.26108405693079 0.9597 0.7074 2144293 PK04_098294 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCCO)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 O21 compound treatment 0.105 0.126 0.3 0.038 0.0469 0.13 -0.13 -0.0948626943005181 -0.195429734907568 0.1329 0.3517 2142997 PK04_098295 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCCO)ccc18 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 O22 compound treatment -0.189 -0.168 -0.39 0.0 0.00894 0.02 -0.045 -0.0098626943005181 -0.0203184586610893 -0.2256 -0.5693 2144737 PK04_098296 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9ccccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 O23 compound treatment -0.467 -0.446 -1.05 -0.304 -0.295 -0.81 -0.682 -0.646862694300518 -1.33262296417882 -1.8431 -0.9805 2141452 PK04_098297 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N)c2c1)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 O24 compound treatment -0.238 -0.217 -0.51 -0.067 -0.0581 -0.16 -0.3 -0.264862694300518 -0.545652287400524 -0.7017 -0.9186 2142677 PK04_098298 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCCO)ccc18 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 P01 compound treatment -0.182 -0.161 -0.38 -0.182 -0.173 -0.48 0.098 0.133137305699482 0.274280511965339 -0.3347 -0.502 2144005 PK04_098299 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CCC(C(=O)OC)C(=O)OC)ccc17 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 P02 compound treatment 0.125 0.146 0.34 0.552 0.561 1.54 -0.083 -0.0478626943005181 -0.0986034998065738 1.0314 0.6519 3068772 PK04_098300 CCOC(=O)[C@H]1C/C=C/C[C@H](C(=O)OCC)C(=O)O[C@H]2[C@H](OC(=O)Nc3ccc(C#N)cc3)[C@@H](CO)O[C@H](OC)[C@@H]2OC1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 P03 compound treatment 0.194 0.215 0.51 0.333 0.342 0.94 -0.071 -0.0358626943005181 -0.0738819078658945 0.792 0.7403 2142593 PK04_098301 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#Cc9ccc(OC)cc9)ccc18 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 P04 compound treatment 0.455 0.476 1.12 0.323 0.332 0.91 0.404 0.439137305699482 0.904681106452661 1.6956 0.9948 3000699 PK04_098302 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)CCc2ccccc2)[C@H](OC(=O)c3cc4ccccc4[nH]3)[C@H]1OC(=O)c5cc6ccccc6[nH]5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 P05 compound treatment 0.231 0.252 0.59 -0.109 -0.1 -0.27 0.045 0.0801373056994819 0.165093480894005 0.279 0.4138 2144921 PK04_098303 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8ccccc18 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 P06 compound treatment -0.258 -0.237 -0.56 0.088 0.0969 0.27 -0.137 -0.101862694300518 -0.209850663539631 -0.2891 -0.4432 3000700 PK04_098304 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)c2ccc(Br)cc2)[C@H](OC(=O)c3cc4ccccc4[nH]3)[C@H]1OC(=O)c5cc6ccccc6[nH]5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 P07 compound treatment 0.162 0.183 0.43 0.067 0.0759 0.21 0.044 0.0791373056994819 0.163033348232282 0.4633 0.9163 2143937 PK04_098305 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CCNC(=O)N)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 P08 compound treatment 0.15 0.171 0.4 0.065 0.0739 0.2 -0.033 0.0021373056994819 0.00440313327958996 0.3523 0.7812 3000701 PK04_098306 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)c2c(OC)cccc2OC)[C@H](OC(=O)c3cc4ccccc4[nH]3)[C@H]1OC(=O)c5cc6ccccc6[nH]5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 P09 compound treatment -0.167 -0.146 -0.34 0.156 0.165 0.45 -0.357 -0.321862694300518 -0.663079849118751 -0.3193 -0.3656 2144785 PK04_098307 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9ccccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 P10 compound treatment 0.0 0.0211 0.05 0.345 0.354 0.97 -0.038 -0.0028626943005181 -0.00589753002902641 0.5868 0.6025 3089322 PK04_098308 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccccc2)[C@H](OC(=O)c3cc4ccccc4[nH]3)[C@H]1OC(=O)c5cc6ccccc6[nH]5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 P11 mock treatment -0.333 -0.312 -0.73 0.314 0.323 0.89 -0.417 -0.381862694300518 -0.786687808822148 -0.3655 -0.2621 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 P12 mock treatment 0.0 0.0211 0.05 0.222 0.231 0.63 -0.143 -0.107862694300518 -0.22221145950997 0.2668 0.3957 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 P13 compound treatment -0.261 -0.24 -0.56 0.027 0.0359 0.1 -0.174 -0.138862694300518 -0.286075572023392 -0.434 -0.6777 2144213 PK04_098309 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 P14 compound treatment -0.087 -0.0659 -0.15 0.107 0.116 0.32 -0.009 0.0261373056994819 0.0538463171609486 0.1255 0.3503 3089323 PK04_098310 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2cccc(F)c2)[C@H](OC(=O)c3cc4ccccc4[nH]3)[C@H]1OC(=O)c5cc6ccccc6[nH]5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 P15 compound treatment -0.473 -0.452 -1.06 0.552 0.561 1.54 -0.346 -0.310862694300518 -0.640418389839795 -0.0936 -0.0473 2144225 PK04_098311 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CCNC(=O)N)ccc17 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 P16 compound treatment 0.0 0.0211 0.05 -0.171 -0.162 -0.45 0.452 0.487137305699482 1.00356747421538 0.351 0.3194 3000703 PK04_098312 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(OC)cc2)[C@H](OC(=O)c3cc4ccccc4[nH]3)[C@H]1OC(=O)c5cc6ccccc6[nH]5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 P17 compound treatment 0.231 0.252 0.59 -0.114 -0.105 -0.29 0.136 0.171137305699482 0.352565553110823 0.3793 0.5072 2141953 PK04_098313 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#Cc9ccc(OC)cc9)ccc18 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 P18 compound treatment -0.069 -0.0479 -0.11 -0.088 -0.0791 -0.22 -0.025 0.0101373056994819 0.0208841945733762 -0.1784 -0.7264 3000704 PK04_098314 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc3OCOc3c2)[C@H](OC(=O)c4cc5ccccc5[nH]4)[C@H]1OC(=O)c6cc7ccccc7[nH]6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 P19 compound treatment -0.04 -0.0189 -0.04 0.25 0.259 0.71 0.839 0.874137305699482 1.80083881430229 1.4249 0.7357 2143337 PK04_098315 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CCCO)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 P20 compound treatment 0.19 0.211 0.5 0.033 0.0419 0.12 -0.284 -0.248862694300518 -0.512690164812952 0.0573 0.0792 3089326 PK04_098316 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(Br)cc2)[C@H](OC(=O)c3cc4ccccc4[nH]3)[C@H]1OC(=O)c5cc6ccccc6[nH]5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 P21 compound treatment 0.158 0.179 0.42 0.118 0.127 0.35 -0.037 -0.0018626943005181 -0.00383739736730313 0.4424 0.8088 2143233 PK04_098317 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#Cc9ccc(OC)cc9)ccc18 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 P22 compound treatment 0.263 0.284 0.67 0.727 0.736 2.02 0.24 0.275137305699482 0.566819349930044 1.8806 0.8533 3089328 PK04_098318 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(C#N)cc2)[C@H](OC(=O)c3cc4ccccc4[nH]3)[C@H]1OC(=O)c5cc6ccccc6[nH]5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 P23 compound treatment 0.0 0.0211 0.05 0.133 0.142 0.39 -0.08 -0.0448626943005181 -0.0924231018214039 0.2005 0.4964 2142969 PK04_098319 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCNC(=O)N)ccc19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2098 P24 compound treatment -0.083 -0.0619 -0.15 0.077 0.0859 0.24 0.724 0.759137305699482 1.56392355820411 0.9552 0.6014 3189006 PK04_098320 CC(C)[Si](OCCCNS(=O)(=O)c1ccc(Br)cc1)(C(C)C)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 A01 mock treatment -0.25 -0.229 -0.54 -0.111 -0.102 -0.28 0.062 0.0971373056994819 0.200115736143301 -0.3572 -0.5589 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 A02 mock treatment 0.185 0.206 0.48 -0.091 -0.0821 -0.23 -0.03 0.0051373056994819 0.0105835312647598 0.1559 0.2915 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 A03 compound treatment 0.192 0.213 0.5 0.125 0.134 0.37 -0.107 -0.0718626943005181 -0.148046683687932 0.4165 0.6514 3076292 SMP2_000001 C[C@H](CCCC(C)(C)O)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 A04 compound treatment -0.364 -0.343 -0.81 -0.056 -0.0471 -0.13 -0.279 -0.243862694300518 -0.502389501504336 -0.8304 -0.8659 170 SMP2_000002 CCCCCCCC[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 A05 compound treatment 0.259 0.28 0.66 -0.226 -0.217 -0.6 -0.037 -0.0018626943005181 -0.00383739736730313 0.0339 0.0381 3076293 SMP2_000003 CN(C)CC/C=C/1\c2ccccc2CC(O)c3ccccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 A06 compound treatment 0.111 0.132 0.31 0.111 0.12 0.33 0.0 0.0351373056994819 0.072387511116458 0.4115 0.897 2153 SMP2_000004 C[C@@H]1[C@@H](OC(=O)/C=C/C=C/c2ccccc2)[C@@]3(OC4(O[C@@H]3[C@@H]5[C@@H]6O[C@]6(CO)[C@@H](O)[C@@]7(O)[C@@H](C=C(C)C7=O)[C@@]15O4)c8ccccc8)C(=C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 A07 compound treatment -0.062 -0.0409 -0.1 0.087 0.0959 0.26 -0.204 -0.168862694300518 -0.34787955187509 -0.1042 -0.2331 3471112 SMP2_000005 CCOC(=O)CCC(=O)OC1C(CC(C)OC1OC2C(C)C(OC3CC(C)(OC)C(O)C(C)O3)C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C(=O)C(C)CC2(C)O)N(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 A08 compound treatment -0.154 -0.133 -0.31 1.091 1.1 2.9 -0.074 -0.0388626943005181 -0.0800623058510643 1.4453 0.496 2199 SMP2_000006 CC(C(C)c1ccc(O)cn1)C(N)C(=O)NC([C@H]2O[C@H]([C@@H](O)[C@H]2O)N3C=CC(=O)CC3=O)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 A09 compound treatment -0.094 -0.0729 -0.17 -0.125 -0.116 -0.32 -0.083 -0.0478626943005181 -0.0986034998065738 -0.34 -0.9061 698 SMP2_000007 NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 A10 compound treatment -0.059 -0.0379 -0.09 0.0 0.00894 0.02 -0.556 -0.520862694300518 -1.07304624880168 -0.6568 -0.6098 3199281 SMP2_000008 CC(=C[C@@H](O)C1=C[C@@H](O)[C@@H]2O[C@@H]2C1=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 A11 compound treatment -0.143 -0.122 -0.29 0.13 0.139 0.38 -0.05 -0.0148626943005181 -0.0306191219697057 0.0372 0.0778 1001979 SMP2_000009 NCCC[C@H](N)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 A12 compound treatment -0.182 -0.161 -0.38 0.682 0.691 1.9 0.0 0.0351373056994819 0.072387511116458 0.9194 0.4746 3199282 SMP2_000010 C[C@@H]1[C@@H](OC(=O)C)[C@]2(OC(=O)C)[C@H]([C@@H]3C=C(CO)C[C@]4(O)[C@@H](C=C(C)C4=O)[C@]13O)C2(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 A13 compound treatment -0.094 -0.0729 -0.17 0.0 0.00894 0.02 0.091 0.126137305699482 0.259859583333276 0.0652 0.2089 1497 SMP2_000011 NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)C2O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@H](N)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 A14 compound treatment -0.184 -0.163 -0.38 0.0 0.00894 0.02 -0.206 -0.170862694300518 -0.351999817198537 -0.4103 -0.7876 1000212 SMP2_000012 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 A15 compound treatment -0.219 -0.198 -0.47 -0.125 -0.116 -0.32 -0.067 -0.0318626943005181 -0.0656413772190014 -0.4908 -0.8639 3199283 SMP2_000013 COC1/C=C\OC2(C)Oc3c(C2=O)c4c(O)cc(NC(=O)\C(=C/C=C\C(C)C(O)C(C)C(O)C(C)C(OC(=O)C)C1C)\C)c(O)c4c(O)c3C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 A16 compound treatment 0.231 0.252 0.59 -0.088 -0.0791 -0.22 0.842 0.877137305699482 1.80701921228746 1.2603 0.6584 2267 SMP2_000014 CO[C@H]1[C@H](O)C(O)[C@@H](OC1CO)n2c3c(Cl)cccc3c4c5C(=O)NC(=O)c5c6c7cccc(Cl)c7[nH]c6c24 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 A17 compound treatment -0.263 -0.242 -0.57 -0.077 -0.0681 -0.19 0.27 0.305137305699482 0.628623329781742 -0.0736 -0.0847 706 SMP2_000015 Nc1ccc(cc1)S(=O)(=O)Nc2cnc3ccccc3n2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 A18 compound treatment 0.0 0.0211 0.05 0.206 0.215 0.59 0.13 0.165137305699482 0.340204757140484 0.5661 0.8283 1098997 SMP2_000016 CCC1(O)C(=O)OCc2c1cc3-c4nc5ccccc5cc4Cn3c2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 A19 compound treatment 0.158 0.179 0.42 -0.125 -0.116 -0.32 0.324 0.359137305699482 0.739870493514799 0.4863 0.5349 1001956 SMP2_000017 CC(C)C1N(C)c2cccc3[nH]cc(CC(CO)NC1=O)c23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 A20 compound treatment 0.154 0.175 0.41 0.238 0.247 0.68 -0.288 -0.252862694300518 -0.520930695459845 0.3288 0.3463 1912779 SMP2_000018 CC(NC(=O)c1ccccc1/N=C/c2c(O)ccc3ccccc23)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 A21 compound treatment -0.316 -0.295 -0.69 -0.304 -0.295 -0.81 -0.231 -0.195862694300518 -0.403503133741618 -1.1016 -0.9656 230 SMP2_000019 CCCCCC(=O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 A22 compound treatment 0.071 0.0921 0.22 0.0 0.00894 0.02 0.31 0.345137305699482 0.711028636250673 0.5498 0.7393 464 SMP2_000020 CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 A23 compound treatment 0.0 0.0211 0.05 0.0 0.00894 0.02 -0.095 -0.0598626943005181 -0.123325091747253 -0.0283 -0.2095 548 SMP2_000021 N[C@H]1C[C@H]([C@H](O)[C@@H]1O)n2cc(I)c3c(N)ncnc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 A24 compound treatment -0.154 -0.133 -0.31 0.381 0.39 1.07 0.0 0.0351373056994819 0.072387511116458 0.4799 0.4291 3199284 SMP2_000022 C/C(=C/CNc1ncnc2[nH]cnc12)/CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 B01 mock treatment -0.13 -0.109 -0.26 0.0 0.00894 0.02 0.171 0.206137305699482 0.424670196271138 0.1115 0.2245 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 B02 mock treatment 0.0 0.0211 0.05 -0.059 -0.0501 -0.14 -0.119 -0.0838626943005181 -0.172768275628612 -0.1505 -0.6648 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 B03 compound treatment 0.077 0.0981 0.23 0.176 0.185 0.51 -0.159 -0.123862694300518 -0.255173582097543 0.2793 0.4552 1001866 SMP2_000023 NC(CCCNC(=N)N)C(=O)CC(Cc1ccccc1)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 B04 compound treatment -0.111 -0.0899 -0.21 0.0 0.00894 0.02 -0.231 -0.195862694300518 -0.403503133741618 -0.3409 -0.7471 3076299 SMP2_000024 C[C@@H]1CCOC(=O)/C=C\C=C/C(=O)O[C@@H]2C[C@@H]3OC4C=C(C)CCC4(COC(=O)[C@H]1O)[C@]2(C)[C@@]53CO5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 B05 compound treatment 0.0 0.0211 0.05 -0.143 -0.134 -0.37 -0.085 -0.0498626943005181 -0.10272376513002 -0.2433 -0.6309 3199377 SMP2_000025 CO[C@@H]1C[C@H](C)O[C@@H](CC[C@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)/C(=C/C[C@H](O)C[C@H]3O[C@@H](CC=C3)C[C@H](OC)[C@@H](C)[C@@H](O)C[C@@H](O)[C@H](C)[C@H](OC(=O)/C(=C/C[C@H](O)C[C@H]4O[C@@H](CC=C4)C[C@H](OC)[C@@H](C)[C@@H](O)C[C@@H](O)[C@@H]2C)/C)[C@@H](C)[C@@H](O)[C@@H](C)CC[C@@H]5C[C@@H](C[C@H](C)O5)OC)/C)C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 B06 compound treatment 0.133 0.154 0.36 0.19 0.199 0.55 0.029 0.0641373056994819 0.132131358306433 0.6012 0.8985 3076300 SMP2_000026 CC1(C)C(O)C2(C)CCC1C2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 B07 compound treatment -0.077 -0.0559 -0.13 0.0 0.00894 0.02 0.321 0.356137305699482 0.733690095529629 0.3619 0.4852 3199378 SMP2_000027 CC(CO)C1CC(O)C2(C)OC3CC4OC5CC6(C)OC7CCC8OC9CC%10(C)OC%11C(CC%10OC9CC(C)C8OC7CC6OC5(C)CC=CC4OC3CC2O1)OC(=O)C=C%11C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 B08 compound treatment 0.071 0.0921 0.22 0.043 0.0519 0.14 1.238 1.27313730569948 2.35498448324399 1.5672 0.6615 3076301 SMP2_000028 Cn1cc(C[C@@H](N)C(=O)O)c2ccccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 B09 compound treatment -0.167 -0.146 -0.34 -0.24 -0.231 -0.63 0.28 0.315137305699482 0.649224656398975 -0.1899 -0.1956 28 SMP2_000029 CNc1ccc2oc(C[C@@H]3OC4(CC[C@@H]3C)O[C@H](C(C)C(=O)c5ccc[nH]5)[C@H](C)C[C@H]4C)nc2c1C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 B10 compound treatment 0.0 0.0211 0.05 -0.095 -0.0861 -0.24 0.059 0.0941373056994819 0.193935338158131 0.0041 0.0133 3199379 SMP2_000030 CC(C)CC(CO)NC(=O)C(CCC(=O)N)NC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)N)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(CCC(=O)N)NC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 B11 compound treatment 0.2 0.221 0.52 -0.062 -0.0531 -0.15 -0.136 -0.100862694300518 -0.207790530877907 0.0962 0.1662 2006 SMP2_000031 O[C@H]1C2OC2[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 B12 compound treatment -0.056 -0.0349 -0.08 0.023 0.0319 0.09 0.2 0.235137305699482 0.484414043461113 0.283 0.567 3076303 SMP2_000032 CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 B13 compound treatment -0.32 -0.299 -0.7 0.0 0.00894 0.02 0.081 0.116137305699482 0.239258256716043 -0.2536 -0.3413 3076304 SMP2_000033 CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C/2\C(=O)Nc3ccc(Cl)cc23)c1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 B14 compound treatment -0.387 -0.366 -0.86 -0.156 -0.147 -0.4 -0.179 -0.143862694300518 -0.296376235332008 -0.9013 -0.905 1000114 SMP2_000034 CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 B15 compound treatment -0.08 -0.0589 -0.14 0.059 0.0679 0.19 -0.392 -0.356862694300518 -0.735184492279066 -0.3966 -0.5144 277 SMP2_000035 OC[C@H]1O[C@H]([C@H](O)[C@H]1O)n2cnc3cc(Cl)c(Cl)cc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 B16 compound treatment -0.136 -0.115 -0.27 0.13 0.139 0.38 -0.1 -0.0648626943005181 -0.133625755055869 -0.0128 -0.0262 3076306 SMP2_000036 CC(=O)c1ccc(cc1O)N2CCOCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 B17 compound treatment -0.393 -0.372 -0.87 0.048 0.0569 0.16 -0.163 -0.127862694300518 -0.263414112744436 -0.5668 -0.6115 2095622 SMP2_000037 CC(=CCC/C(=C/CC/C(=C/Cc1c(O)c2ccccc2oc1=O)/C)/C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 B18 compound treatment -0.138 -0.117 -0.27 -0.034 -0.0251 -0.07 -0.385 -0.349862694300518 -0.720763563647003 -0.6146 -0.7936 1670 SMP2_000038 Nc1nc2n(COC(CO)CO)cnc2c(=O)[nH]1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 B19 compound treatment 0.0 0.0211 0.05 0.045 0.0539 0.15 -0.233 -0.197862694300518 -0.407623399065065 -0.1211 -0.2774 2090 SMP2_000039 CCOC(=O)C(C#N)C1C(=C(N)Oc2ccc(Br)cc12)C(=O)OCC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 B20 compound treatment -0.533 -0.512 -1.2 -0.346 -0.337 -0.93 -0.357 -0.321862694300518 -0.663079849118751 -1.6128 -0.973 1096696 SMP2_000040 Oc1ccc(cc1CC=C)c2cc(CC=C)ccc2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 B21 compound treatment 0.235 0.256 0.6 -0.36 -0.351 -0.96 -0.146 -0.110862694300518 -0.22839185749514 -0.3409 -0.2939 3199380 SMP2_000041 NC1=NC(=O)/C(=C\2/CCNC(=O)c3[nH]c(Br)cc23)/N1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 B22 compound treatment 0.071 0.0921 0.22 0.0 0.00894 0.02 0.056 0.0911373056994819 0.187754940172961 0.2477 0.8607 2137 SMP2_000042 Oc1cc(O)c2c(=O)cc(oc2c1)c3ccc(O)c(O)c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 B23 compound treatment -0.043 -0.0219 -0.05 -0.094 -0.0851 -0.23 0.105 0.140137305699482 0.288701440597402 0.002 0.0054 3104545 SMP2_000043 CC1CC(C)/C=C(/C)\CC(C)C(=O)NC(C)C(=O)N(C)C(Cc2c(Br)[nH]c3ccccc23)C(=O)NC(CC(=O)O1)c4ccc(O)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 B24 compound treatment 0.632 0.653 1.54 0.0 0.00894 0.02 0.04 0.0751373056994819 0.154792817585389 0.9906 0.6414 907437 SMP2_000044 CCCCCCCCCCCCC(=O)N1CCCCC1CNC(=O)[C@@H](N)CCCCN 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 C01 mock treatment -0.12 -0.0989 -0.23 0.0 0.00894 0.02 -0.258 -0.222862694300518 -0.459126715608147 -0.3852 -0.7475 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 C02 mock treatment 0.095 0.116 0.27 0.0 0.00894 0.02 0.067 0.102137305699482 0.210416399451917 0.2934 0.8487 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 C03 compound treatment 0.2 0.221 0.52 0.0 0.00894 0.02 -0.038 -0.0028626943005181 -0.00589753002902641 0.3111 0.5974 907417 SMP2_000045 COc1cc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCc2cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 C04 compound treatment 0.0 0.0211 0.05 -0.146 -0.137 -0.38 -0.178 -0.142862694300518 -0.294316102670285 -0.3587 -0.7464 180 SMP2_000046 CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SCC(N)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 C05 compound treatment -0.077 -0.0559 -0.13 -0.097 -0.0881 -0.24 0.222 0.257137305699482 0.529736962019025 0.0903 0.1512 3199382 SMP2_000047 C[C@@H]1CCC2[C@H](C[C@]3(C)C(=CCC4[C@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)C2[C@H]1C)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 C06 compound treatment -0.081 -0.0599 -0.14 -0.192 -0.183 -0.5 -0.68 -0.644862694300518 -1.32850269885537 -1.1387 -0.7977 3104900 SMP2_000048 C/C(=C\CCC1C=CC(OC1O)C2=CC(=O)OC2O)/CCC3=C(C)CCCC3(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 C07 compound treatment 0.0 0.0211 0.05 0.029 0.0379 0.1 -0.292 -0.256862694300518 -0.529171226106738 -0.2166 -0.4 907313 SMP2_000049 Oc1c(I)cc2c(Oc3c(I)c(O)c(I)cc3C42OC(=O)c5ccccc54)c1I 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 C08 compound treatment 0.25 0.271 0.64 0.387 0.396 1.09 -0.042 -0.00686269430051811 -0.0141380606759195 0.9882 0.7835 3076308 SMP2_000050 CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 C09 compound treatment 0.353 0.374 0.88 0.0 0.00894 0.02 0.263 0.298137305699482 0.614202401149679 0.8769 0.8169 1002910 SMP2_000051 OC(C(O)C(=O)O)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 C10 compound treatment 0.063 0.0841 0.2 0.393 0.402 1.1 0.095 0.130137305699482 0.268100113980169 0.9067 0.786 453 SMP2_000052 COc1cccc(c1N)c2cc(=O)c3ccccc3o2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 C11 compound treatment 0.063 0.0841 0.2 0.133 0.142 0.39 1.115 1.15013730569948 2.24574469796582 1.636 0.7151 3199383 SMP2_000053 C[C@@H]1C[C@H]2[C@@H](CC[C@@H]3C[C@@H](O)CC[C@@]32C)[C@]45O[C@@H]5C[C@@H](C14)c6ccc(=O)oc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 C12 compound treatment -0.048 -0.0269 -0.06 0.333 0.342 0.94 -0.182 -0.146862694300518 -0.302556633317178 0.3313 0.3349 3199384 SMP2_000054 CC[C@H]1OC(=O)C[C@@H](O)C[C@@H](OC[C@]2(C)OC(C)[C@@H](O[C@@]3(C)C[C@@](C)(O)[C@@H](O)C(C)O3)[C@H](C2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C\C(=C/C1CO[C@@H]4OC(C)[C@@H](O)[C@H](OC)C4OC)\C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 C13 compound treatment 0.0 0.0211 0.05 0.13 0.139 0.38 -0.185 -0.149862694300518 -0.308737031302348 0.0709 0.1436 3076309 SMP2_000055 C[C@]12CC[C@H](C3CCC(C)(C)OC3)[C@@]2(C)[C@H](O)C[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5[C@@H](O)C[C@]41C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 C14 compound treatment 0.0 0.0211 0.05 -0.722 -0.713 -1.96 -0.63 -0.594862694300518 -1.2254960657692 -1.8101 -0.7831 222 SMP2_000056 CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 C15 compound treatment -0.087 -0.0659 -0.15 0.304 0.313 0.86 0.038 0.0731373056994819 0.150672552261942 0.494 0.5571 3076310 SMP2_000057 CC1(C)CC[C@H](F)[C@@]2(CO[C@@]3(O)[C@H](O)[C@H]12)[C@@H]4CC[C@@H]5[C@@H](O)[C@@]43C(=O)C5=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 C16 compound treatment 0.08 0.101 0.24 -0.186 -0.177 -0.49 -0.232 -0.196862694300518 -0.405563266403342 -0.3777 -0.5583 3199385 SMP2_000058 OC[C@@H]1C[C@H](N[C@@H]2C=C(CO)[C@@H](O)[C@H](O)[C@H]2O)C(O)C(O)[C@@H]1O[C@@H]3OC(CO)[C@@H](O)[C@H](O)[C@@H]3O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 C17 compound treatment 0.333 0.354 0.83 0.556 0.565 1.55 -0.063 -0.0278626943005181 -0.0574008465721083 1.344 0.7625 1448 SMP2_000059 OC(=O)c1cc(N=Nc2ccc(cc2)S(=O)(=O)Nc3ccccn3)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 C18 compound treatment -0.393 -0.372 -0.87 -0.423 -0.414 -1.14 -1.0 -0.964862694300518 -1.98774515060682 -2.3096 -0.942 31 SMP2_000060 CCCCCCCCCCCCCCC[C@H](O)[C@@H](N)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 C19 compound treatment 0.125 0.146 0.34 -0.774 -0.765 -2.1 0.038 0.0731373056994819 0.150672552261942 -0.9282 -0.4347 95 SMP2_000061 CCCCCC(O)/C=C/C=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 C20 compound treatment 1.647 1.67 3.0 0.879 0.888 2.44 1.048 1.08313730569948 2.18119917260732 4.4011 0.991 2065223 SMP2_000062 CN(C)c1ccc(cc1)C(O)(c2ccccc2)c3ccc(cc3)N(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 C21 compound treatment -0.056 -0.0349 -0.08 0.273 0.282 0.77 0.368 0.403137305699482 0.830516330630623 0.8794 0.7723 3199386 SMP2_000063 CO[C@H]1C[C@H](C)CC2=C(NCC=C)C(=O)C=C(NC(=O)/C(=C\C=C/[C@H](O)[C@@H](OC(=O)N)/C(=C\[C@H](C)[C@H]1O)/C)/C)C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 C22 compound treatment 0.063 0.0841 0.2 -0.062 -0.0531 -0.15 0.419 0.454137305699482 0.93558309637851 0.5702 0.5895 2041 SMP2_000064 OC(=O)CNC(=O)C(CS)Cc1ccccc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 C23 compound treatment 0.125 0.146 0.34 -0.04 -0.0311 -0.09 -0.129 -0.0938626943005181 -0.193369602245844 0.0375 0.093 3076311 SMP2_000065 COc1cc2ccnc3cc[nH]c(c1OC)c23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 C24 compound treatment 0.053 0.0741 0.17 -0.094 -0.0851 -0.23 -0.043 -0.0078626943005181 -0.0161981933376428 -0.0436 -0.1494 907566 SMP2_000066 C/C(=C\CNc1ncnc2n(cnc12)C3OC(CO)[C@@H](O)[C@H]3O)/CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 D01 mock treatment -0.05 -0.0289 -0.07 0.074 0.0829 0.23 0.0 0.0351373056994819 0.072387511116458 0.1341 0.5396 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 D02 mock treatment -0.174 -0.153 -0.36 0.571 0.58 1.59 0.27 0.305137305699482 0.628623329781742 1.0753 0.6143 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 D03 compound treatment -0.318 -0.297 -0.7 0.25 0.259 0.71 0.408 0.443137305699482 0.912921637099554 0.5346 0.3955 3199387 SMP2_000067 CCC1/C=C(/C)\CC(C)CC(OC)C2OC(O)(C(C)CC2OC)C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)C(O)CC1=O)/C(=C/C4CCC(O)C(C4)OC)/C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 D04 compound treatment -0.042 -0.0209 -0.05 -0.054 -0.0451 -0.12 -0.139 -0.103862694300518 -0.213970928863077 -0.2234 -0.8863 907555 SMP2_000068 CC1=C[C@H]2O[C@@H]3C[C@@H](O)C(C)(C43CO4)[C@@]2(CO)CC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 D05 compound treatment 0.08 0.101 0.24 -0.214 -0.205 -0.56 -0.088 -0.0528626943005181 -0.10890416311519 -0.2508 -0.4038 1962 SMP2_000069 CN(CC[C@H](N)CC(=O)N[C@H]1C=C[C@H](O[C@@H]1C(=O)O)n2ccc(N)nc2=O)C(=N)N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 D06 compound treatment -0.212 -0.191 -0.45 -0.152 -0.143 -0.39 -0.049 -0.0138626943005181 -0.0285589893079824 -0.5027 -0.8414 852250 SMP2_000070 C1CCC(NC1)c2cccnc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 D07 compound treatment -0.087 -0.0659 -0.15 0.107 0.116 0.32 1.188 1.22313730569948 2.31193392020125 1.4292 0.6111 3076314 SMP2_000071 O[C@@H]1C=CC(Br)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 D08 compound treatment 0.19 0.211 0.5 -0.079 -0.0701 -0.19 -0.091 -0.0558626943005181 -0.11508456110036 0.1092 0.2003 3076315 SMP2_000072 OC[C@H]1O[C@H](C[C@@H]1O)n2cc(I)c(O)nc2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 D09 compound treatment -0.167 -0.146 -0.34 -0.052 -0.0431 -0.12 0.04 0.0751373056994819 0.154792817585389 -0.1771 -0.4487 3199389 SMP2_000073 CCCCCCCc1c(C)c(O)cc2c3ccccc3[nH]c12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 D10 compound treatment 0.222 0.243 0.57 0.357 0.366 1.01 0.0 0.0351373056994819 0.072387511116458 0.9525 0.8218 3199390 SMP2_000074 COc1ccc(cc1)C(O)(C2CC2)c3cncnc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 D11 compound treatment -0.056 -0.0349 -0.08 -0.2 -0.191 -0.52 -0.185 -0.149862694300518 -0.308737031302348 -0.5287 -0.8604 832324 SMP2_000075 COc1cc(OC)c2c(=O)c(C)c(CC[C@@H](C)[C@@H](C)[C@@H](C)[C@@H](C)/C=C/C=C/C(=C/C)/C)oc2c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 D12 compound treatment -0.05 -0.0289 -0.07 0.407 0.416 1.14 0.242 0.277137305699482 0.57093961525349 0.9503 0.7427 2085117 SMP2_000076 COc1ccc(OC)c2c(=S)c3ccccc3[nH]c12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 D13 compound treatment -0.174 -0.153 -0.36 0.857 0.866 2.38 -0.192 -0.156862694300518 -0.323157959934411 0.9795 0.4034 251 SMP2_000077 Nc1ncnc2n(cnc12)C3(CO)OC(=C)C(O)C3O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 D14 compound treatment 0.043 0.0641 0.15 0.31 0.319 0.88 -0.028 0.0071373056994819 0.0147037965882063 0.6015 0.6764 2007 SMP2_000078 CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](CC1(C)C)Oc3ccc4CC(NC(=O)c5[nH]cc(CC(=O)Nc6cc7ccc(O[C@@H]8OC(C)(C)[C@H](OC)[C@@H](OC(=O)c9ccc(C)[nH]9)[C@H]8O)c(C)c7oc6=O)c5C)C(=O)Oc4c3C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 D15 compound treatment 0.5 0.521 1.23 0.194 0.203 0.56 -0.049 -0.0138626943005181 -0.0285589893079824 1.0132 0.7522 751 SMP2_000079 COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 D16 compound treatment -0.037 -0.0159 -0.04 -0.07 -0.0611 -0.17 -0.231 -0.195862694300518 -0.403503133741618 -0.3514 -0.8012 3076316 SMP2_000080 Oc1cc(ccc1C(=O)c2ccccc2)N3CCOCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 D17 compound treatment -0.034 -0.0129 -0.03 0.317 0.326 0.9 -0.091 -0.0558626943005181 -0.11508456110036 0.4331 0.4794 3076317 SMP2_000081 CO[C@@H]1C[C@@H](CC[C@H]1O)/C=C(\C)/[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@]4(O)O[C@H](C[C@H](C[C@@H](C)C\C(=C/[C@@H](CC=C)C(=O)C[C@H](O)[C@H]2C)\C)OC)[C@H](C[C@H]4C)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 D18 compound treatment 0.233 0.254 0.6 -0.031 -0.0221 -0.06 0.171 0.206137305699482 0.424670196271138 0.5553 0.7547 1392 SMP2_000082 CNC(C)[C@@H]1CC[C@@H](N)[C@@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@@H]3OC[C@](C)(O)[C@H](NC)[C@H]3O)[C@H]2O)O1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 D19 compound treatment 0.148 0.169 0.4 -0.036 -0.0271 -0.07 -0.176 -0.140862694300518 -0.290195837346838 0.0192 0.0386 610 SMP2_000083 O=S(=O)(N1CCCNCC1)c2cccc3cnccc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 D20 compound treatment -0.13 -0.109 -0.26 0.033 0.0419 0.12 -0.147 -0.111862694300518 -0.230451990156863 -0.2144 -0.5901 3076318 SMP2_000084 Oc1nccc2c(cccc12)S(=O)(=O)N3CCCNCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 D21 compound treatment -0.095 -0.0739 -0.17 0.0 0.00894 0.02 0.065 0.100137305699482 0.206296134128471 0.0329 0.1216 616 SMP2_000085 COc1cc(O)c2c(=O)c(OC)c3CC(C)C(C(=O)C)c4c(OC)c(=O)c5c(O)cc(OC)c6c1c2c3c4c56 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 D22 compound treatment -0.526 -0.505 -1.19 -0.548 -0.539 -1.48 -0.679 -0.643862694300518 -1.32644256619365 -2.3067 -0.996 1096695 SMP2_000086 Oc1ccc(CC=C)cc1c2cc(CC=C)ccc2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 D23 compound treatment -0.167 -0.146 -0.34 -0.528 -0.519 -1.43 0.069 0.104137305699482 0.214536664775364 -0.8977 -0.6055 3176136 SMP2_000087 C[C@@H]1C2NCC(C)C[C@H]2O[C@@]31CCC4C5CC=C6CC(O)CCC6(C)C5C(=O)C4=C3C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 D24 compound treatment 0.056 0.0771 0.18 -0.037 -0.0281 -0.08 -0.172 -0.136862694300518 -0.281955306699945 -0.1026 -0.2981 3076319 SMP2_000088 Nc1nc(OCC2CCCCC2)c3[nH]cnc3n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 E01 mock treatment 0.419 0.44 1.04 0.176 0.185 0.51 0.0 0.0351373056994819 0.072387511116458 0.933 0.8073 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 E02 mock treatment 0.211 0.232 0.55 0.0 0.00894 0.02 -0.115 -0.0798626943005181 -0.164527744981719 0.2345 0.4107 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 E03 compound treatment 0.289 0.31 0.73 0.125 0.134 0.37 -0.132 -0.0968626943005181 -0.199550000231014 0.5185 0.6164 445 SMP2_000089 NC(=O)c1cccc(N)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 E04 compound treatment -0.042 -0.0209 -0.05 -0.206 -0.197 -0.54 0.0 0.0351373056994819 0.072387511116458 -0.2992 -0.5455 1057045 SMP2_000090 COC(=O)c1ccc(O)c2nc3c(C=O)c(O)cc(O)c3nc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 E05 compound treatment -0.245 -0.224 -0.53 -0.361 -0.352 -0.97 -0.382 -0.346862694300518 -0.714583165661833 -1.2751 -0.9712 1949 SMP2_000091 NOC(=O)C1=CC(=C(c2ccc(O)c(c2)C(=O)ON)c3ccc(O)c(c3)C(=O)ON)C=CC1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 E06 compound treatment -0.143 -0.122 -0.29 0.188 0.197 0.54 -0.077 -0.0418626943005181 -0.0862427038362341 0.0971 0.157 2180 SMP2_000092 COc1ccc(CNc2nc(NCc3ccc(OC)cc3)c4ncn(C(C)C)c4n2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 E07 compound treatment -0.368 -0.347 -0.82 1.045 1.05 2.83 0.027 0.0621373056994819 0.128011092982986 1.2394 0.4198 1020463 SMP2_000093 Oc1cc2ccc(=O)oc2cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 E08 compound treatment 1.471 1.49 2.87 -0.04 -0.0311 -0.09 -0.155 -0.119862694300518 -0.24693305145065 1.4636 0.5083 3076699 SMP2_000094 CN1CCC[C@H]1CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 E09 compound treatment 0.111 0.132 0.31 0.304 0.313 0.86 0.095 0.130137305699482 0.268100113980169 0.8307 0.8718 1694 SMP2_000095 Oc1ccc(cc1)c2sc3cc(O)ccc3c2C(=O)c4ccc(OCCN5CCCCC5)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 E10 compound treatment 0.0 0.0211 0.05 0.167 0.176 0.48 0.39 0.425137305699482 0.875839249188535 0.8135 0.8121 2345 SMP2_000096 Nc1ncnc2n(ccc12)[C@@H]3O[C@H](CO)[C@H](O)[C@H]3O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 E11 compound treatment 0.067 0.0881 0.21 0.15 0.159 0.44 0.158 0.193137305699482 0.397888471668735 0.6016 0.9608 3199487 SMP2_000097 C[C@@H]1CC[C@@]2(C[C@H](C)C3C(=CCC4[C@@]3(C)C[C@@H](O)C5[C@](C)(CO)[C@@H](O)[C@H](O)C[C@]45C)C2[C@H]1C)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 E12 compound treatment 0.176 0.197 0.46 0.227 0.236 0.65 -0.1 -0.0648626943005181 -0.133625755055869 0.5649 0.6989 2240 SMP2_000098 CC(C)C[C@H](NP(=O)(O)OC1OC(C)C(O)C(O)C1O)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 E13 compound treatment -0.119 -0.0979 -0.23 0.118 0.127 0.35 0.13 0.165137305699482 0.340204757140484 0.2649 0.4915 1000145 SMP2_000099 NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 E14 compound treatment -0.421 -0.4 -0.94 -0.375 -0.366 -1.01 -0.269 -0.233862694300518 -0.481788174887103 -1.402 -0.9609 267 SMP2_000100 CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)C=CC1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 E15 compound treatment 0.192 0.213 0.5 -0.187 -0.178 -0.49 0.524 0.559137305699482 1.15189702585945 0.672 0.4985 1114632 SMP2_000101 CC1OC(OCC2OC(Oc3c(oc4cc(O)cc(O)c4c3=O)c5ccc(O)c(O)c5)C(O)C(O)C2O)C(O)C(O)C1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 E16 compound treatment 0.115 0.136 0.32 0.029 0.0379 0.1 -0.238 -0.202862694300518 -0.417924062373681 0.0038 0.007 1000121 SMP2_000102 C/C(=C\CO)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 E17 compound treatment -0.549 -0.528 -1.24 -0.522 -0.513 -1.41 -0.444 -0.408862694300518 -0.842311390688676 -2.0172 -0.9798 1599897 SMP2_000103 O=c1n2CCc3c([nH]c4ccccc34)-c2nc5ccccc15 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 E18 compound treatment -0.391 -0.37 -0.87 -0.13 -0.121 -0.33 0.088 0.123137305699482 0.253679185348106 -0.548 -0.5676 2354 SMP2_000104 COc1ccc2C3C4[C@H](CC(C)(C)OO[C@H](C=C(C)C)N4c2c1)N5C(=O)[C@@H]6CCCN6C(=O)[C@]5(O)[C@H]3O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 E19 compound treatment 0.059 0.0801 0.19 0.0 0.00894 0.02 0.316 0.351137305699482 0.723389432221013 0.5407 0.7229 1001870 SMP2_000105 C/C(=C/C(=O)O)/C=C/[C@@]1(O)C(=CC(=O)CC1(C)C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 E20 compound treatment 0.667 0.688 1.62 -0.148 -0.139 -0.38 -0.108 -0.0728626943005181 -0.150106816349656 0.6273 0.3756 296 SMP2_000106 Nc1ncnc2N(=CNc21)C3CCCO3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 E21 compound treatment 0.056 0.0771 0.18 0.042 0.0509 0.14 -0.227 -0.191862694300518 -0.395262603094725 -0.0426 -0.0933 600 SMP2_000107 COC(=O)/C=C/c1cc(O)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 E22 compound treatment 0.333 0.354 0.83 -0.103 -0.0941 -0.26 1.269 1.30413730569948 2.38080426994011 1.7063 0.673 2327 SMP2_000108 CCC(C)C1NC2C=Cc3c(cc(nc3C2O)C(=O)OC(C)C(NCC(=O)c4csc(n4)C(NC(=O)c5csc(n5)/C(=C\C)/NC(=O)C(NC(=O)c6csc(n6)C7(CCC(=NC7)c8nc(cs8)C(=O)NC(=C)C(=O)NC(=C)C(=O)N)NC(=C)C(C)NC(=O)C(=C)NCC(C)NC1=O)C(C)O)C(C)(O)C(C)O)c9nccs9)C(C)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 E23 compound treatment 0.333 0.354 0.83 -0.238 -0.229 -0.63 0.333 0.368137305699482 0.758411687470308 0.5555 0.4304 3076759 SMP2_000109 CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 E24 compound treatment -0.364 -0.343 -0.81 -0.043 -0.0341 -0.09 -0.263 -0.227862694300518 -0.469427378916763 -0.7908 -0.8431 3199491 SMP2_000110 C/C=C/C1OC2=C(C(=O)C[C@H](C)O2)C(=O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 F01 mock treatment -0.105 -0.0839 -0.2 0.067 0.0759 0.21 0.611 0.646137305699482 1.33112856742938 0.7751 0.5692 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 F02 mock treatment 0.0 0.0211 0.05 0.0 0.00894 0.02 0.0 0.0351373056994819 0.072387511116458 0.0847 0.9286 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 F03 compound treatment 0.1 0.121 0.28 0.063 0.0719 0.2 -0.248 -0.212862694300518 -0.438525388990914 0.0254 0.0455 907179 SMP2_000111 C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)C(=O)C(O)CC1(C)C)/C=C/C=C(\C)/C=C/C2=C(C)C(=O)C(O)CC2(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 F04 compound treatment 0.25 0.271 0.64 -0.156 -0.147 -0.4 -0.192 -0.156862694300518 -0.323157959934411 -0.0516 -0.0629 3076760 SMP2_000112 COc1cc(O)c2c3oc4cc(O)c(O)cc4c3c(=O)oc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 F05 compound treatment -0.074 -0.0529 -0.12 0.0 0.00894 0.02 -0.222 -0.186862694300518 -0.384961939786109 -0.2799 -0.6906 328 SMP2_000113 C/C=C(/C)\C=C\1/CN=C2N(CCC2(O)C1=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 F06 compound treatment 0.233 0.254 0.6 0.435 0.444 1.22 -0.2 -0.164862694300518 -0.339639021228197 0.8533 0.6094 3076761 SMP2_000114 CNCC/C=C/1\c2ccccc2CC(O)c3ccccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 F07 compound treatment 0.0 0.0211 0.05 -0.048 -0.0391 -0.11 0.107 0.142137305699482 0.292821705920848 0.1358 0.43 3199493 SMP2_000115 CCC/C=C/C=C/C(=O)O[C@H]1\C(=C\C(=O)OC)\C[C@H]2C[C@@H](OC(=O)C[C@H](O)C[C@H]3C[C@H](OC(=O)C)C(C)(C)[C@](O)(C[C@@H]4C/C(=C/C(=O)OC)/C[C@@H](O4)/C=C\C(C)(C)[C@]1(O)O2)O3)[C@@H](C)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 F08 compound treatment 0.143 0.164 0.39 -0.036 -0.0271 -0.07 -0.179 -0.143862694300518 -0.296376235332008 0.0089 0.018 1046629 SMP2_000116 Nc1cc2c3ccccc3ccc2c4ccccc14 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 F09 compound treatment 0.0 0.0211 0.05 1.24 1.25 3.08 -0.19 -0.154862694300518 -0.319037694610964 1.622 0.524 1037664 SMP2_000117 CSCS(=O)CC(CO)NC(=O)C=Cc1c(C)nc(O)nc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 F10 compound treatment -0.313 -0.292 -0.69 0.318 0.327 0.9 0.063 0.0981373056994819 0.202175868805024 0.239 0.208 1943 SMP2_000118 CN[C@H]1[C@@H](O)[C@H]2O[C@H](O[C@@H]3[C@@H](N)C[C@@H](N)[C@H](O)[C@H]3O)[C@H](N)C[C@@H]2O[C@@H]1O[C@@]4(C)O[C@H](CO)[C@@H](N)[C@H](O)[C@H]4O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 F11 compound treatment 0.0 0.0211 0.05 0.125 0.134 0.37 0.167 0.202137305699482 0.416429665624245 0.4816 0.8631 3199494 SMP2_000119 CC[C@@H]1C[C@@]1(NC(=O)C2=C[C@H](CC)C[C@H]3[C@@H]2CCC3=O)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 F12 compound treatment -0.143 -0.122 -0.29 -0.056 -0.0471 -0.13 -0.107 -0.0718626943005181 -0.148046683687932 -0.3257 -0.9368 1320 SMP2_000120 C[C@]1(CC[C@]2(C)CC[C@]3(C)C4=CC=C5C=C(O)C(=O)C=C5[C@]4(C)CC[C@@]3(C)[C@@H]2C1)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 F13 compound treatment 0.19 0.211 0.5 0.188 0.197 0.54 -0.111 -0.0758626943005181 -0.156287214334825 0.5089 0.6777 745 SMP2_000121 CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 F14 compound treatment 0.261 0.282 0.66 0.125 0.134 0.37 -0.25 -0.214862694300518 -0.442645654314361 0.3401 0.3871 2008 SMP2_000122 CC1=C(SCCO)C(=O)c2ccccc2C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 F15 compound treatment 0.0 0.0211 0.05 0.118 0.127 0.35 -0.333 -0.297862694300518 -0.613636665237392 -0.1242 -0.1756 3199495 SMP2_000123 CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)COP(=O)(O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 F16 compound treatment 0.261 0.282 0.66 -0.029 -0.0201 -0.06 0.379 0.414137305699482 0.853177789909579 0.8439 0.7797 3076763 SMP2_000124 Oc1ccc2c(Oc3cc(O)ccc3C42OC(=O)c5ccc(Nc6nc(Cl)nc(Cl)n6)cc54)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 F17 compound treatment -0.036 -0.0149 -0.04 0.0 0.00894 0.02 -0.194 -0.158862694300518 -0.327278225257857 -0.195 -0.5907 1433 SMP2_000125 CS(=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 F18 compound treatment 0.077 0.0981 0.23 0.091 0.0999 0.27 0.345 0.380137305699482 0.783133279410988 0.744 0.8637 1100216 SMP2_000126 CC(=CCCC(C)(OC1OC(COC2OC(CO)C(O)C2O)C(O)C(O)C1O)C3CCC4(C)C3C(O)CC5C6(C)CCC(OC7OC(CO)C(O)C(O)C7OC8OC(CO)C(O)C(O)C8O)C(C)(C)C6CCC54C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 F19 compound treatment -0.143 -0.122 -0.29 -0.125 -0.116 -0.32 -0.227 -0.191862694300518 -0.395262603094725 -0.5779 -0.9908 3000453 SMP2_000127 C[C@@H]1CC2OC(=O)C(=C)C2[C@H](O)[C@@]3(C)[C@H]1C=CC3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 F20 compound treatment -0.125 -0.104 -0.24 -0.25 -0.241 -0.66 0.0 0.0351373056994819 0.072387511116458 -0.4817 -0.6788 3060680 SMP2_000128 Oc1ccccc1N2CC=C(NC2=O)c3cccc(c3)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 F21 compound treatment 0.0 0.0211 0.05 -0.032 -0.0231 -0.06 -0.304 -0.268862694300518 -0.553892818047417 -0.3277 -0.5855 1907753 SMP2_000129 CC[C@@H]1[C@H](C)C[C@@H]2[C@H]3C[C@H]4CCC(=O)C5=C(O)[C@H](CCCNC(=O)/C=C\C[C@@H]4[C@H]3C=C[C@@H]12)NC5=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 F22 compound treatment -0.318 -0.297 -0.7 -0.261 -0.252 -0.69 -0.437 -0.401862694300518 -0.827890462056613 -1.2811 -0.9965 1001972 SMP2_000130 CCCC[C@@H](C)/C=C(\C)/C=C(\C)/C(=O)NC1=C[C@@](O)(\C=C\C=C\C=C\C(=O)NC2=C(O)CCC2=O)[C@@H]3O[C@@H]3C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 F23 compound treatment -0.059 -0.0379 -0.09 -0.154 -0.145 -0.4 0.0 0.0351373056994819 0.072387511116458 -0.2398 -0.5781 3076765 SMP2_000131 CO[C@H]1[C@@H](CC(=O)O[C@H](C)C/C=C\C=C/[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)OC(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 F24 compound treatment -0.364 -0.343 -0.81 -0.231 -0.222 -0.61 -0.211 -0.175862694300518 -0.362300480507153 -1.0271 -0.9561 288 SMP2_000132 C[C@@H]1Cc2c(Cl)cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 G01 mock treatment 0.066 0.0871 0.2 -0.261 -0.252 -0.69 -0.04 -0.0048626943005181 -0.010017795352473 -0.2873 -0.3978 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 G02 mock treatment -0.1 -0.0789 -0.19 0.0 0.00894 0.02 -0.077 -0.0418626943005181 -0.0862427038362341 -0.1427 -0.6926 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 G03 compound treatment 0.19 0.211 0.5 0.033 0.0419 0.12 -0.227 -0.191862694300518 -0.395262603094725 0.1251 0.1939 2407 SMP2_000133 CN1C(=C(O)c2ccccc2S1(=O)=O)C(=O)Nc3ncc(C)s3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 G04 compound treatment 0.464 0.485 1.14 -0.162 -0.153 -0.42 0.088 0.123137305699482 0.253679185348106 0.5625 0.4528 907364 SMP2_000134 CCC(C(=O)NC/C=C\C=C(\C)/C(OC)C(C)C1OC(\C=C/C=C\C=C(\C)/C(=O)c2c(O)cc[nH]c2=O)C(O)C1O)C3(O)OC(\C=C/C=C\C)C(C)(C)C(O)C3O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 G05 compound treatment -0.286 -0.265 -0.62 -0.417 -0.408 -1.12 -0.386 -0.350862694300518 -0.722823696308726 -1.4244 -0.9674 1978 SMP2_000135 OC(=O)/C=C/c1ccc(O)c(O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 G06 compound treatment 0.269 0.29 0.68 0.4 0.409 1.12 0.192 0.227137305699482 0.467932982167327 1.3129 0.9409 3076766 SMP2_000136 CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)[N+](C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 G07 compound treatment 0.2 0.221 0.52 0.179 0.188 0.52 -0.085 -0.0498626943005181 -0.10272376513002 0.5392 0.7285 1117 SMP2_000137 Nc1nc(=O)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)cnc2[nH]1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 G08 compound treatment 0.125 0.146 0.34 -0.067 -0.0581 -0.16 -0.12 -0.0848626943005181 -0.174828408290335 0.0054 0.013 313 SMP2_000138 CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 G09 compound treatment 0.188 0.209 0.49 -0.033 -0.0241 -0.07 0.263 0.298137305699482 0.614202401149679 0.6005 0.7604 3076819 SMP2_000139 COCC(=O)c1ncn-2c1[C@@H]3CCNC3C(=O)c4cc(OC)ccc42 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 G10 compound treatment 0.0 0.0211 0.05 0.033 0.0419 0.12 0.364 0.399137305699482 0.82227579998373 0.57 0.6852 3199591 SMP2_000140 CCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H]3C=C(C)C(=O)[C@]3(O)CC(=C[C@H]2[C@@H]4C(C)(C)[C@@]41OC(=O)CCCCCCCCC)COC(=O)Cc5ccc(O)c(OC)c5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 G11 compound treatment 0.067 0.0881 0.21 -0.111 -0.102 -0.28 -0.143 -0.107862694300518 -0.22221145950997 -0.1705 -0.4124 939 SMP2_000141 Cc1cccc(Nc2ccccc2C(=O)O)c1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 G12 compound treatment -0.714 -0.693 -1.63 -0.2 -0.191 -0.52 -0.667 -0.631862694300518 -1.30172097425297 -1.9957 -0.9278 3076821 SMP2_000142 CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 G13 compound treatment -0.088 -0.0669 -0.16 -0.238 -0.229 -0.63 0.167 0.202137305699482 0.416429665624245 -0.2138 -0.2773 1012954 SMP2_000143 OC(Cc1ccncc1)C(Cl)(Cl)Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 G14 compound treatment -0.148 -0.127 -0.3 0.172 0.181 0.5 -0.273 -0.237862694300518 -0.490028705533996 -0.1682 -0.2215 4637 SMP2_000144 C[C@@H]1C[C@]2(OC(=O)C)[C@H]([C@@H]3C=C(CO)C[C@@]4(O)[C@@H](C=C(C)C4=O)[C@@]13O)C2(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 G15 compound treatment 0.136 0.157 0.37 0.057 0.0659 0.18 0.056 0.0911373056994819 0.187754940172961 0.4264 0.9425 942 SMP2_000145 OC(=O)c1ccccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 G16 compound treatment -0.308 -0.287 -0.67 -0.265 -0.256 -0.7 -0.083 -0.0478626943005181 -0.0986034998065738 -0.8528 -0.8703 3199592 SMP2_000146 CCCC[C@]1(CC[C@]2(CC[C@H](C)[C@@H](C/C=C(\C)/C=C/[C@H](O)[C@@H](C)/C=C/C(=O)O)O2)O[C@H]1\C=C\C(=C\C(=O)O)\C)OC(=O)CCC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 G17 compound treatment -0.296 -0.275 -0.65 -0.361 -0.352 -0.97 -0.359 -0.323862694300518 -0.667200114442197 -1.3171 -0.9819 1011013 SMP2_000147 Nc1ccc2nc3ccc(N)cc3[s+]c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 G18 compound treatment 0.0 0.0211 0.05 0.179 0.188 0.52 -0.079 -0.0438626943005181 -0.0903629691596807 0.2747 0.5216 3076824 SMP2_000148 NC(=O)OCC1N=C(N)N2CCC(O)(O)C32NC(=NC13)N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 G19 compound treatment 0.529 0.55 1.29 0.167 0.176 0.48 0.0 0.0351373056994819 0.072387511116458 1.0681 0.7721 3199593 SMP2_000149 COc1cc(ccc1O)[C@H]2Oc3cc(ccc3O[C@H]2CO)[C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 G20 compound treatment -0.176 -0.155 -0.36 0.097 0.106 0.29 1.857 1.89213730569948 2.77284858820006 1.5586 0.5543 3185114 SMP2_000150 CC[C@]1(C=CCN2CC[C@]3([C@H]4N(C)c5cc(OC)ccc53)[C@@H]21)[C@@H](OC(=O)C)[C@]4(O)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 G21 compound treatment 0.125 0.146 0.34 0.133 0.142 0.39 0.056 0.0911373056994819 0.187754940172961 0.532 0.9625 3199594 SMP2_000151 C[C@@H]1[C@@H](O)[C@]2(O)[C@H]([C@@H]3C=C(CO)C[C@@]4(O)[C@@H](C=C(C)C4=O)[C@@]13O)C2(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 G22 compound treatment 0.133 0.154 0.36 0.25 0.259 0.71 -0.05 -0.0148626943005181 -0.0306191219697057 0.6024 0.7538 3076825 SMP2_000152 NC(=O)C1CCCN1C(=O)C(Cc2c[nH]cn2)NC(=O)C3CCC(=O)N3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 G23 compound treatment 0.133 0.154 0.36 -0.057 -0.0481 -0.13 -0.095 -0.0598626943005181 -0.123325091747253 0.0619 0.1528 1095351 SMP2_000153 COC1=C(Br)C(O)C(O)(CC#N)C=C1Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 G24 compound treatment -0.526 -0.505 -1.19 -0.129 -0.12 -0.33 -0.619 -0.583862694300518 -1.20283460649025 -1.5706 -0.9119 3 SMP2_000154 Oc1ccc(/C=C(\C#N)/C(=O)NCc2ccccc2)cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 H01 mock treatment -0.048 -0.0269 -0.06 0.136 0.145 0.4 0.136 0.171137305699482 0.352565553110823 0.397 0.7411 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 H02 mock treatment -0.12 -0.0989 -0.23 -0.029 -0.0201 -0.06 0.106 0.141137305699482 0.290761573259125 0.0018 0.0047 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 H03 compound treatment -0.083 -0.0619 -0.15 -0.032 -0.0231 -0.06 -0.087 -0.0518626943005181 -0.106844030453467 -0.1823 -0.9527 3199595 SMP2_000155 CCC(C)C(NC(=O)C1CC(=O)NCC(=O)NC(Cc2ccccc2)C(=O)NC(C(C)CC)C(=O)NCC(=O)NC(Cc3c[nH]c4ccccc34)C(=O)NCC(=O)NC(CC(=O)N)C(=O)N1)C(=O)NC(Cc5ccccc5)C(=O)NCC(=O)NC(Cc6c[nH]cn6)C(=O)NC(Cc7ccc(O)cc7)C(=O)NC(CO)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(Cc8ccccc8)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 H04 compound treatment 0.0 0.0211 0.05 0.0 0.00894 0.02 -0.214 -0.178862694300518 -0.368480878492323 -0.1699 -0.4559 1303231 SMP2_000156 CN(C)CC(O)Cn1c2ccc(Br)cc2c3cc(Br)ccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 H05 compound treatment -0.125 -0.104 -0.24 0.762 0.771 2.12 0.173 0.208137305699482 0.428790461594585 1.3295 0.6112 3076826 SMP2_000157 Nc1ccccc1NC(=O)CCCCCCC(=O)Nc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 H06 compound treatment -0.03 -0.00888 -0.02 0.235 0.244 0.67 -0.087 -0.0518626943005181 -0.106844030453467 0.3132 0.4613 3076827 SMP2_000158 OC[C@H]1CC2CCN1CC2C=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 H07 compound treatment -0.069 -0.0479 -0.11 -0.31 -0.301 -0.83 0.241 0.276137305699482 0.568879482591767 -0.2142 -0.212 3199596 SMP2_000159 OC(=O)c1cc(/C=C/c2ccc(/C=C/c3ccc(O)c(c3)C(=O)O)c(Br)c2)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 H08 compound treatment 0.031 0.0521 0.12 -0.029 -0.0201 -0.06 -0.028 0.0071373056994819 0.0147037965882063 0.0475 0.351 1088673 SMP2_000160 CC(C)C1NC(=O)C(NC(=O)c2cc(N)c(C)c3oc4c(C)c(=O)c(N)c(C(=O)NC5C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C6CCCN6C(=O)C(NC5=O)C(C)C)c4nc23)C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C7CCCN7C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 H09 compound treatment -0.167 -0.146 -0.34 -0.103 -0.0941 -0.26 -0.122 -0.0868626943005181 -0.178948673613781 -0.4507 -0.9684 3069011 SMP2_000161 NCCC(=O)NCCc1c[nH]cn1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 H10 compound treatment 0.043 0.0641 0.15 0.0 0.00894 0.02 0.063 0.0981373056994819 0.202175868805024 0.218 0.8602 1025 SMP2_000162 CC(C)CC(=O)OC1C(O[C@@H]2C[C@H]([C@H]3CC[C@]4(C[C@@H]5CC[C@H]4[C@]3(C)C2)[C@@H](O)C5=C)C(=O)O)OC(CO)C(OS(=O)(=O)O)C1OS(=O)(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 H11 compound treatment 0.368 0.389 0.92 -0.194 -0.185 -0.51 0.029 0.0641373056994819 0.132131358306433 0.3112 0.2949 1018447 SMP2_000163 Oc1ccc2c(c1)oc3c2c(=O)oc4cc(O)ccc34 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 H12 compound treatment 0.0 0.0211 0.05 0.0 0.00894 0.02 -0.161 -0.125862694300518 -0.259293847420989 -0.1068 -0.4029 1000068 SMP2_000164 CC1=C(N2[C@H](SC1)C(NC(=O)C(N)c3ccccc3)C2=O)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 H13 compound treatment -0.143 -0.122 -0.29 -0.455 -0.446 -1.23 -0.123 -0.0878626943005181 -0.181008806275505 -0.9777 -0.7688 526 SMP2_000165 C[C@@H](O)[C@@H]1O[C@H]1/C=C/[C@@H]2O[C@H]2[C@H](O)C=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 H14 compound treatment -0.083 -0.0619 -0.15 -0.028 -0.0191 -0.05 0.324 0.359137305699482 0.739870493514799 0.3129 0.4139 460 SMP2_000166 CCC1NC(=O)C([C@H](O)[C@H](C)C/C=C/C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)C(C)NC(=O)C(CC(C)C)N(C)C(=O)C(NC(=O)C(CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 H15 compound treatment -0.034 -0.0129 -0.03 0.0 0.00894 0.02 -0.264 -0.228862694300518 -0.471487511578486 -0.2755 -0.5824 907301 SMP2_000167 CCC(C)C(O)C(C)C(=O)C(C)/C=C(\C)/CC(C)C1OC(=O)C1CC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 H16 compound treatment -0.029 -0.00788 -0.02 -0.128 -0.119 -0.33 0.707 0.742137305699482 1.52890130295481 0.6831 0.4369 3076266 SMP2_000168 CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 H17 compound treatment 0.97 0.991 2.33 0.195 0.204 0.56 0.346 0.381137305699482 0.785193412072711 2.123 0.8414 1001938 SMP2_000169 COC[C@H]1CC[C@H]2[C@@H](C)[C@@H](O)[C@H](OC3OC(COC(C)(C)C=C)[C@H](O)C(OC(=O)C)[C@@H]3O)C4=C(CC(O)[C@]4(C)C=C12)C(C)COC(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 H18 compound treatment -0.29 -0.269 -0.63 -0.789 -0.78 -2.14 -0.538 -0.502862694300518 -1.03596386089066 -2.2008 -0.8935 829 SMP2_000170 CC(C)c1c(O)c(O)c(C=O)c2c(O)c(c(C)cc12)c3c(C)cc4c(C(C)C)c(O)c(O)c(C=O)c4c3O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 H19 compound treatment 0.037 0.0581 0.14 -0.097 -0.0881 -0.24 -0.25 -0.214862694300518 -0.442645654314361 -0.3163 -0.6052 2334 SMP2_000171 C/C(=C\1/C(=O)NC(Cc2ccccc2)C1=O)/Nc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 H20 compound treatment 0.333 0.354 0.83 -0.162 -0.153 -0.42 -0.15 -0.114862694300518 -0.236632388142033 0.1015 0.1055 2109 SMP2_000172 OCc1c[nH]c2ccccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 H21 compound treatment 0.2 0.221 0.52 0.176 0.185 0.51 -0.35 -0.314862694300518 -0.648658920486688 0.2192 0.225 2106 SMP2_000173 COC1=CC(=O)C(=C(C[C@]2(C)[C@@H](C)CC[C@@]3(C)[C@H]2CCCC3=C)C1=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 H22 compound treatment 0.0 0.0211 0.05 0.15 0.159 0.44 0.083 0.118137305699482 0.24337852203949 0.4213 0.8386 1260 SMP2_000174 N[C@@H](Cc1ccc(cc1)N(CCCl)CCCl)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 H23 compound treatment 0.0 0.0211 0.05 -0.297 -0.288 -0.79 -0.474 -0.438862694300518 -0.904115370540374 -0.9503 -0.7902 3076270 SMP2_000175 C[C@]12C=Cc3occc3C2CC[C@]4(C[C@H]5CCC41)C[C@]5(O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 H24 compound treatment -0.1 -0.0789 -0.19 0.219 0.228 0.63 0.25 0.285137305699482 0.587420676547277 0.5936 0.6757 3199601 SMP2_000176 CCC(C)C1NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(N)CSSCC(NC(=O)C(CC(=O)N)NC(=O)C(CCC(=O)N)NC1=O)C(=O)N3CCCC3C(=O)NC(CC(C)C)C(=O)NCC(=O)N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 I01 mock treatment 0.5 0.521 1.23 0.0 0.00894 0.02 -0.059 -0.0238626943005181 -0.0491603159252152 0.6936 0.5652 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 I02 mock treatment 0.094 0.115 0.27 0.125 0.134 0.37 -0.167 -0.131862694300518 -0.271654643391329 0.212 0.3988 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 I03 compound treatment 0.14 0.161 0.38 0.059 0.0679 0.19 1.0 1.03513730569948 2.13252017283973 1.5578 0.7166 3076271 SMP2_000177 OC(=O)/C=C/c1c[nH]c2ccccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 I04 compound treatment -0.314 -0.293 -0.69 -0.03 -0.0211 -0.06 -0.245 -0.209862694300518 -0.432344991005744 -0.6808 -0.8349 3199602 SMP2_000178 C/C(=C\CCC1=CC(=O)OC1O)/CC/C=C(\C)/CCC2=C(C)CCCC2(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 I05 compound treatment 0.056 0.0771 0.18 0.87 0.879 2.42 1.077 1.11213730569948 2.20960589014433 2.7748 0.8464 1135 SMP2_000179 OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 I06 compound treatment -0.167 -0.146 -0.34 0.087 0.0959 0.26 -0.074 -0.0388626943005181 -0.0800623058510643 -0.0922 -0.2094 252 SMP2_000180 CCCCCCOC(=O)[C@]1(O)C[C@H]2O[C@@]1(C)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 I07 compound treatment -0.222 -0.201 -0.47 0.143 0.152 0.42 0.086 0.121137305699482 0.24955892002466 0.1123 0.1656 3076272 SMP2_000181 COC(=O)C1=CO[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@@H](O)[C@H]2O)[C@H]3[C@@H]1CC=C3CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 I08 compound treatment 0.5 0.521 1.23 -0.048 -0.0391 -0.11 0.238 0.273137305699482 0.562699084606597 0.9707 0.7174 3199603 SMP2_000182 CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 I09 compound treatment -0.118 -0.0969 -0.23 0.25 0.259 0.71 -0.083 -0.0478626943005181 -0.0986034998065738 0.2223 0.295 2129 SMP2_000183 OCC(O)C1OC(=O)C(=C1O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 I10 compound treatment -0.067 -0.0459 -0.11 0.5 0.509 1.4 -0.095 -0.0598626943005181 -0.123325091747253 0.6739 0.4786 3199692 SMP2_000184 CCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H]3C=C(C)C(=O)[C@]3(O)CC(=C[C@H]2[C@@H]4C(C)(C)[C@@]41OC(=O)CCCCCCCC)COC(=O)Cc5ccc(O)c(OC)c5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 I11 compound treatment 0.067 0.0881 0.21 0.682 0.691 1.9 -0.171 -0.135862694300518 -0.279895174038222 1.0542 0.5462 1865 SMP2_000185 Clc1cccc(Nc2nnc(c3ccccc3)c4ccccc24)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 I12 mock treatment 0.087 0.108 0.25 -0.143 -0.134 -0.37 0.263 0.298137305699482 0.614202401149679 0.2888 0.38 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 I13 compound treatment 0.286 0.307 0.72 0.056 0.0649 0.18 -0.154 -0.118862694300518 -0.244872918788926 0.3788 0.4835 3472730 SMP2_000186 CC12CCC3C(CC=C4CC(O)CCC34C)C2CCC1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 I14 compound treatment 0.036 0.0571 0.13 0.118 0.127 0.35 -0.086 -0.0508626943005181 -0.104783897791744 0.2185 0.5628 3076274 SMP2_000187 Oc1ccc(cc1)C2COc3cc(O)ccc3C2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 I15 compound treatment -0.273 -0.252 -0.59 -0.389 -0.38 -1.04 -0.341 -0.305862694300518 -0.630117726531179 -1.3088 -0.9652 2288 SMP2_000188 CC(=CCC(O)C1=CC(=O)c2c(O)ccc(O)c2C1=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 I16 compound treatment -0.186 -0.165 -0.39 -0.032 -0.0231 -0.06 -0.303 -0.267862694300518 -0.551832685385694 -0.5791 -0.8548 3199693 SMP2_000189 COC(C(C)C1CC(O)C2(C)OC2/C=C\C(C)C3CC(CC(=O)O3)CC4OC4C(=O)O1)C(=CC=CC(=Cc5coc(C)n5)C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 I17 compound treatment 0.32 0.341 0.8 0.391 0.4 1.1 -0.133 -0.0978626943005181 -0.201610132892737 0.9814 0.7134 1025605 SMP2_000190 OCCN(CCO)CCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 I18 compound treatment -0.22 -0.199 -0.47 -0.087 -0.0781 -0.21 0.0 0.0351373056994819 0.072387511116458 -0.3522 -0.6776 3060146 SMP2_000191 Oc1ccc(cc1)c2nc(c([nH]2)c3ccc(F)cc3)c4ccncc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 I19 compound treatment -0.238 -0.217 -0.51 0.045 0.0539 0.15 -0.091 -0.0558626943005181 -0.11508456110036 -0.2754 -0.5067 1874 SMP2_000192 Oc1cccc2c(O)nccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 I20 compound treatment 0.0 0.0211 0.05 -0.048 -0.0391 -0.11 -0.147 -0.111862694300518 -0.230451990156863 -0.1663 -0.6421 1080610 SMP2_000193 COc1ccc(O)c2c(=O)c3c(OC)cc4OC5OC=CC5c4c3oc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 I21 compound treatment 0.059 0.0801 0.19 0.087 0.0959 0.26 0.021 0.0561373056994819 0.115650297012647 0.3278 0.9526 2290 SMP2_000194 C[C@]1(CC(N)CCC(N)C(=O)O)O[C@](C)([C@@H](O)[C@H]1O)n2cnc3c(N)ncnc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 I22 compound treatment -0.062 -0.0409 -0.1 0.16 0.169 0.46 -0.217 -0.181862694300518 -0.374661276477493 -0.0038 -0.0063 3076167 SMP2_000195 CC(C)C1OC(=O)C2=CCCN2C(=O)c3coc(CC(=O)C[C@H](O)/C=C(/C)\C=C/CNC(=O)\C=C/C1C)n3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 I23 compound treatment 0.133 0.154 0.36 0.174 0.183 0.5 0.071 0.106137305699482 0.21865693009881 0.6258 0.9522 1077786 SMP2_000196 CC(C)CC1N2C(=O)C(NC(=O)C3CN(C)C4Cc5c[nH]c6cccc(C4=C3)c56)(OC2(O)C7CCCN7C1=O)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 I24 compound treatment 0.12 0.141 0.33 -0.105 -0.0961 -0.26 0.25 0.285137305699482 0.587420676547277 0.3784 0.5223 325 SMP2_000197 N/C(=C(/C#N)\C(=C(/N)\Sc1ccccc1N)\C#N)/Sc2ccccc2N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 J01 mock treatment -0.042 -0.0209 -0.05 0.059 0.0679 0.19 -0.022 0.0131373056994819 0.027064592558546 0.095 0.4876 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 J02 mock treatment 0.333 0.354 0.83 -0.059 -0.0501 -0.14 -0.088 -0.0528626943005181 -0.10890416311519 0.3387 0.3978 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 J03 compound treatment 0.167 0.188 0.44 0.263 0.272 0.75 -0.391 -0.355862694300518 -0.733124359617342 0.2636 0.232 3076170 SMP2_000198 OC[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@@H](O)CCN12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 J04 compound treatment 0.033 0.0541 0.13 0.367 0.376 1.03 -0.16 -0.124862694300518 -0.257233714759266 0.5214 0.4863 677 SMP2_000199 C[C@@H](N)[C@H]1CC[C@@H](CC1)C(=O)Nc2ccncc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 J05 compound treatment -0.2 -0.179 -0.42 -0.214 -0.205 -0.56 0.0 0.0351373056994819 0.072387511116458 -0.5265 -0.7447 2060246 SMP2_000200 C[C@@]1(CO)[C@H](O)CC[C@@]2(C)[C@H](C/C=C/3\[C@H](O)COC3=O)C(=C)CCC12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 J06 compound treatment 0.357 0.378 0.89 0.154 0.163 0.45 0.125 0.160137305699482 0.329904093831867 0.9625 0.9175 414 SMP2_000201 CC1CNCCN1S(=O)(=O)c2cccc3cnccc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 J07 compound treatment -0.071 -0.0499 -0.12 -0.346 -0.337 -0.93 -0.172 -0.136862694300518 -0.281955306699945 -0.7652 -0.7847 1972 SMP2_000202 COC(=O)/C(=C\Nc1ccc(Oc2ccccc2OC(C)C)nc1)/NC(=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 J08 compound treatment 0.313 0.334 0.79 -0.037 -0.0281 -0.08 0.633 0.668137305699482 1.37645148598729 1.204 0.7587 3189311 SMP2_000203 CC(=O)OCC1=C(N2[C@H](SC1)[C@H](N)C2=O)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 J09 compound treatment 0.167 0.188 0.44 -0.167 -0.158 -0.43 0.111 0.146137305699482 0.301062236567742 0.1786 0.2591 2109607 SMP2_000204 CC(C)c1cc2CC[C@H]3C(C)(C)CCC[C@]3(C(=O)O)c2c(O)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 J10 compound treatment -0.095 -0.0739 -0.17 0.143 0.152 0.42 0.235 0.270137305699482 0.556518686621428 0.462 0.6443 1960 SMP2_000205 CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 J11 compound treatment 0.556 0.577 1.36 -0.195 -0.186 -0.51 0.053 0.0881373056994819 0.181574542187792 0.5935 0.4059 3199694 SMP2_000206 CC1[C@H]2NC[C@@H](C)C[C@H]2O[C@@]31CC[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC4=C3C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 J12 compound treatment -0.222 -0.201 -0.47 0.317 0.326 0.9 -0.091 -0.0558626943005181 -0.11508456110036 0.1778 0.1745 874122 SMP2_000207 COc1c(O)c2c(=O)cc3OCOc4cc(O)c5c(=O)c(OC)c(CC(C)O)c6c(c1CC(C)O)c2c3c4c56 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 J13 compound treatment -0.021 1.17E-4 0.0 0.333 0.342 0.94 -0.079 -0.0438626943005181 -0.0903629691596807 0.4904 0.5196 1301 SMP2_000208 OCCN(CCO)c1nc(N2CCCCC2)c3nc(nc(N4CCCCC4)c3n1)N(CCO)CCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 J14 compound treatment -0.114 -0.0929 -0.22 -0.222 -0.213 -0.59 0.0 0.0351373056994819 0.072387511116458 -0.4224 -0.6714 1001900 SMP2_000209 Nc1ccn(C2OC(CO)C(O)C2O)c(=O)n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 J15 compound treatment 0.148 0.169 0.4 -0.053 -0.0441 -0.12 -0.182 -0.146862694300518 -0.302556633317178 -0.0149 -0.0289 2056 SMP2_000210 CC(C)CC(NC(=O)NC(C1CCNC(=N1)N)C(=O)NC(CCC(=O)N)C(=O)NC(C)C=O)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 J16 compound treatment -0.259 -0.238 -0.56 0.094 0.103 0.28 0.031 0.0661373056994819 0.13625162362988 -0.0811 -0.1264 599 SMP2_000211 Cc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 J17 compound treatment -0.05 -0.0289 -0.07 0.32 0.329 0.9 0.324 0.359137305699482 0.739870493514799 0.9098 0.7776 162 SMP2_000212 CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)CC(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 J18 compound treatment -0.029 -0.00788 -0.02 -0.172 -0.163 -0.45 0.091 0.126137305699482 0.259859583333276 -0.1194 -0.2303 3076285 SMP2_000213 CN1C(=O)/C(=C/2\Nc3ccccc3\C2=N\O)/c4ccc(Br)cc14 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 J19 compound treatment -0.077 -0.0559 -0.13 0.037 0.0459 0.13 0.129 0.164137305699482 0.33814462447876 0.1922 0.5004 3199695 SMP2_000214 CC1O[C@@H](O[C@H]2C[C@@H](C=O)C3C(CCC4C3CC[C@]5(C)[C@H](CC[C@]45O)c6ccc(=O)oc6)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O[C@@H]7OC(CO)[C@@H](O)[C@@H](O)[C@H]7O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 J20 compound treatment 0.071 0.0921 0.22 0.167 0.176 0.48 -0.143 -0.107862694300518 -0.22221145950997 0.2759 0.4803 3076287 SMP2_000215 COc1cc(O)c(CC=C(C)C)c2OC(CC(=O)c12)c3ccc(O)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 J21 compound treatment -0.389 -0.368 -0.87 -0.321 -0.312 -0.86 -0.222 -0.186862694300518 -0.384961939786109 -1.217 -0.9525 2411 SMP2_000216 NCC1O[C@@H](O[C@@H]2[C@H](N)C[C@@H](N)C(O[C@H]3OC(CO)[C@@H](O)[C@@H](N)[C@H]3O)C2O)[C@H](N)C[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 J22 compound treatment 0.0 0.0211 0.05 -0.037 -0.0281 -0.08 -0.187 -0.151862694300518 -0.312857296625794 -0.1965 -0.6026 3199697 SMP2_000217 CCC(=O)O[C@H]1C(C)O[C@](C)(C[C@]1(C)O)O[C@@H]2C(C)O[C@@H](CO[C@@H]3[C@@H](C)[C@@H](CC(=O)O[C@H](C)C/C=C\C=C/[C@H](O)[C@H](C)C[C@@H]3CC(=O)C)OC(=O)CC)[C@H](O)[C@@H]2N(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 J23 compound treatment -0.118 -0.0969 -0.23 -0.105 -0.0961 -0.26 -0.056 -0.0208626943005181 -0.0429799179400454 -0.3088 -0.8788 3076290 SMP2_000218 C[C@@H]1[C@H](O)[C@@H](C)[C@H]2O[C@@H]1CC[C@H](C)/C=C(/C)\C[C@@H](C)C[C@H](C)[C@]3(O)OC4=C(C)C(=O)C(=C2C4=C3)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 J24 compound treatment -0.111 -0.0899 -0.21 -0.111 -0.102 -0.28 0.261 0.296137305699482 0.610082135826233 0.0682 0.097 3199698 SMP2_000219 CC(NC(=O)C(NC(=O)c1nc(nc(N)c1C)C(CC(=O)N)NCC(N)C(=O)N)C(OC2OC(CO)C(O)C(O)C2(C)OC3OC(CO)C(O)C(O)(C3O)C(=O)N)c4cnc[nH]4)C(O)C(C)C(=O)NC(C(=O)C)C(=O)NCCC5=NC(CS5)c6nc(cs6)C(=O)N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 K01 mock treatment 0.04 0.0611 0.14 0.211 0.22 0.6 0.036 0.0711373056994819 0.146552286938496 0.5165 0.8093 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 K02 mock treatment -0.192 -0.171 -0.4 0.067 0.0759 0.21 -0.133 -0.0978626943005181 -0.201610132892737 -0.228 -0.4599 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 K03 compound treatment -0.261 -0.24 -0.56 -0.227 -0.218 -0.6 -0.029 0.0061373056994819 0.0126436639264831 -0.6644 -0.8072 3076443 SMP2_000220 CC(C)CCC[C@@H](C)C1CCC2C3C(O)C=C4CC(O)CCC4(C)C3CCC12C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 K04 compound treatment 0.241 0.262 0.62 0.103 0.112 0.31 -0.067 -0.0318626943005181 -0.0656413772190014 0.4957 0.7161 25 SMP2_000221 CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)COP(=O)(O)OCC[N+](C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 K05 compound treatment -0.25 -0.229 -0.54 -0.033 -0.0241 -0.07 -0.457 -0.421862694300518 -0.869093115291078 -0.8508 -0.8305 3076448 SMP2_000222 CCC1=CC2C[C@@H]3c4[nH]c5ccccc5c4CCN(C2)[C@@]31C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 K06 compound treatment 0.0 0.0211 0.05 0.44 0.449 1.23 0.129 0.164137305699482 0.33814462447876 0.9361 0.7313 309 SMP2_000223 CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)N(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 K07 compound treatment 0.136 0.157 0.37 0.133 0.142 0.39 -0.217 -0.181862694300518 -0.374661276477493 0.2223 0.3393 1000097 SMP2_000224 Cc1c(C)c2OC(C)(COc3ccc(CC4SC(=O)NC4=O)cc3)CCc2c(C)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 K08 compound treatment 0.059 0.0801 0.19 -0.054 -0.0451 -0.12 0.211 0.246137305699482 0.507075502740069 0.3301 0.5948 2113458 SMP2_000225 CCC(=O)NCCc1c2scnc2c3nccc4c5ccccc5[nH]c1c43 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 K09 compound treatment 0.188 0.209 0.49 0.121 0.13 0.36 0.421 0.456137305699482 0.939703361701956 1.0327 0.9227 3076491 SMP2_000226 CCCCCCCCCCCCCCCC(=O)OCC(O)[C@H]1OC(=O)C(=C1O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 K10 compound treatment 0.0 0.0211 0.05 0.275 0.284 0.78 -0.19 -0.154862694300518 -0.319037694610964 0.2949 0.3493 3184 SMP2_000227 CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@@H]2O/C(=C\CCCC(=O)O)/C[C@H]12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 K11 compound treatment 0.0 0.0211 0.05 0.069 0.0779 0.21 0.0 0.0351373056994819 0.072387511116458 0.1941 0.8387 1313 SMP2_000228 Oc1ccc(Cl)cc1C(=O)Nc2ccc(cc2Cl)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 K12 compound treatment -0.333 -0.312 -0.73 -0.029 -0.0201 -0.06 0.0 0.0351373056994819 0.072387511116458 -0.4136 -0.5595 3199699 SMP2_000229 CC(C)Nc1cccnc1N2CCN(CC2)C(=O)c3cc4cc(O)ccc4[nH]3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 K13 compound treatment 0.3 0.321 0.76 -0.047 -0.0381 -0.1 0.333 0.368137305699482 0.758411687470308 0.8136 0.7565 2709 SMP2_000230 Cc1ncc(CO)c(CO)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 K14 compound treatment -0.423 -0.402 -0.95 -0.049 -0.0401 -0.11 -0.083 -0.0478626943005181 -0.0986034998065738 -0.6663 -0.6963 3076498 SMP2_000231 CC1CC2OC2/C=C\C=C/C(=O)Cc3c(Cl)c(O)cc(O)c3C(=O)O1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 K15 compound treatment -0.13 -0.109 -0.26 0.022 0.0309 0.09 0.146 0.181137305699482 0.373166879728056 0.1167 0.2533 3076544 SMP2_000232 CCN(CC)CCCC(C)Nc1nc(C)cc(Nc2ccc3nc(C)cc(N)c3c2)n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 K16 compound treatment -0.346 -0.325 -0.76 -0.051 -0.0421 -0.12 -0.036 -8.62694300518101E-4 -0.00177726470557985 -0.509 -0.6585 633 SMP2_000233 OC(=O)c1cc(ccc1O)N(Cc2ccccc2O)Cc3ccccc3O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 K17 compound treatment -0.391 -0.37 -0.87 -0.379 -0.37 -1.02 -0.41 -0.374862694300518 -0.772266880190084 -1.5353 -0.9936 3199700 SMP2_000234 CC1OC2OC3[C@@H](O)[C@@H](O)CO[C@H]3OC(=O)[C@@]45CCC(C)(C)C[C@H]5C6=CC[C@@H]7[C@@]8(C)C[C@H](O)[C@H](O[C@@H]9OC(CO)[C@@H](O)[C@H](O)C9O[C@@H]%10OC[C@@H](OC(=O)C[C@](C)(O)CC(=O)O[C@@H]1C(O[C@@H]%11OC[C@@H](O)[C@H](O)C%11O)[C@@H]2O)C(O)C%10O)[C@@](C)(CO)[C@@H]8CC[C@@]7(C)[C@]6(C)CC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 K18 compound treatment -0.2 -0.179 -0.42 0.094 0.103 0.28 0.182 0.217137305699482 0.447331655550094 0.1786 0.2642 3076548 SMP2_000235 NC1N=CC(=N1)[C@H]2[C@H](CNC(=O)c3cc(Br)c[nH]3)[C@@H](CNC(=O)c4cc(Br)c[nH]4)[C@@H]2C5=NC(N)N=C5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 K19 compound treatment 0.263 0.284 0.67 0.121 0.13 0.36 -0.364 -0.328862694300518 -0.677500777750814 0.2009 0.1976 3076550 SMP2_000236 CCCCC[C@H](O)[C@H](SCC(N)C(=O)O)/C=C/C=C/C=C\C/C=C\CCCC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 K20 compound treatment -0.263 -0.242 -0.57 -0.3 -0.291 -0.8 0.074 0.109137305699482 0.22483732808398 -0.6604 -0.6559 3199701 SMP2_000237 CO[C@@H]1C[C@H](C)O[C@@H](CC[C@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)/C=C\C(=C/C[C@@H](O)C[C@@H]3CCC[C@@H](C[C@H](OC)[C@@H](C)[C@@H](O)C[C@@H](O)[C@H](C)[C@H](OC(=O)/C=C\C(=C/C[C@@H](O)C[C@@H]4CCC[C@@H](CC(OC)[C@@H](C)[C@@H](O)C[C@@H](O)[C@@H]2C)O4)\C)[C@@H](C)[C@@H](O)[C@@H](C)CC[C@H]5C[C@@H](C[C@H](C)O5)OC)O3)\C)C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 K21 compound treatment 0.125 0.146 0.34 -0.067 -0.0581 -0.16 0.0 0.0351373056994819 0.072387511116458 0.1481 0.384 3076553 SMP2_000238 CC(C)CCC[C@@H](C)[C@H]1C[C@H](O)C2=C3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 K22 compound treatment 0.0 0.0211 0.05 0.0 0.00894 0.02 0.095 0.130137305699482 0.268100113980169 0.1977 0.722 2329 SMP2_000239 C[C@@H]1C[C@@]2(OC3(Cc4ccccc4)O[C@@H]2[C@@H]5C=C(COC(=O)Cc6ccc(O)cc6)C[C@@]7(O)[C@@H](C=C(C)C7=O)[C@@]15O3)C(=C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 K23 compound treatment 0.063 0.0841 0.2 0.067 0.0759 0.21 0.292 0.327137305699482 0.673946248339654 0.6238 0.8514 1000035 SMP2_000240 O=C1c2ccccc2-c3n[nH]c4cccc1c34 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 K24 compound treatment 0.368 0.389 0.92 0.0 0.00894 0.02 0.095 0.130137305699482 0.268100113980169 0.6975 0.731 1100080 SMP2_000241 OCC1OC(C(O)C1O)n2cccnc2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 L01 mock treatment 0.0 0.0211 0.05 0.304 0.313 0.86 0.021 0.0561373056994819 0.115650297012647 0.5919 0.6811 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 L02 mock treatment -0.042 -0.0209 -0.05 0.172 0.181 0.5 0.125 0.160137305699482 0.329904093831867 0.4492 0.7502 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 L03 compound treatment -0.038 -0.0169 -0.04 -0.312 -0.303 -0.83 0.136 0.171137305699482 0.352565553110823 -0.3001 -0.3316 155 SMP2_000242 CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC[C@@H](NC[C@@H](N)CS)C(C)C)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 L04 compound treatment 0.037 0.0581 0.14 -0.05 -0.0411 -0.11 0.352 0.387137305699482 0.797554208043051 0.4743 0.5805 410 SMP2_000243 CC(=N)NCc1cccc(CN)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 L05 compound treatment 0.182 0.203 0.48 0.688 0.697 1.92 -0.052 -0.0168626943005181 -0.0347393872931522 1.3615 0.6897 1000029 SMP2_000244 CSCCC(NC(=O)C(CC(C)C)NC(=O)C(Cc1c[nH]cn1)NC(=O)CNC(=O)C(NC(=O)C(C)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CCC(=O)N)NC(=O)C(CC(=O)N)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)N)NC(=O)C4CCC(=O)N4)C(C)C)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 L06 compound treatment -0.062 -0.0409 -0.1 0.238 0.247 0.68 -0.4 -0.364862694300518 -0.751665553572852 -0.0977 -0.0961 3199703 SMP2_000245 CCC1OC2(C[C@@H]3CC(C/C=C(/C)\C(O[C@@H]4C[C@@H](C)C(O[C@H]5C[C@H](OC)C(O)[C@H](C)O5)[C@H](C4)OC)C(C)\C=C/C=C\6/COC7C6[C@@H](C=C(C)[C@H]7O)C(=O)O3)O2)C=CC1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 L07 compound treatment 0.148 0.169 0.4 -0.156 -0.147 -0.4 -0.319 -0.283862694300518 -0.584794807973267 -0.3412 -0.4189 3076615 SMP2_000246 COC1/C=C\C=C(\C)/Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)CC(OC(=O)C(C)C)C3(C)OC3C(C)C4CC1(O)NC(=O)O4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 L08 compound treatment 0.05 0.0711 0.17 -0.032 -0.0231 -0.06 -0.162 -0.126862694300518 -0.261353980082712 -0.0909 -0.2869 3199793 SMP2_000247 CCN1C[C@]2(COC)CCC(OC)[C@]3(C4C[C@@]5(O)[C@H](OC(=O)c6ccc(OC)cc6)C4[C@](C[C@H]5OC)(OC(=O)C)[C@H]7[C@H](OC)C32)[C@@H]71 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 L09 compound treatment 0.2 0.221 0.52 -0.121 -0.112 -0.31 0.0 0.0351373056994819 0.072387511116458 0.1643 0.27 1983 SMP2_000248 CC(C)c1cc2C3CC4C(C)(C)CCCC4(C(=O)O3)c2c(O)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 L10 compound treatment 0.048 0.0691 0.16 0.091 0.0999 0.27 -0.182 -0.146862694300518 -0.302556633317178 0.0777 0.1768 3199794 SMP2_000249 C[C@@H]1C[C@H]2[C@@H](CC[C@@H]3C[C@@H](O)CC[C@@]32C)[C@]45O[C@@H]5[C@H](OC(=O)C)[C@@H](C14)c6ccc(=O)oc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 L11 compound treatment -0.15 -0.129 -0.3 -0.077 -0.0681 -0.19 -0.034 0.00113730569948189 0.00234300061786669 -0.2817 -0.7907 3199795 SMP2_000250 CC1C2C(Cc3ccccc3)NC(=O)C24C(/C=C\CC(C)CC(C)(O)/C=C\C4O)C(O)C1=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 L12 compound treatment 0.238 0.259 0.61 0.259 0.268 0.74 0.345 0.380137305699482 0.783133279410988 1.2291 0.9947 964 SMP2_000251 CN(C)N=Nc1[nH]cnc1C(=O)N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 L13 compound treatment 0.043 0.0641 0.15 0.136 0.145 0.4 0.031 0.0661373056994819 0.13625162362988 0.3957 0.8849 3076672 SMP2_000252 CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)C(O)C2O)C(O)C1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 L14 compound treatment -0.125 -0.104 -0.24 -0.214 -0.205 -0.56 -0.125 -0.0898626943005181 -0.185129071598951 -0.5733 -0.8937 1001931 SMP2_000253 C[C@@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]2CC[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 L15 compound treatment -0.08 -0.0589 -0.14 0.0 0.00894 0.02 -0.026 0.0091373056994819 0.0188240619116529 -0.0549 -0.3869 831956 SMP2_000254 COc1c(O)ccc2c1cc([N+](=O)[O-])c3c(cc4OCOc4c23)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 L16 compound treatment -0.038 -0.0169 -0.04 0.03 0.0389 0.11 -0.205 -0.169862694300518 -0.349939684536813 -0.1632 -0.4433 604 SMP2_000255 Oc1c(Br)cc(/C=C\2/C3C=C(I)C=CC3NC2=O)cc1Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 L17 compound treatment -0.167 -0.146 -0.34 0.216 0.225 0.62 0.244 0.279137305699482 0.575059880576937 0.4907 0.5385 3199797 SMP2_000256 C[C@@]1([C@H]2[C@H](C(=O)O)[C@]3(CC4CC[C@H]3[C@@]52CC[C@@H]1O)CC4=C)C(=O)O5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 L18 compound treatment -0.069 -0.0479 -0.11 0.017 0.0259 0.07 0.065 0.100137305699482 0.206296134128471 0.0952 0.3877 604 SMP2_000257 Oc1c(Br)cc(/C=C\2/C3C=C(I)C=CC3NC2=O)cc1Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 L19 compound treatment -0.208 -0.187 -0.44 -0.185 -0.176 -0.48 0.231 0.266137305699482 0.548278155974534 -0.2166 -0.2538 97 SMP2_000258 CCCCC/C=C\C[C@@H]1O[C@H]1\C=C\C(O)C/C=C\CCCC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 L20 compound treatment -0.2 -0.179 -0.42 0.111 0.12 0.33 -0.103 -0.0678626943005181 -0.139806153041039 -0.1334 -0.2414 3199798 SMP2_000259 CC1CC(OC2C(O)C(O)C(O)C(O)C2O)C(N)CC1NC(=N)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 L21 compound treatment 0.0 0.0211 0.05 -0.161 -0.152 -0.42 -0.225 -0.189862694300518 -0.391142337771279 -0.4384 -0.7631 2108 SMP2_000260 COc1cc2C/C(=C\c3cc(C)c(O)c(C)c3)/C(=O)c2c(N)c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 L22 compound treatment 0.105 0.126 0.3 0.125 0.134 0.37 0.262 0.297137305699482 0.612142268487956 0.7372 0.9532 440 SMP2_000261 COC(=O)Nc1nc2cc(ccc2[nH]1)C(=O)c3cccs3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 L23 compound treatment 0.0 0.0211 0.05 0.469 0.478 1.31 -0.273 -0.237862694300518 -0.490028705533996 0.504 0.3593 1201 SMP2_000262 COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 L24 compound treatment -0.273 -0.252 -0.59 -0.115 -0.106 -0.29 -0.206 -0.170862694300518 -0.351999817198537 -0.7136 -0.9536 648 SMP2_000263 Oc1cc(O)cc(/C=C/c2ccc(O)c(O)c2)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 M01 mock treatment 0.357 0.378 0.89 0.188 0.197 0.54 1.464 1.49913730569948 2.52957753290944 2.2864 0.8358 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 M02 mock treatment -0.154 -0.133 -0.31 0.056 0.0649 0.18 0.125 0.160137305699482 0.329904093831867 0.113 0.2315 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 M03 compound treatment -0.317 -0.296 -0.7 -0.158 -0.149 -0.41 -0.227 -0.191862694300518 -0.395262603094725 -0.8665 -0.9637 549 SMP2_000264 Nc1ncnc2nc(cc(c3cccc(Br)c3)c12)c4ccc(nc4)N5CCOCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 M04 compound treatment 0.022 0.0431 0.1 0.05 0.0589 0.16 0.476 0.511137305699482 1.05301065809674 0.76 0.7102 1092656 SMP2_000265 CC1OC(CC(=O)O)CC2=C1C(=O)c3c(O)cccc3C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 M05 compound treatment -0.12 -0.0989 -0.23 0.0 0.00894 0.02 -0.141 -0.105862694300518 -0.218091194186524 -0.246 -0.7693 1000067 SMP2_000266 NC(C(=O)NC1[C@H]2SCC(=C(N2C1=O)C(=O)O)Cl)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 M06 compound treatment -0.25 -0.229 -0.54 -0.632 -0.623 -1.71 -0.114 -0.0788626943005181 -0.162467612319995 -1.3931 -0.7731 535 SMP2_000267 ONC(=O)CCCN1C(=O)c2cccc3cccc(C1=O)c23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 M07 compound treatment -0.062 -0.0409 -0.1 0.136 0.145 0.4 0.182 0.217137305699482 0.447331655550094 0.4327 0.7133 3177114 SMP2_000268 CN(C)c1cc2c(Nc3ccc4n(Cc5ccccc5)ncc4c3)ncnc2cn1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 M08 compound treatment 0.353 0.374 0.88 -0.13 -0.121 -0.33 -0.119 -0.0838626943005181 -0.172768275628612 0.2163 0.2261 241 SMP2_000269 CC[C@@H](C)[C@@H](CO[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCS(=O)(=O)C)C(=O)OC(C)C)NCC(N)CS 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 M09 compound treatment -0.133 -0.112 -0.26 -0.045 -0.0361 -0.1 -0.111 -0.0758626943005181 -0.156287214334825 -0.2994 -0.9305 3076808 SMP2_000270 CC1(C)[C@H]2C[C@@H]1C(=C)[C@H](O)C2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 M10 compound treatment 0.267 0.288 0.68 0.065 0.0739 0.2 0.0 0.0351373056994819 0.072387511116458 0.5504 0.7738 220 SMP2_000271 CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 M11 compound treatment -0.571 -0.55 -1.29 -0.409 -0.4 -1.1 -0.316 -0.280862694300518 -0.578614409988097 -1.7156 -0.9566 1579 SMP2_000272 CC(Cc1ccc(O)c(O)c1)C(C)Cc2ccc(O)c(O)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 M12 compound treatment -0.045 -0.0239 -0.06 0.158 0.167 0.46 0.0 0.0351373056994819 0.072387511116458 0.2742 0.5862 284 SMP2_000273 OC(=O)c1cc(ccc1O)N(Cc2ccccc2O)Cc3cc(O)ccc3O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 M13 compound treatment 0.214 0.235 0.55 0.133 0.142 0.39 -0.241 -0.205862694300518 -0.424104460358851 0.2997 0.3752 3076815 SMP2_000274 CC(O)CCCCn1c(=O)n(C)c2ncn(C)c2c1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 M14 compound treatment -0.115 -0.0939 -0.22 -0.294 -0.285 -0.78 -0.4 -0.364862694300518 -0.751665553572852 -1.0137 -0.915 1102317 SMP2_000275 COc1ccc(cc1)C23Oc4cc(OC)cc(OC)c4C3(O)C(O)C(C2c5ccccc5)C(=O)N(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 M15 compound treatment 0.094 0.115 0.27 -0.105 -0.0961 -0.26 1.227 1.26213730569948 2.34566497357194 1.3582 0.5717 1907751 SMP2_000276 CN/C(=N\c1ccc(cc1)C2=NNC(=O)CC2C)/NC#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 M16 compound treatment -0.442 -0.421 -0.99 0.15 0.159 0.44 -0.342 -0.306862694300518 -0.632177859192902 -0.6845 -0.5462 536 SMP2_000277 ONC(=O)CCCCCN1C(=O)c2cccc3cccc(C1=O)c23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 M17 compound treatment -0.294 -0.273 -0.64 -0.05 -0.0411 -0.11 -0.114 -0.0788626943005181 -0.162467612319995 -0.5296 -0.7884 3076873 SMP2_000278 COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)/C=C/c2ccc(O)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 M18 compound treatment 1.176 1.2 2.6 0.143 0.152 0.42 -0.226 -0.190862694300518 -0.393202470433002 1.5137 0.569 536 SMP2_000279 ONC(=O)CCCCCN1C(=O)c2cccc3cccc(C1=O)c23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 M19 compound treatment -0.25 -0.229 -0.54 0.35 0.359 0.99 0.0 0.0351373056994819 0.072387511116458 0.3004 0.2667 3199800 SMP2_000280 CC(C)CCC[C@@H](C)[C@H]1CC(=O)[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 M20 compound treatment -0.158 -0.137 -0.32 0.1 0.109 0.3 -0.4 -0.364862694300518 -0.751665553572852 -0.4471 -0.5134 3199801 SMP2_000281 CO[C@@H]([C@H](O)CC(=O)[C@@H](C)[C@@H](O)CC[C@@H](C)C1O[C@]2(CC[C@@H](C)C(CC[C@H](C)C(=O)C)O2)CC[C@@H]1C)[C@H](OC(=O)C[C@@H](O)C3=C(C)C(=O)OC3=O)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 M21 compound treatment 1.2 1.22 2.62 0.227 0.236 0.65 2.208 2.24313730569948 2.94422113752686 3.5879 0.898 257 SMP2_000282 CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=O)CCCCC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 M22 compound treatment -0.357 -0.336 -0.79 -0.25 -0.241 -0.66 -0.158 -0.122862694300518 -0.253113449435819 -0.9847 -0.9275 3076883 SMP2_000283 CCC(C)C1NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(N)CSSCC(NC(=O)C(CC(=O)N)NC(=O)C(CCC(=O)N)NC1=O)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 M23 compound treatment 0.067 0.0881 0.21 0.111 0.12 0.33 0.0 0.0351373056994819 0.072387511116458 0.3518 0.8882 2059 SMP2_000284 CC(C)CC(N)C(O)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(CC(=O)O)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 M24 compound treatment 0.316 0.337 0.79 0.0 0.00894 0.02 -0.045 -0.0098626943005181 -0.0203184586610893 0.4603 0.58 2350 SMP2_000285 Cc1c(C)c2OC(C)(CN3CCN(CC3)c4cc(nc(n4)N5CCCC5)N6CCCC6)CCc2c(C)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 N01 mock treatment -0.095 -0.0739 -0.17 -0.294 -0.285 -0.78 0.074 0.109137305699482 0.22483732808398 -0.4228 -0.5074 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 N02 mock treatment 0.292 0.313 0.74 0.118 0.127 0.35 -0.083 -0.0478626943005181 -0.0986034998065738 0.5697 0.694 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 N03 compound treatment 0.296 0.317 0.75 -0.02 -0.0111 -0.03 0.056 0.0911373056994819 0.187754940172961 0.5216 0.6775 3076955 SMP2_000286 CC(C)(C)[C@]1(O)C[C@@H]2OC(=O)CC23C(=O)O[C@@H]4OC(=O)[C@H](O)C413 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 N04 compound treatment 0.87 0.891 2.1 0.444 0.453 1.24 0.407 0.442137305699482 0.910861504437831 2.4547 0.9432 907302 SMP2_000287 CN1CC[C@]2(C)C1N(C)c3ccc(O)cc32 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 N05 compound treatment 0.208 0.229 0.54 0.269 0.278 0.76 0.276 0.311137305699482 0.640984125752082 1.1222 0.9901 3199802 SMP2_000288 CSC(=S)NCc1c[nH]c2ccccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 N06 compound treatment -0.053 -0.0319 -0.08 0.323 0.332 0.91 -0.121 -0.0858626943005181 -0.176888540952058 0.3812 0.4089 398 SMP2_000289 OC[C@H]1NC[C@@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 N07 compound treatment 0.077 0.0981 0.23 0.481 0.49 1.35 0.577 0.612137305699482 1.26108405693079 1.6386 0.8814 1975 SMP2_000290 C[C@@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@@]43C)[C@@]2(O)CC[C@@H]1c5ccc(=O)oc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 N08 compound treatment 0.125 0.146 0.34 -0.087 -0.0781 -0.21 -0.31 -0.274862694300518 -0.566253614017757 -0.2523 -0.3624 1026746 SMP2_000291 OCc1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 N09 compound treatment 0.059 0.0801 0.19 0.077 0.0859 0.24 -0.059 -0.0238626943005181 -0.0491603159252152 0.2168 0.7081 810 SMP2_000292 CCCCC[C@@H]1[C@@H](OC(=O)CC(C)C)[C@H](C)OC(=O)[C@@H](NC(=O)c2cccc(NC=O)c2O)[C@@H](C)OC1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 N10 compound treatment 0.154 0.175 0.41 0.333 0.342 0.94 0.0 0.0351373056994819 0.072387511116458 0.8221 0.7993 3176068 SMP2_000293 CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 N11 compound treatment 0.0 0.0211 0.05 -0.077 -0.0681 -0.19 0.0 0.0351373056994819 0.072387511116458 -0.0375 -0.1815 2018 SMP2_000294 NC1=NC(=O)/C(=C/2\CCNC(=O)c3[nH]ccc23)/N1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 N12 compound treatment 0.1 0.121 0.28 0.111 0.12 0.33 0.182 0.217137305699482 0.447331655550094 0.613 0.9818 1090 SMP2_000295 CCC[C@@H]1C[C@H](N(C)C1)C(=O)NC(C(C)Cl)C2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 N13 compound treatment -0.192 -0.171 -0.4 0.167 0.176 0.48 0.033 0.0681373056994819 0.140371888953326 0.1281 0.1988 3199804 SMP2_000296 CC(C)CC(NC(=O)C(Cc1ccc(OP(O)(O)O)cc1)NC(=O)C2CCCN2C(=O)C)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)NC(CCCCN)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 N14 compound treatment -0.042 -0.0209 -0.05 0.118 0.127 0.35 0.05 0.0851373056994819 0.175394144202622 0.2743 0.697 1000674 SMP2_000297 COc1cccc2C(=O)c3c(O)c4CC(O)(CC(OC5CC(N)C(O)C(C)O5)c4c(O)c3C(=O)c12)C(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 N15 compound treatment 0.0 0.0211 0.05 -0.056 -0.0471 -0.13 -0.214 -0.178862694300518 -0.368480878492323 -0.2587 -0.6572 1084811 SMP2_000298 Cc1c2[nH]c3ccc(O)cc3c2c(C)c4cnccc14 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 N16 compound treatment -0.037 -0.0159 -0.04 0.069 0.0779 0.21 -0.119 -0.0838626943005181 -0.172768275628612 0.0023 0.0084 3077040 SMP2_000299 CC(C)[C@H]1CN2CCC[C@H]2[C@@]3(O)O[C@](CC(=O)[C@H]4CN(C)[C@@H]5Cc6c[nH]c7cccc(C5=C4)c67)(C(C)C)C(=O)N13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 N17 compound treatment 0.781 0.802 1.89 0.069 0.0779 0.21 0.143 0.178137305699482 0.366986481742886 1.425 0.7367 1108916 SMP2_000300 NCCCCC(NC(=O)C(Cc1c[nH]cn1)NC(=O)CN)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 N18 compound treatment 0.0 0.0211 0.05 0.12 0.129 0.35 0.0 0.0351373056994819 0.072387511116458 0.275 0.7535 3177114 SMP2_000301 CN(C)c1cc2c(Nc3ccc4n(Cc5ccccc5)ncc4c3)ncnc2cn1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 N19 compound treatment 0.214 0.235 0.55 -0.069 -0.0601 -0.17 -0.111 -0.0758626943005181 -0.156287214334825 0.1338 0.2238 3076041 SMP2_000302 COc1cc(/C=C/c2cccc[n+]2C)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 N20 compound treatment 0.053 0.0741 0.17 -0.192 -0.183 -0.5 -0.256 -0.220862694300518 -0.4550064502847 -0.4524 -0.6461 1734 SMP2_000303 Nc1nnc(c(N)n1)c2cccc(Cl)c2Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 N21 compound treatment -0.059 -0.0379 -0.09 -0.077 -0.0681 -0.19 0.222 0.257137305699482 0.529736962019025 0.1464 0.2574 3076048 SMP2_000304 OC[C@H]1O[C@@H](Oc2c[nH]c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 N22 compound treatment 0.071 0.0921 0.22 0.103 0.112 0.31 0.235 0.270137305699482 0.556518686621428 0.624 0.9289 1000089 SMP2_000305 COC1C(C)OC(OC2CC(C)(O)C(C(=O)OC)c3cc4C(=O)c5c6OC7OC(C)(C(O)C(C7O)N(C)C)c6cc(O)c5C(=O)c4c(O)c23)C(OC)C1(C)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 N23 compound treatment 0.2 0.221 0.52 0.08 0.0889 0.24 0.222 0.257137305699482 0.529736962019025 0.7473 0.956 628 SMP2_000306 Brc1ccc2[nH]c-3c(CC(=O)Nc4ccccc34)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 N24 compound treatment 0.172 0.193 0.45 0.0 0.00894 0.02 0.304 0.339137305699482 0.698667840280333 0.6799 0.8154 1273 SMP2_000307 C[C@@]12CC(=O)C3C(CCC4=CC(=O)C=C[C@]34C)C2CC[C@]1(O)C(=O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 O01 mock treatment 0.12 0.141 0.33 -0.1 -0.0911 -0.25 -0.091 -0.0558626943005181 -0.11508456110036 -0.0192 -0.0446 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 O02 mock treatment -0.333 -0.312 -0.73 -0.019 -0.0101 -0.03 0.167 0.202137305699482 0.416429665624245 -0.1991 -0.2359 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 O03 compound treatment 0.043 0.0641 0.15 0.325 0.334 0.92 0.056 0.0911373056994819 0.187754940172961 0.7253 0.7645 1059696 SMP2_000308 CC1CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 O04 compound treatment -0.184 -0.163 -0.38 0.302 0.311 0.85 -0.263 -0.227862694300518 -0.469427378916763 0.001 0.001 988 SMP2_000309 COc1ccc2[nH]cc(CCNC(=O)C)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 O05 compound treatment -0.04 -0.0189 -0.04 -0.344 -0.335 -0.92 0.264 0.299137305699482 0.616262533811403 -0.2014 -0.1816 413 SMP2_000310 CCCCCC[C@@H]([C@@H](C)O)n1cnc2c(N)ncnc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 O06 compound treatment 0.333 0.354 0.83 -0.133 -0.124 -0.34 0.111 0.146137305699482 0.301062236567742 0.458 0.4825 3199805 SMP2_000311 NC(=O)OC[C@H]1[C@@H]2NC(=N)N[C@]23N(CCC3(O)O)C(=N)N1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 O07 compound treatment 0.143 0.164 0.39 -0.133 -0.124 -0.34 -0.148 -0.112862694300518 -0.232512122818587 -0.1081 -0.1914 2081802 SMP2_000312 CC[C@@]1(O)C(=O)OCc2c1cc3-c4nc5ccc(O)c(CN(C)C)c5cc4Cn3c2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 O08 compound treatment -0.056 -0.0349 -0.08 -0.093 -0.0841 -0.23 -0.036 -8.62694300518101E-4 -0.00177726470557985 -0.1818 -0.7415 1080649 SMP2_000313 CC1(CC2(O)OC3O1)C4(CC2C34COC(=O)c5ccccc5)OC6OC(CO)C(O)C(O)C6O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 O09 compound treatment 0.125 0.146 0.34 0.07 0.0789 0.22 0.1 0.135137305699482 0.278400777288785 0.4844 0.9833 3076119 SMP2_000314 CNc1ccc2ccccc2c1N=Nc3ccc(N=Nc4ccccc4)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 O10 compound treatment 0.133 0.154 0.36 -0.033 -0.0241 -0.07 0.091 0.126137305699482 0.259859583333276 0.3212 0.7123 1072985 SMP2_000315 CC1C(O)C2(O)C(C3C=C(CO)CC4(O)C(C=C(C)C4=O)C13O)C2(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 O11 compound treatment 0.25 0.271 0.64 0.3 0.309 0.85 0.087 0.122137305699482 0.251619052686383 1.0036 0.9197 3076122 SMP2_000316 CC(=C[C@H](C=C)C(C)(C)O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 O12 compound treatment -0.316 -0.295 -0.69 -0.097 -0.0881 -0.24 0.125 0.160137305699482 0.329904093831867 -0.3497 -0.4343 3001166 SMP2_000317 C[C@H]/1CC[C@@H]2C[C@H](C[C@@](O)(O2)[C@@H]3CSC(=O)N3)OC(=O)\C=C(\C)/CC/C=C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 O13 compound treatment -0.077 -0.0559 -0.13 0.263 0.272 0.75 -0.115 -0.0798626943005181 -0.164527744981719 0.2605 0.3356 189 SMP2_000318 CCCCCC(O)c1cccc(OCc2ccc3ccccc3n2)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 O14 compound treatment 0.16 0.181 0.43 0.007 0.0159 0.04 0.636 0.671137305699482 1.38263188397246 1.0695 0.7389 3199895 SMP2_000319 CSCCC(NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)C(Cc2ccccc2)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)O)NC(=O)C3CCCN3C(=O)C(CC(=O)N)NC(=O)C4CCCN4C(=O)C(N)CCCCN)C(=O)N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 O15 compound treatment 0.0 0.0211 0.05 0.067 0.0759 0.21 0.633 0.668137305699482 1.37645148598729 0.9439 0.6775 2305 SMP2_000320 COC1=C(N)C(=O)c2nc(ccc2C1=O)c3nc(C(=O)O)c(C)c(c3N)c4ccc(OC)c(OC)c4O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 O16 compound treatment -0.194 -0.173 -0.41 0.5 0.509 1.4 -0.035 1.37305699481893E-4 2.82867956143409E-4 0.5727 0.3933 3076126 SMP2_000321 Nc1ncnc2n([C@@H]3OC4COP(O)(S)O[C@@H]4C3O)c(nc12)N5CCCCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 O17 compound treatment -0.038 -0.0169 -0.04 -0.116 -0.107 -0.29 0.063 0.0981373056994819 0.202175868805024 -0.076 -0.2117 2080871 SMP2_000322 CC1=C(O)C(=O)[C@@H]2O[C@@H]2C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 O18 compound treatment -0.233 -0.212 -0.5 0.0 0.00894 0.02 -0.143 -0.107862694300518 -0.22221145950997 -0.4019 -0.7357 3076175 SMP2_000323 COc1cc(ccc1O)[C@H]2Oc3cc(ccc3O[C@@H]2CO)[C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 O19 compound treatment 0.095 0.116 0.27 0.28 0.289 0.79 -0.242 -0.206862694300518 -0.426164593020574 0.37 0.393 3199896 SMP2_000324 CC(C)CCC[C@@H](C)[C@H]1CC(=O)C2=C3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 O20 compound treatment 0.056 0.0771 0.18 0.455 0.464 1.27 0.739 0.774137305699482 1.59482554812996 1.7615 0.8594 3076177 SMP2_000325 COc1cc(ccc1O)c2cc(=O)c3c(O)cc(OC4OC(CO)C(O)C(O)C4OS(=O)(=O)O)cc3o2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 O21 compound treatment -0.062 -0.0409 -0.1 -0.167 -0.158 -0.43 -0.273 -0.237862694300518 -0.490028705533996 -0.5892 -0.8903 2119025 SMP2_000326 Nc1nc(S)c2nc[nH]c2n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 O22 compound treatment -0.067 -0.0459 -0.11 0.519 0.528 1.45 -0.045 -0.0098626943005181 -0.0203184586610893 0.7635 0.5248 2081802 SMP2_000327 CC[C@@]1(O)C(=O)OCc2c1cc3-c4nc5ccc(O)c(CN(C)C)c5cc4Cn3c2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 O23 compound treatment -0.562 -0.541 -1.27 -0.31 -0.301 -0.83 -0.72 -0.684862694300518 -1.4109080053243 -2.0268 -0.9781 316 SMP2_000328 CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 O24 compound treatment 0.111 0.132 0.31 0.147 0.156 0.43 0.042 0.0771373056994819 0.158913082908836 0.5186 0.9383 1004963 SMP2_000329 CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1C)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 P01 mock treatment -0.231 -0.21 -0.49 -0.217 -0.208 -0.57 -0.242 -0.206862694300518 -0.426164593020574 -0.8612 -0.9929 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 P02 mock treatment 0.125 0.146 0.34 0.2 0.209 0.57 0.125 0.160137305699482 0.329904093831867 0.7204 0.9656 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 P03 compound treatment -0.222 -0.201 -0.47 0.0 0.00894 0.02 0.139 0.174137305699482 0.358745951095993 -0.0515 -0.0868 3199897 SMP2_000330 CS[C@]12CC3=CC=CC(O)[C@H]3N2C(=O)[C@@](CO)(SC)N(C)C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 P04 compound treatment 0.154 0.175 0.41 0.258 0.267 0.73 0.119 0.154137305699482 0.317543297861528 0.8447 0.9393 2060488 SMP2_000331 CC(=CCC[C@@](C)(O)C=C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 P05 compound treatment 0.32 0.341 0.8 -0.359 -0.35 -0.96 1.025 1.06013730569948 2.15813866343976 1.154 0.4625 1968 SMP2_000332 C[C@@H]1CC2OC3CC4OC(=O)C=C(C)C4O[C@@]3(C)CC2OC5CC[C@@]6(C)O[C@@]7(C)CC8OC9CC%10O[C@@]%11(C)[C@@H](O)C[C@@H](CC(=C)C=O)OC%11CC%10OC9C=CC[C@]8(C)OC7CC6OC15 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 P06 compound treatment 0.208 0.229 0.54 0.186 0.195 0.54 -0.125 -0.0898626943005181 -0.185129071598951 0.5136 0.6566 1000053 SMP2_000333 OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 P07 compound treatment -0.13 -0.109 -0.26 -0.107 -0.0981 -0.27 -0.176 -0.140862694300518 -0.290195837346838 -0.471 -0.9987 1977 SMP2_000334 CC12CCc3occc3[C@H]2CCC4(CC5CC[C@H]41)C[C@]5(O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 P08 compound treatment 0.19 0.211 0.5 0.172 0.181 0.5 -0.235 -0.199862694300518 -0.411743664388511 0.3361 0.4126 1693 SMP2_000335 NCCCNCCSP(=O)(O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 P09 compound treatment -0.211 -0.19 -0.45 -0.062 -0.0531 -0.15 0.063 0.0981373056994819 0.202175868805024 -0.2253 -0.4405 3199899 SMP2_000336 CC[C@@H]1[C@H](O)[C@@H](C)C/C(=C\C=C/C(=C(\OC(=O)\C(=C/C(=C\[C@H](C)C1O)/C)\OC)/[C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](OC3CC(O)C(OC(=O)N)C(C)O3)[C@H](C)[C@H](O2)/C=C/C)/OC)/C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 P10 compound treatment -0.222 -0.201 -0.47 -0.172 -0.163 -0.45 -0.59 -0.554862694300518 -1.14309075930027 -1.1915 -0.9057 446 SMP2_000337 COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 P11 compound treatment -0.105 -0.0839 -0.2 0.143 0.152 0.42 -0.097 -0.0618626943005181 -0.1274453570707 0.0535 0.1118 360 SMP2_000338 Oc1ccc(cc1)c2cc(=O)c3c(O)cc(O)cc3o2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 P12 compound treatment -0.074 -0.0529 -0.12 0.03 0.0389 0.11 0.585 0.620137305699482 1.27756511822457 0.7276 0.5648 3068886 SMP2_000339 CC(C)/N=c/1\cc2n(c3ccc(Cl)cc3)c4ccccc4nc2cc1Nc5ccc(Cl)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 P13 compound treatment 0.13 0.151 0.36 0.522 0.531 1.46 0.08 0.115137305699482 0.23719812405432 1.1845 0.7792 1817 SMP2_000340 CC(=O)O[C@@]12CO[C@H]2C[C@@H](O)[C@@]3(C)[C@H]1[C@H](OC(=O)c4ccccc4)[C@@]5(O)C[C@H](OC(=O)[C@@H](O)[C@H](NC(=O)OC(C)(C)C)c6ccccc6)C(=C([C@H](O)C3=O)C5(C)C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 P14 compound treatment 0.0 0.0211 0.05 -0.031 -0.0221 -0.06 -0.066 -0.0308626943005181 -0.0635812445572781 -0.043 -0.4263 3076236 SMP2_000341 COc1ccc(C=Cc2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 P15 compound treatment 0.593 0.614 1.44 0.935 0.944 2.59 0.313 0.348137305699482 0.717209034235843 2.7456 0.8989 832320 SMP2_000342 CC[C@H](C)[C@H](NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)C)C(=O)N[C@@H](C(=O)C)C(=O)N[C@@H](CC(C)C)[C@@]1(O)O[C@H](C)[C@H](N[C@@]1(C)CO)C=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 P16 compound treatment 0.25 0.271 0.64 0.517 0.526 1.45 0.176 0.211137305699482 0.434970859579754 1.4537 0.8873 2069 SMP2_000343 CC12CCC3C(CCC4=C(O)C(=O)CCC34C)C2CCC1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 P17 compound treatment 0.125 0.146 0.34 -0.25 -0.241 -0.66 0.371 0.406137305699482 0.836696728615793 0.2991 0.2668 3199902 SMP2_000344 CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C2CCCN2C(=O)C(C)NC(=O)C(N)CO)C(=O)N3CCCC3C(=O)NC(CC(C)C)C(=O)NC(Cc4ccccc4)C(=O)NCC(=O)NC(Cc5ccccc5)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 P18 compound treatment -0.043 -0.0219 -0.05 0.027 0.0359 0.1 0.094 0.129137305699482 0.266039981318446 0.1809 0.6272 2100 SMP2_000345 COC(=O)CC(O)(CCCC(C)(C)O)C(=O)O[C@H]1[C@H]2c3cc4OCOc4cc3CCN5CCC[C@]25C=C1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 P19 compound treatment -0.542 -0.521 -1.23 -0.067 -0.0581 -0.16 -0.212 -0.176862694300518 -0.364360613168876 -1.0099 -0.7839 613 SMP2_000346 Oc1cc(/C=C/c2ccc(O)c(O)c2)oc(=O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 P20 compound treatment 0.2 0.221 0.52 -0.187 -0.178 -0.49 0.414 0.449137305699482 0.925282433069894 0.5521 0.4723 3076242 SMP2_000347 CC1(C)O[C@H]2CC(=O)OC[C@]23[C@H]4CC[C@@](C)([C@@H](OC5OC(CO)C(O)C(O)C5O)c6ccoc6)[C@@]7(O[C@@H]7C(=O)O)[C@]4(C)C(=O)C[C@]13C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 P21 compound treatment -0.158 -0.137 -0.32 -0.429 -0.42 -1.15 0.118 0.153137305699482 0.315483165199804 -0.6701 -0.5408 3199903 SMP2_000348 C/C=C(/C)\C(=O)O[C@H]1C(=C[C@]2([C@H](C)C[C@H]3[C@@H](C3(C)C)[C@]4(C)C=C(CO)[C@@H](O)[C@@]12O)C4=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 P22 compound treatment 0.158 0.179 0.42 0.077 0.0859 0.24 0.054 0.0891373056994819 0.183634674849515 0.4856 0.9398 1048361 SMP2_000349 c1ccc2c(c1)[nH]c3cnccc32 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 P23 compound treatment 0.053 0.0741 0.17 0.098 0.107 0.29 0.0 0.0351373056994819 0.072387511116458 0.3121 0.8936 832145 SMP2_000350 OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@H]2NC(=O)C(=O)N21 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2099 P24 compound treatment 1.379 1.4 2.79 1.857 1.87 3.65 1.462 1.49713730569948 2.52816066345752 5.1759 0.9875 2260 SMP2_000351 Cc1cc(O)c2c(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6c(=O)c7c(O)cc(CO)c8c1c2c(c34)c(c65)c78 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 A01 compound treatment 0.0 0.0211 0.05 0.267 0.276 0.76 -0.211 -0.175862694300518 -0.362300480507153 0.2573 0.3056 3052787 PK04_100001 CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCNC(=O)CS 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 A02 compound treatment 0.867 0.888 2.09 0.063 0.0719 0.2 0.846 0.881137305699482 1.81525974293435 2.3684 0.8536 3052649 PK04_100002 C[N+](C)(C)CCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)CNC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 A03 compound treatment -0.742 -0.721 -1.7 -0.778 -0.769 -2.11 -0.641 -0.605862694300518 -1.24815752504816 -2.9198 -0.9787 3176622 PK04_100003 CN(C)CCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)[C@@H]4CCCN4C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 A04 compound treatment -0.103 -0.0819 -0.19 0.12 0.129 0.35 0.25 0.285137305699482 0.587420676547277 0.4325 0.607 3175961 PK04_100004 CC(=O)NCCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCC[N+](C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 A05 compound treatment -0.145 -0.124 -0.29 0.316 0.325 0.89 0.792 0.827137305699482 1.70401257920129 1.331 0.6841 3176556 PK04_100005 CN(C)CCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)[C@H](Cc4ccccc4)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 A06 compound treatment -0.059 -0.0379 -0.09 0.091 0.0999 0.27 -0.154 -0.118862694300518 -0.244872918788926 -0.0343 -0.0905 3176630 PK04_100006 C[N+](C)(C)CCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)[C@@H]4CCCN4C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 A07 compound treatment 0.385 0.406 0.96 -0.45 -0.441 -1.21 0.133 0.168137305699482 0.346385155125654 0.0519 0.0328 3175901 PK04_100007 NCCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)[C@H](CCCCN)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 A08 compound treatment 0.067 0.0881 0.21 0.048 0.0569 0.16 -0.182 -0.146862694300518 -0.302556633317178 0.0353 0.0886 3176729 PK04_100008 C[N+](C)(C)CCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)[C@H](CCCC[N+](C)(C)C)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 A09 compound treatment -0.071 -0.0499 -0.12 -0.045 -0.0361 -0.1 0.182 0.217137305699482 0.447331655550094 0.1333 0.2819 3052580 PK04_100009 CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 A10 compound treatment -0.071 -0.0499 -0.12 -0.13 -0.121 -0.33 -0.091 -0.0558626943005181 -0.11508456110036 -0.3262 -0.8793 3176731 PK04_100010 C[N+](C)(C)CCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)[C@H](CCCC[N+](C)(C)C)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 A11 compound treatment 0.0 0.0211 0.05 0.077 0.0859 0.24 -0.263 -0.227862694300518 -0.469427378916763 -0.106 -0.2008 3176633 PK04_100011 Oc1ccc(cc1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)OCCOc5ccc(cc5)[C@H]6N7[C@@H]([C@@H](C(=O)OCC=C)[C@]68C(=O)Nc9ccc(I)cc98)C(=O)O[C@@H]([C@@H]7c%10ccccc%10)c%11ccccc%11 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 A12 compound treatment -0.056 -0.0349 -0.08 0.3 0.309 0.85 -0.045 -0.0098626943005181 -0.0203184586610893 0.431 0.5052 3176445 PK04_100012 CC(=O)NCCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCC[N+](C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 A13 mock treatment -0.045 -0.0239 -0.06 -0.643 -0.634 -1.74 -0.75 -0.714862694300518 -1.472711985176 -1.8886 -0.8276 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 A14 mock treatment 0.154 0.175 0.41 0.125 0.134 0.37 -0.381 -0.345862694300518 -0.71252303300011 0.039 0.0432 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 A15 compound treatment 0.0 0.0211 0.05 -0.235 -0.226 -0.62 0.706 0.741137305699482 1.52684117029309 0.5516 0.3345 3175963 PK04_100013 CC(=O)NCCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 A16 compound treatment 0.333 0.354 0.83 -0.045 -0.0361 -0.1 -0.382 -0.346862694300518 -0.714583165661833 0.0112 0.0102 3052785 PK04_100014 CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCCNC(=O)CS 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 A17 compound treatment 0.611 0.632 1.49 0.526 0.535 1.47 -0.035 1.37305699481893E-4 2.82867956143409E-4 1.7073 0.8166 3052837 PK04_100015 Oc1ccc(cc1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)OCCOc5ccc(cc5)[C@@H]6N7[C@H]([C@H](C(=O)OCC=C)[C@@]68C(=O)Nc9ccc(I)cc98)C(=O)O[C@H]([C@H]7c%10ccccc%10)c%11ccccc%11 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 A18 compound treatment -0.209 -0.188 -0.44 -0.286 -0.277 -0.76 -0.182 -0.146862694300518 -0.302556633317178 -0.8694 -0.934 3176262 PK04_100016 OCCOc1cccc(c1)[C@H]2[C@H](C[C@@H]3N2C(=O)CNC3=O)C(=O)NCCCCCCNC(=O)CS 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 A19 compound treatment -0.207 -0.186 -0.44 1.227 1.24 3.06 0.364 0.399137305699482 0.82227579998373 1.9911 0.6218 3176686 PK04_100017 CN(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 A20 compound treatment 0.0 0.0211 0.05 -0.174 -0.165 -0.45 0.026 0.0611373056994819 0.125950960321263 -0.1604 -0.339 3176371 PK04_100018 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCc4ccc(F)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 A21 compound treatment -0.053 -0.0319 -0.08 -0.087 -0.0781 -0.21 -0.158 -0.122862694300518 -0.253113449435819 -0.3133 -0.921 3052829 PK04_100019 OC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)[C@@H]4CCCN4C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 A22 compound treatment -0.214 -0.193 -0.45 0.0 0.00894 0.02 -0.261 -0.225862694300518 -0.465307113593317 -0.5164 -0.794 3052833 PK04_100020 Oc1ccc(cc1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)NCc5ccc(F)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 A23 compound treatment 0.071 0.0921 0.22 0.04 0.0489 0.13 -0.053 -0.0178626943005181 -0.0367995199548755 0.1815 0.7044 3052878 PK04_100021 CN(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 A24 compound treatment -0.261 -0.24 -0.56 0.0 0.00894 0.02 0.04 0.0751373056994819 0.154792817585389 -0.2222 -0.3795 3052694 PK04_100022 CN(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCNC(=O)CS 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 B01 compound treatment 0.052 0.0731 0.17 1.353 1.36 3.2 0.63 0.665137305699482 1.37027108800212 2.7397 0.7855 3052928 PK04_100023 CN(C)CCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)[C@H](CCCCN)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 B02 compound treatment 0.409 0.43 1.01 0.0 0.00894 0.02 -0.05 -0.0148626943005181 -0.0306191219697057 0.5807 0.5735 3052800 PK04_100024 Oc1ccc(cc1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@H](Cc4ccccc4)NC3=O)C(=O)OCCOc5ccc(cc5)[C@H]6N7[C@@H]([C@@H](C(=O)OCC=C)[C@]68C(=O)Nc9ccc(I)cc98)C(=O)O[C@@H]([C@@H]7c%10ccccc%10)c%11ccccc%11 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 B03 compound treatment 0.091 0.112 0.26 0.111 0.12 0.33 0.133 0.168137305699482 0.346385155125654 0.5425 0.9936 3052842 PK04_100025 NCCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)CNC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 B04 compound treatment 0.609 0.63 1.48 0.067 0.0759 0.21 -0.218 -0.182862694300518 -0.376721409139216 0.7588 0.4916 3176782 PK04_100026 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 B05 compound treatment -0.114 -0.0929 -0.22 -0.115 -0.106 -0.29 -0.045 -0.0098626943005181 -0.0203184586610893 -0.3061 -0.8392 3175971 PK04_100027 CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCCN 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 B06 compound treatment 0.067 0.0881 0.21 0.042 0.0509 0.14 -0.3 -0.264862694300518 -0.545652287400524 -0.1145 -0.1908 3176561 PK04_100028 Oc1ccc(cc1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@H](Cc4ccccc4)NC3=O)C(=O)NCCCCCCNC(=O)CS 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 B07 compound treatment -0.143 -0.122 -0.29 0.0 0.00894 0.02 0.273 0.308137305699482 0.634803727766912 0.2152 0.3087 3176369 PK04_100029 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCCN 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 B08 compound treatment -0.187 -0.166 -0.39 -0.138 -0.129 -0.35 -0.367 -0.331862694300518 -0.683681175735984 -0.8248 -0.9553 3176441 PK04_100030 CC(=O)NCCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCCNC(=O)CS 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 B09 compound treatment -0.222 -0.201 -0.47 -0.074 -0.0651 -0.18 -0.059 -0.0238626943005181 -0.0491603159252152 -0.4044 -0.7967 3052641 PK04_100031 OCCOc1cccc(c1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)OCCOc5ccc(cc5)[C@@H]6N7[C@H]([C@H](C(=O)OCC=C)[C@@]68C(=O)Nc9ccccc98)C(=O)O[C@H]([C@H]7c%10ccccc%10)c%11ccccc%11 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 B10 compound treatment -0.071 -0.0499 -0.12 -0.042 -0.0331 -0.09 0.059 0.0941373056994819 0.193935338158131 -0.0082 -0.0337 3176555 PK04_100032 CN(C)CCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)[C@H](Cc4ccccc4)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 B11 compound treatment 0.2 0.221 0.52 0.0 0.00894 0.02 0.1 0.135137305699482 0.278400777288785 0.4752 0.8048 3176554 PK04_100033 CC(=O)NCCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccccc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 B12 compound treatment 0.0 0.0211 0.05 0.0 0.00894 0.02 0.429 0.464137305699482 0.956184422995743 0.5949 0.6211 3052747 PK04_100034 CN(C)CCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)[C@H](CCCCNC(=O)C)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 B13 mock treatment -0.1 -0.0789 -0.19 0.563 0.572 1.57 0.094 0.129137305699482 0.266039981318446 0.9538 0.5944 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 B14 mock treatment -0.588 -0.567 -1.33 -0.444 -0.435 -1.2 0.05 0.0851373056994819 0.175394144202622 -1.3588 -0.7551 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 B15 compound treatment 0.333 0.354 0.83 0.1 0.109 0.3 0.0 0.0351373056994819 0.072387511116458 0.6956 0.7832 3052707 PK04_100035 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccccc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 B16 compound treatment 0.167 0.188 0.44 -0.138 -0.129 -0.35 0.238 0.273137305699482 0.562699084606597 0.3756 0.4702 3176447 PK04_100036 CC(=O)NCCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 B17 compound treatment -0.206 -0.185 -0.43 0.32 0.329 0.9 -0.057 -0.0218626943005181 -0.0450400506017686 0.2447 0.2437 3176194 PK04_100037 NCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)[C@@H]4CCCN4C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 B18 compound treatment 0.059 0.0801 0.19 -0.192 -0.183 -0.5 0.25 0.285137305699482 0.587420676547277 0.1576 0.1979 3176504 PK04_100038 CC(C)C[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCNC(=O)CS 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 B19 compound treatment 0.0 0.0211 0.05 0.115 0.124 0.34 -0.05 -0.0148626943005181 -0.0306191219697057 0.2076 0.6009 3176439 PK04_100039 CC(=O)NCCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCN 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 B20 compound treatment -0.333 -0.312 -0.73 -0.179 -0.17 -0.47 -0.174 -0.138862694300518 -0.286075572023392 -0.8585 -0.9376 3176678 PK04_100040 Oc1ccc(cc1)[C@@H]2[C@@H](C[C@H]3N2C(=O)CNC3=O)C(=O)NCCCCCNC(=O)CS 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 B21 compound treatment 0.211 0.232 0.55 0.154 0.163 0.45 0.471 0.506137305699482 1.04270999478812 1.1758 0.9337 3176260 PK04_100041 NCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)CNC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 B22 compound treatment 0.286 0.307 0.72 -0.026 -0.0171 -0.05 0.278 0.313137305699482 0.645104391075528 0.7625 0.7863 3176621 PK04_100042 CN(C)CCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)[C@@H]4CCCN4C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 B23 compound treatment 0.267 0.288 0.68 0.259 0.268 0.74 0.524 0.559137305699482 1.15189702585945 1.4814 0.9709 3176370 PK04_100043 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCN 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 B24 compound treatment -0.286 -0.265 -0.62 0.0 0.00894 0.02 -0.56 -0.524862694300518 -1.08128677944858 -0.9699 -0.777 3176636 PK04_100044 Oc1ccc(cc1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)OCCOc5ccc(cc5)[C@H]6N7[C@@H]([C@@H](C(=O)OCC=C)[C@]68C(=O)Nc9ccccc98)C(=O)O[C@@H]([C@@H]7c%10ccccc%10)c%11ccccc%11 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 C01 compound treatment -0.261 -0.24 -0.56 0.158 0.167 0.46 -0.045 -0.0098626943005181 -0.0203184586610893 -0.0727 -0.0999 3052532 PK04_100045 CC(=O)NCCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCNC(=O)CS 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 C02 compound treatment -0.231 -0.21 -0.49 0.483 0.492 1.35 -0.097 -0.0618626943005181 -0.1274453570707 0.4218 0.2919 3052638 PK04_100046 C[N+](C)(C)CCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)[C@@H]4CCCN4C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 C03 compound treatment -0.087 -0.0659 -0.15 -0.167 -0.158 -0.43 0.242 0.277137305699482 0.57093961525349 -0.0106 -0.0144 3052540 PK04_100047 CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCN(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 C04 compound treatment 0.44 0.461 1.08 0.226 0.235 0.65 -0.348 -0.312862694300518 -0.644538655163241 0.6269 0.4423 3052751 PK04_100048 CC(=O)NCCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCC[N+](C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 C05 compound treatment -0.129 -0.108 -0.25 0.438 0.447 1.23 -0.25 -0.214862694300518 -0.442645654314361 0.3069 0.2308 3052702 PK04_100049 CN(C)CCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)[C@H](CCCC[N+](C)(C)C)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 C06 compound treatment 0.16 0.181 0.43 0.286 0.295 0.81 -0.043 -0.0078626943005181 -0.0161981933376428 0.7045 0.7694 3176680 PK04_100050 C[N+](C)(C)CCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)CNC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 C07 compound treatment 0.208 0.229 0.54 -0.111 -0.102 -0.28 -0.138 -0.102862694300518 -0.211910796201354 0.0269 0.0419 3052743 PK04_100051 CN(C)CCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)[C@H](CCCCN)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 C08 compound treatment -0.176 -0.155 -0.36 -0.097 -0.0881 -0.24 0.793 0.828137305699482 1.70607271186301 0.6349 0.3605 3176043 PK04_100052 CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCC[N+](C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 C09 compound treatment -0.25 -0.229 -0.54 -0.172 -0.163 -0.45 -0.227 -0.191862694300518 -0.395262603094725 -0.7977 -0.9919 3052925 PK04_100053 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 C10 compound treatment 0.063 0.0841 0.2 0.034 0.0429 0.12 -0.042 -0.00686269430051811 -0.0141380606759195 0.1742 0.7547 3176324 PK04_100054 C[N+](C)(C)CCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)[C@H](CCCC[N+](C)(C)C)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 C11 mock treatment -0.375 -0.354 -0.83 -0.405 -0.396 -1.09 -0.72 -0.684862694300518 -1.4109080053243 -1.9235 -0.978 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 C12 mock treatment 0.143 0.164 0.39 -0.147 -0.138 -0.38 -0.227 -0.191862694300518 -0.395262603094725 -0.2243 -0.3347 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 C13 compound treatment 0.05 0.0711 0.17 -0.211 -0.202 -0.56 -0.161 -0.125862694300518 -0.259293847420989 -0.3737 -0.5883 3176376 PK04_100055 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 C14 compound treatment 0.125 0.146 0.34 0.0 0.00894 0.02 -0.226 -0.190862694300518 -0.393202470433002 -0.0144 -0.0275 3176324 PK04_100056 C[N+](C)(C)CCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)[C@H](CCCC[N+](C)(C)C)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 C15 mock treatment -0.08 -0.0589 -0.14 -0.032 -0.0231 -0.06 -0.294 -0.258862694300518 -0.533291491430185 -0.4244 -0.7653 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 C16 mock treatment 0.15 0.171 0.4 -0.294 -0.285 -0.78 0.136 0.171137305699482 0.352565553110823 -0.0163 -0.0171 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 C17 compound treatment -0.156 -0.135 -0.32 -0.383 -0.374 -1.03 -0.264 -0.228862694300518 -0.471487511578486 -1.0488 -0.893 3052884 PK04_100057 CN(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 C18 compound treatment 0.231 0.252 0.59 -0.3 -0.291 -0.8 -0.286 -0.250862694300518 -0.516810430136398 -0.4177 -0.3723 3176562 PK04_100058 Oc1ccc(cc1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@H](Cc4ccccc4)NC3=O)C(=O)NCCCCCCNC(=O)CS 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 C19 compound treatment 0.24 0.261 0.61 0.167 0.176 0.48 0.844 0.879137305699482 1.8111394776109 1.6794 0.8514 3176124 PK04_100059 OCCOc1cccc(c1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 C20 compound treatment -0.111 -0.0899 -0.21 0.125 0.134 0.37 0.375 0.410137305699482 0.844937259262686 0.5782 0.6115 3052784 PK04_100060 CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)NCc4ccc(F)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 C21 compound treatment 0.0 0.0211 0.05 0.5 0.509 1.4 0.045 0.0801373056994819 0.165093480894005 0.9314 0.661 3052792 PK04_100061 OC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)[C@H](Cc4ccccc4)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 C22 compound treatment -0.235 -0.214 -0.5 -0.067 -0.0581 -0.16 -0.174 -0.138862694300518 -0.286075572023392 -0.5478 -0.9124 3052749 PK04_100062 CC(=O)NCCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)NCc4ccc(F)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 C23 compound treatment 0.056 0.0771 0.18 0.314 0.323 0.89 -0.16 -0.124862694300518 -0.257233714759266 0.4685 0.4976 3176204 PK04_100063 OCCOc1cccc(c1)[C@H]2[C@H](C[C@@H]3N2C(=O)CNC3=O)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 C24 compound treatment -0.045 -0.0239 -0.06 0.034 0.0429 0.12 -0.167 -0.131862694300518 -0.271654643391329 -0.1212 -0.4019 3176041 PK04_100064 CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCNC(=O)CS 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 D01 compound treatment 0.182 0.203 0.48 0.292 0.301 0.83 -0.115 -0.0798626943005181 -0.164527744981719 0.6583 0.6793 3052926 PK04_100065 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccccc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 D02 compound treatment 0.167 0.188 0.44 0.367 0.376 1.03 0.227 0.262137305699482 0.540037625327641 1.1637 0.9333 3176201 PK04_100066 OCCOc1cccc(c1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)OCCOc5ccc(cc5)[C@H]6N7[C@@H]([C@@H](C(=O)OCC=C)[C@]68C(=O)Nc9ccc(I)cc98)C(=O)O[C@@H]([C@@H]7c%10ccccc%10)c%11ccccc%11 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 D03 compound treatment 0.519 0.54 1.27 0.032 0.0409 0.11 -0.067 -0.0318626943005181 -0.0656413772190014 0.7606 0.5955 3052885 PK04_100067 CN(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccccc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 D04 compound treatment 0.04 0.0611 0.14 0.036 0.0449 0.12 0.059 0.0941373056994819 0.193935338158131 0.2663 0.982 3176377 PK04_100068 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 D05 compound treatment -0.1 -0.0789 -0.19 -0.026 -0.0171 -0.05 0.289 0.324137305699482 0.667765850354484 0.2513 0.3618 3052790 PK04_100069 CC(C)C[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccccc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 D06 compound treatment -0.154 -0.133 -0.31 0.188 0.197 0.54 0.061 0.0961373056994819 0.198055603481578 0.2463 0.3757 3052881 PK04_100070 CN(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCCNC(=O)CS 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 D07 compound treatment 0.136 0.157 0.37 -0.102 -0.0931 -0.26 -0.311 -0.275862694300518 -0.56831374667948 -0.2623 -0.3621 3052536 PK04_100071 CC(=O)NCCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccccc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 D08 compound treatment -0.056 -0.0349 -0.08 -0.219 -0.21 -0.58 -0.341 -0.305862694300518 -0.630117726531179 -0.7444 -0.8672 3052923 PK04_100072 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCCNC(=O)CS 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 D09 compound treatment 0.35 0.371 0.87 0.593 0.602 1.65 -0.03 0.0051373056994819 0.0105835312647598 1.4651 0.7833 3052690 PK04_100073 CN(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCCN 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 D10 compound treatment 0.667 0.688 1.62 0.393 0.402 1.1 -0.118 -0.0828626943005181 -0.170708142966888 1.4737 0.7492 3052841 PK04_100074 CN(C)CCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)CNC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 D11 mock treatment -0.8 -0.779 -1.83 -0.333 -0.324 -0.89 -0.719 -0.683862694300518 -1.40884787266258 -2.3854 -0.963 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 D12 mock treatment 1.125 1.15 2.54 1.033 1.04 2.82 0.711 0.746137305699482 1.53714183360171 3.9834 0.9725 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 D13 compound treatment -0.16 -0.139 -0.33 0.261 0.27 0.74 0.13 0.165137305699482 0.340204757140484 0.436 0.496 3176624 PK04_100075 NCCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)[C@@H]4CCCN4C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 D14 compound treatment 0.091 0.112 0.26 0.379 0.388 1.07 -0.103 -0.0678626943005181 -0.139806153041039 0.687 0.6206 3176375 PK04_100076 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 D15 mock treatment -0.241 -0.22 -0.52 -0.345 -0.336 -0.92 -0.165 -0.129862694300518 -0.267534378067882 -0.9862 -0.9034 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 D16 mock treatment -0.393 -0.372 -0.87 -0.32 -0.311 -0.85 -0.5 -0.464862694300518 -0.957678819745179 -1.5515 -0.9988 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 D17 compound treatment 0.115 0.136 0.32 0.241 0.25 0.69 0.111 0.146137305699482 0.301062236567742 0.7552 0.9262 3176503 PK04_100077 CC(C)C[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCCN 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 D18 compound treatment -0.333 -0.312 -0.73 0.0 0.00894 0.02 0.238 0.273137305699482 0.562699084606597 -0.0845 -0.0914 3052543 PK04_100078 CC(C)C[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCNC(=O)CS 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 D19 compound treatment -0.143 -0.122 -0.29 -0.208 -0.199 -0.55 0.0 0.0351373056994819 0.072387511116458 -0.4395 -0.7069 3052538 PK04_100079 CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 D20 compound treatment 0.053 0.0741 0.17 0.167 0.176 0.48 0.143 0.178137305699482 0.366986481742886 0.5917 0.9369 3052705 PK04_100080 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCNC(=O)CS 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 D21 compound treatment 0.095 0.116 0.27 1.034 1.04 2.82 0.0 0.0351373056994819 0.072387511116458 1.8275 0.6449 3052691 PK04_100081 CN(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCN 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 D22 compound treatment 0.176 0.197 0.46 0.111 0.12 0.33 0.143 0.178137305699482 0.366986481742886 0.6699 0.9895 3052534 PK04_100082 CC(=O)NCCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCC[N+](C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 D23 compound treatment 0.0 0.0211 0.05 -0.033 -0.0241 -0.07 0.188 0.223137305699482 0.459692451520434 0.2559 0.5479 3176202 PK04_100083 OCCOc1cccc(c1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)OCCOc5ccc(cc5)[C@@H]6N7[C@H]([C@H](C(=O)OCC=C)[C@@]68C(=O)Nc9ccccc98)C(=O)O[C@H]([C@H]7c%10ccccc%10)c%11ccccc%11 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 D24 compound treatment 0.167 0.188 0.44 0.077 0.0859 0.24 0.082 0.117137305699482 0.241318389377767 0.5312 0.9542 3176197 PK04_100084 C[N+](C)(C)CCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)[C@@H]4CCCN4C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 E01 mock treatment 0.0 0.0211 0.05 0.176 0.185 0.51 -0.302 -0.266862694300518 -0.549772552723971 0.0047 0.0062 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 E02 mock treatment -0.297 -0.276 -0.65 -0.182 -0.173 -0.48 -0.355 -0.319862694300518 -0.658959583795304 -1.0297 -0.9901 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 E03 compound treatment -0.476 -0.455 -1.07 -0.444 -0.435 -1.2 -0.4 -0.364862694300518 -0.751665553572852 -1.742 -0.9832 3176672 PK04_100085 CN(C)CCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)CNC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 E04 compound treatment -0.214 -0.193 -0.45 -0.52 -0.511 -1.4 -0.1 -0.0648626943005181 -0.133625755055869 -1.1499 -0.776 3052883 PK04_100086 C[N+](C)(C)CCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)[C@H](CCCC[N+](C)(C)C)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 E05 compound treatment -0.143 -0.122 -0.29 0.2 0.209 0.57 -0.077 -0.0418626943005181 -0.0862427038362341 0.1161 0.1794 3176126 PK04_100087 CN(C)CCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)[C@@H]4CCCN4C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 E06 compound treatment 0.0 0.0211 0.05 0.273 0.282 0.77 0.294 0.329137305699482 0.678066513663101 0.8674 0.8416 3052533 PK04_100088 CC(=O)NCCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCC[N+](C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 E07 compound treatment 0.0 0.0211 0.05 -0.111 -0.102 -0.28 -0.557 -0.521862694300518 -1.07510638146341 -0.7539 -0.6779 3175839 PK04_100089 NCCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)NCc4ccc(F)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 E08 compound treatment -0.045 -0.0239 -0.06 0.0 0.00894 0.02 0.083 0.118137305699482 0.24337852203949 0.1223 0.4871 3052695 PK04_100090 C[N+](C)(C)CCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)[C@H](CCCC[N+](C)(C)C)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 E09 mock treatment -0.045 -0.0239 -0.06 -0.326 -0.317 -0.87 0.154 0.189137305699482 0.389647941021842 -0.3105 -0.3247 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 E10 mock treatment -0.077 -0.0559 -0.13 -0.091 -0.0821 -0.23 -0.065 -0.0298626943005181 -0.0615211118955548 -0.2416 -0.901 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 E11 compound treatment 0.125 0.146 0.34 0.053 0.0619 0.17 -0.235 -0.199862694300518 -0.411743664388511 0.059 0.1049 3176568 PK04_100091 Oc1ccc(cc1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@H](Cc4ccccc4)NC3=O)C(=O)OCCOc5ccc(cc5)[C@H]6N7[C@@H]([C@@H](C(=O)OCC=C)[C@]68C(=O)Nc9ccc(I)cc98)C(=O)O[C@@H]([C@@H]7c%10ccccc%10)c%11ccccc%11 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 E12 compound treatment -0.222 -0.201 -0.47 -0.222 -0.213 -0.59 -0.053 -0.0178626943005181 -0.0367995199548755 -0.6321 -0.8391 3176044 PK04_100092 CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCC[N+](C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 E13 compound treatment 0.25 0.271 0.64 0.0 0.00894 0.02 -0.229 -0.193862694300518 -0.399382868418172 0.1518 0.2017 3052753 PK04_100093 CC(=O)NCCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 E14 compound treatment -0.154 -0.133 -0.31 0.176 0.185 0.51 0.041 0.0761373056994819 0.156852950247112 0.2035 0.3298 3175962 PK04_100094 CC(=O)NCCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCC[N+](C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 E15 compound treatment 0.364 0.385 0.91 0.0 0.00894 0.02 0.243 0.278137305699482 0.572999747915214 0.8681 0.8096 3176325 PK04_100095 CN(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 E16 compound treatment -0.14 -0.119 -0.28 0.588 0.597 1.64 0.0 0.0351373056994819 0.072387511116458 0.8273 0.4967 3052542 PK04_100096 CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCCNC(=O)CS 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 E17 mock treatment -0.215 -0.194 -0.46 -0.152 -0.143 -0.39 0.1 0.135137305699482 0.278400777288785 -0.3295 -0.4968 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 E18 mock treatment 0.059 0.0801 0.19 -0.31 -0.301 -0.83 -0.115 -0.0798626943005181 -0.164527744981719 -0.4638 -0.5366 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 E19 compound treatment -0.333 -0.312 -0.73 0.0 0.00894 0.02 -0.237 -0.201862694300518 -0.415863929711958 -0.6495 -0.7698 3052746 PK04_100097 CC(=O)NCCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 E20 compound treatment 0.353 0.374 0.88 -0.136 -0.127 -0.35 -0.111 -0.0758626943005181 -0.156287214334825 0.2163 0.2254 3176676 PK04_100098 Oc1ccc(cc1)[C@H]2[C@H](C[C@@H]3N2C(=O)CNC3=O)C(=O)NCc4ccc(F)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 E21 compound treatment 0.167 0.188 0.44 0.238 0.247 0.68 0.042 0.0771373056994819 0.158913082908836 0.739 0.8952 3052756 PK04_100099 CC(C)C[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 E22 compound treatment -0.053 -0.0319 -0.08 -0.261 -0.252 -0.69 0.111 0.146137305699482 0.301062236567742 -0.2693 -0.3549 3176560 PK04_100100 Oc1ccc(cc1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@H](Cc4ccccc4)NC3=O)C(=O)NCc5ccc(F)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 E23 compound treatment 0.0 0.0211 0.05 0.056 0.0649 0.18 -0.174 -0.138862694300518 -0.286075572023392 -0.0335 -0.0982 3052487 PK04_100101 CC(=O)NCCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 E24 compound treatment 0.333 0.354 0.83 -0.172 -0.163 -0.45 0.056 0.0911373056994819 0.187754940172961 0.3307 0.3429 3176563 PK04_100102 Oc1ccc(cc1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@H](Cc4ccccc4)NC3=O)C(=O)NCCCCCNC(=O)CS 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 F01 mock treatment 0.0 0.0211 0.05 0.133 0.142 0.39 -0.129 -0.0938626943005181 -0.193369602245844 0.1422 0.3246 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 F02 mock treatment -0.72 -0.699 -1.64 -0.75 -0.741 -2.04 -0.931 -0.895862694300518 -1.84559599694791 -3.1904 -0.9962 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 F03 compound treatment 0.4 0.421 0.99 0.0 0.00894 0.02 -0.226 -0.190862694300518 -0.393202470433002 0.3591 0.3369 3176684 PK04_100103 Oc1ccc(cc1)[C@H]2[C@H](C[C@@H]3N2C(=O)CNC3=O)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccccc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 F04 compound treatment 0.364 0.385 0.91 0.167 0.176 0.48 -0.28 -0.244862694300518 -0.504449634166059 0.5109 0.4466 3176121 PK04_100104 OCCOc1cccc(c1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@H](Cc4ccccc4)NC3=O)C(=O)OCCOc5ccc(cc5)[C@H]6N7[C@@H]([C@@H](C(=O)OCC=C)[C@]68C(=O)Nc9ccc(I)cc98)C(=O)O[C@@H]([C@@H]7c%10ccccc%10)c%11ccccc%11 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 F05 compound treatment -0.409 -0.388 -0.91 0.1 0.109 0.3 -0.515 -0.479862694300518 -0.988580809671028 -0.9247 -0.671 3176435 PK04_100105 CC(=O)NCCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 F06 compound treatment -0.402 -0.381 -0.9 0.0 0.00894 0.02 -0.02 0.0151373056994819 0.0311848578819925 -0.4851 -0.5409 3176627 PK04_100106 Oc1ccc(cc1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)NCCCCCCNC(=O)CS 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 F07 compound treatment -0.2 -0.179 -0.42 0.045 0.0539 0.15 0.29 0.325137305699482 0.669825983016208 0.2293 0.285 3176774 PK04_100107 CN(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCCN 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 F08 compound treatment -0.245 -0.224 -0.53 -0.174 -0.165 -0.45 -0.337 -0.301862694300518 -0.621877195884286 -0.925 -0.9918 3174822 PK04_100108 CC(=O)NCCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCCNC(=O)CS 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 F09 mock treatment -0.625 -0.604 -1.42 -0.696 -0.687 -1.89 -0.591 -0.555862694300518 -1.145150891962 -2.5713 -0.9793 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 F10 mock treatment -0.437 -0.416 -0.98 -0.591 -0.582 -1.6 -0.094 -0.0588626943005181 -0.12126495908553 -1.5582 -0.8294 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 F11 compound treatment -0.067 -0.0459 -0.11 0.0 0.00894 0.02 0.235 0.270137305699482 0.556518686621428 0.2732 0.4814 3176192 PK04_100109 NCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)[C@H](Cc4ccccc4)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 F12 compound treatment 0.333 0.354 0.83 -0.1 -0.0911 -0.25 -0.077 -0.0418626943005181 -0.0862427038362341 0.2867 0.328 3052594 PK04_100110 CN(C)CCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)[C@@H]4CCCN4C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 F13 compound treatment 0.091 0.112 0.26 0.067 0.0759 0.21 0.5 0.535137305699482 1.1024538419781 0.9093 0.7889 3052748 PK04_100111 CC(=O)NCCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCN 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 F14 compound treatment -0.379 -0.358 -0.84 -0.125 -0.116 -0.32 0.118 0.153137305699482 0.315483165199804 -0.488 -0.5116 3176567 PK04_100112 Oc1ccc(cc1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@H](Cc4ccccc4)NC3=O)C(=O)OCCOc5ccc(cc5)[C@@H]6N7[C@H]([C@H](C(=O)OCC=C)[C@@]68C(=O)Nc9ccc(I)cc98)C(=O)O[C@H]([C@H]7c%10ccccc%10)c%11ccccc%11 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 F15 compound treatment 0.087 0.108 0.25 0.353 0.362 0.99 0.065 0.100137305699482 0.206296134128471 0.8401 0.8024 3052759 PK04_100113 CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCN 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 F16 compound treatment -0.163 -0.142 -0.33 -0.1 -0.0911 -0.25 0.19 0.225137305699482 0.46381271684388 -0.0694 -0.1112 3176780 PK04_100114 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 F17 mock treatment -0.415 -0.394 -0.93 0.0 0.00894 0.02 0.08 0.115137305699482 0.23719812405432 -0.3838 -0.4012 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 F18 mock treatment -0.076 -0.0549 -0.13 0.095 0.104 0.29 0.14 0.175137305699482 0.360806083757717 0.2987 0.6249 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 F19 compound treatment -0.147 -0.126 -0.3 0.25 0.259 0.71 0.258 0.293137305699482 0.603901737841063 0.5885 0.601 3176625 PK04_100115 NCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)[C@@H]4CCCN4C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 F20 compound treatment -0.187 -0.166 -0.39 -0.048 -0.0391 -0.11 -0.298 -0.262862694300518 -0.541532022077078 -0.5999 -0.8874 3052750 PK04_100116 CC(=O)NCCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCNC(=O)CS 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 F21 compound treatment 0.375 0.396 0.93 0.348 0.357 0.98 0.55 0.585137305699482 1.20546047506426 1.8002 0.9935 3052889 PK04_100117 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCCN 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 F22 compound treatment 0.067 0.0881 0.21 0.25 0.259 0.71 0.348 0.383137305699482 0.789313677396158 0.9862 0.9109 3052696 PK04_100118 C[N+](C)(C)CCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)[C@H](CCCC[N+](C)(C)C)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 F23 compound treatment 0.0 0.0211 0.05 -0.042 -0.0331 -0.09 0.211 0.246137305699482 0.507075502740069 0.269 0.5198 3176674 PK04_100119 NCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)CNC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 F24 compound treatment 1.05 1.07 2.46 -0.24 -0.231 -0.63 -0.034 0.00113730569948189 0.00234300061786669 1.0555 0.4153 3176436 PK04_100120 CN(C)CCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)[C@H](CCCCNC(=O)C)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 G01 compound treatment -0.238 -0.217 -0.51 -0.053 -0.0441 -0.12 -0.071 -0.0358626943005181 -0.0738819078658945 -0.4071 -0.7688 3052845 PK04_100121 Oc1ccc(cc1)[C@H]2[C@H](C[C@@H]3N2C(=O)CNC3=O)C(=O)NCCCCCNC(=O)CS 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 G02 compound treatment -0.05 -0.0289 -0.07 0.0 0.00894 0.02 -0.05 -0.0148626943005181 -0.0306191219697057 -0.0427 -0.5444 3052835 PK04_100122 C[N+](C)(C)CCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)[C@@H]4CCCN4C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 G03 mock treatment 0.211 0.232 0.55 -0.15 -0.141 -0.39 -0.318 -0.282862694300518 -0.582734675311543 -0.245 -0.276 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 G04 mock treatment -0.567 -0.546 -1.28 -0.355 -0.346 -0.95 -0.633 -0.597862694300518 -1.23167646375437 -2.0015 -0.9921 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 G05 compound treatment 0.233 0.254 0.6 0.231 0.24 0.66 -0.382 -0.346862694300518 -0.714583165661833 0.3132 0.2744 3176502 PK04_100123 CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCN(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 G06 compound treatment -0.143 -0.122 -0.29 -0.261 -0.252 -0.69 -0.15 -0.114862694300518 -0.236632388142033 -0.702 -0.8931 3176265 PK04_100124 C[N+](C)(C)CCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)CNC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 G07 compound treatment -0.16 -0.139 -0.33 -0.042 -0.0331 -0.09 0.105 0.140137305699482 0.288701440597402 -0.0744 -0.167 3052742 PK04_100125 NCCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 G08 compound treatment 0.063 0.0841 0.2 0.25 0.259 0.71 0.0 0.0351373056994819 0.072387511116458 0.5668 0.7639 3052639 PK04_100126 C[N+](C)(C)CCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)[C@@H]4CCCN4C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 G09 compound treatment -0.048 -0.0269 -0.06 0.261 0.27 0.74 -0.176 -0.140862694300518 -0.290195837346838 0.2242 0.2806 3176200 PK04_100127 OCCOc1cccc(c1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)OCCOc5ccc(cc5)[C@H]6N7[C@@H]([C@@H](C(=O)OCC=C)[C@]68C(=O)Nc9ccc(I)cc98)C(=O)O[C@@H]([C@@H]7c%10ccccc%10)c%11ccccc%11 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 G10 compound treatment -0.062 -0.0409 -0.1 0.25 0.259 0.71 0.059 0.0941373056994819 0.193935338158131 0.4672 0.6282 3052650 PK04_100128 C[N+](C)(C)CCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)CNC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 G11 compound treatment -0.133 -0.112 -0.26 0.136 0.145 0.4 0.15 0.185137305699482 0.381407410374949 0.2982 0.488 3176683 PK04_100129 Oc1ccc(cc1)[C@H]2[C@H](C[C@@H]3N2C(=O)CNC3=O)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 G12 compound treatment 0.368 0.389 0.92 -0.069 -0.0601 -0.17 0.0 0.0351373056994819 0.072387511116458 0.475 0.5092 3176631 PK04_100130 C[N+](C)(C)CCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)[C@@H]4CCCN4C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 G13 compound treatment 0.227 0.248 0.58 -0.2 -0.191 -0.52 0.0 0.0351373056994819 0.072387511116458 0.0757 0.096 3176045 PK04_100131 CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 G14 compound treatment -0.136 -0.115 -0.27 0.059 0.0679 0.19 -0.3 -0.264862694300518 -0.545652287400524 -0.3633 -0.5704 3176196 PK04_100132 OCCOc1cccc(c1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)NCCCCCCNC(=O)CS 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 G15 compound treatment 0.125 0.146 0.34 0.222 0.231 0.63 0.1 0.135137305699482 0.278400777288785 0.7256 0.938 3176446 PK04_100133 CC(=O)NCCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 G16 compound treatment 0.125 0.146 0.34 0.419 0.428 1.18 0.0 0.0351373056994819 0.072387511116458 0.9191 0.749 3052834 PK04_100134 Oc1ccc(cc1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)NCCCCCCNC(=O)CS 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 G17 compound treatment -0.133 -0.112 -0.26 -0.032 -0.0231 -0.06 -0.129 -0.0938626943005181 -0.193369602245844 -0.3002 -0.9023 3052640 PK04_100135 OCCOc1cccc(c1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)OCCOc5ccc(cc5)[C@@H]6N7[C@H]([C@H](C(=O)OCC=C)[C@@]68C(=O)Nc9ccc(I)cc98)C(=O)O[C@H]([C@H]7c%10ccccc%10)c%11ccccc%11 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 G18 compound treatment -0.174 -0.153 -0.36 0.217 0.226 0.62 0.211 0.246137305699482 0.507075502740069 0.4436 0.5049 3176727 PK04_100136 CN(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCCNC(=O)CS 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 G19 mock treatment -0.125 -0.104 -0.24 -0.08 -0.0711 -0.2 -0.389 -0.353862694300518 -0.729004094293896 -0.6747 -0.8505 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 G20 mock treatment -0.062 -0.0409 -0.1 -0.115 -0.106 -0.29 -0.25 -0.214862694300518 -0.442645654314361 -0.4793 -0.8899 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 G21 compound treatment -0.182 -0.161 -0.38 0.652 0.661 1.82 0.286 0.321137305699482 0.661585452369314 1.212 0.6154 3176272 PK04_100137 CN(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 G22 compound treatment -0.067 -0.0459 -0.11 -0.231 -0.222 -0.61 0.0 0.0351373056994819 0.072387511116458 -0.3728 -0.5976 3176261 PK04_100138 OCCOc1cccc(c1)[C@H]2[C@H](C[C@@H]3N2C(=O)CNC3=O)C(=O)NCc4ccc(F)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 G23 compound treatment -0.062 -0.0409 -0.1 0.0 0.00894 0.02 -0.208 -0.172862694300518 -0.356120082521983 -0.2469 -0.668 3176513 PK04_100139 OC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)[C@H](Cc4ccccc4)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 G24 compound treatment -0.091 -0.0699 -0.16 0.0 0.00894 0.02 -0.048 -0.0128626943005181 -0.0264988566462592 -0.096 -0.5705 3052924 PK04_100140 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCNC(=O)CS 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 H01 compound treatment 0.25 0.271 0.64 0.421 0.43 1.18 -0.058 -0.0228626943005181 -0.0471001832634919 1.0231 0.7616 3176557 PK04_100141 NCCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)[C@H](Cc4ccccc4)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 H02 compound treatment 0.0 0.0211 0.05 0.133 0.142 0.39 -0.296 -0.260862694300518 -0.537411756753631 -0.0564 -0.0847 3052875 PK04_100142 Oc1ccc(cc1)[C@@H]2[C@@H](C[C@H]3N2C(=O)CNC3=O)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 H03 mock treatment -0.159 -0.138 -0.32 -0.606 -0.597 -1.64 -0.824 -0.788862694300518 -1.62516180214352 -2.0727 -0.8889 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 H04 mock treatment -0.024 -0.00288 -0.01 -0.359 -0.35 -0.96 -0.444 -0.408862694300518 -0.842311390688676 -1.0456 -0.8178 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 H05 compound treatment 0.792 0.813 1.91 0.396 0.405 1.11 -0.267 -0.231862694300518 -0.477667909563656 1.471 0.6498 3052652 PK04_100143 OCCOc1cccc(c1)[C@H]2[C@H](C[C@@H]3N2C(=O)CNC3=O)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccccc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 H06 compound treatment -0.276 -0.255 -0.6 -0.345 -0.336 -0.92 -0.292 -0.256862694300518 -0.529171226106738 -1.1848 -0.9699 3052786 PK04_100144 CC(C)C[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCCNC(=O)CS 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 H07 compound treatment 0.346 0.367 0.86 0.5 0.509 1.4 -0.246 -0.210862694300518 -0.434405123667467 1.0552 0.6207 3176328 PK04_100145 CN(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccccc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 H08 compound treatment -0.111 -0.0899 -0.21 0.25 0.259 0.71 0.32 0.355137305699482 0.731629962867906 0.7111 0.6823 3176321 PK04_100146 CN(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCCNC(=O)CS 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 H09 compound treatment 0.0 0.0211 0.05 0.71 0.719 1.98 0.348 0.383137305699482 0.789313677396158 1.6249 0.7636 3176735 PK04_100147 CN(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccccc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 H10 compound treatment -0.158 -0.137 -0.32 -0.064 -0.0551 -0.15 -0.083 -0.0478626943005181 -0.0986034998065738 -0.3302 -0.8944 3175969 PK04_100148 CC(C)C[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCCN(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 H11 compound treatment -0.059 -0.0379 -0.09 0.5 0.509 1.4 0.0 0.0351373056994819 0.072387511116458 0.7977 0.5685 3176193 PK04_100149 NCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)[C@@H]4CCCN4C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 H12 compound treatment 0.143 0.164 0.39 0.0 0.00894 0.02 0.393 0.428137305699482 0.882019647173705 0.7463 0.7749 3176050 PK04_100150 CN(C)CCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)[C@H](Cc4ccccc4)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 H13 compound treatment -0.455 -0.434 -1.02 0.05 0.0589 0.16 -0.068 -0.0328626943005181 -0.0677015098807247 -0.5349 -0.5164 3176569 PK04_100151 Oc1ccc(cc1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@H](Cc4ccccc4)NC3=O)C(=O)OCCOc5ccc(cc5)[C@@H]6N7[C@H]([C@H](C(=O)OCC=C)[C@@]68C(=O)Nc9ccccc98)C(=O)O[C@H]([C@H]7c%10ccccc%10)c%11ccccc%11 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 H14 compound treatment -0.208 -0.187 -0.44 -0.241 -0.232 -0.64 -0.14 -0.104862694300518 -0.2160310615248 -0.7467 -0.9286 3052874 PK04_100152 Oc1ccc(cc1)[C@@H]2[C@@H](C[C@H]3N2C(=O)CNC3=O)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 H15 compound treatment -0.048 -0.0269 -0.06 0.0 0.00894 0.02 -0.113 -0.0778626943005181 -0.160407479658272 -0.1149 -0.6599 3052832 PK04_100153 NCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)[C@@H]4CCCN4C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 H16 compound treatment -0.182 -0.161 -0.38 -0.125 -0.116 -0.32 0.262 0.297137305699482 0.612142268487956 -0.0492 -0.0625 3176267 PK04_100154 OCCOc1cccc(c1)[C@@H]2[C@@H](C[C@H]3N2C(=O)CNC3=O)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 H17 compound treatment 0.24 0.261 0.61 0.279 0.288 0.79 0.019 0.0541373056994819 0.1115300316892 0.8758 0.869 3176378 PK04_100155 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccccc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 H18 compound treatment 0.0 0.0211 0.05 0.065 0.0739 0.2 0.038 0.0731373056994819 0.150672552261942 0.233 0.9038 3176322 PK04_100156 CN(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCNC(=O)CS 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 H19 mock treatment -0.4 -0.379 -0.89 -0.429 -0.42 -1.15 -0.113 -0.0778626943005181 -0.160407479658272 -1.2736 -0.8681 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 H20 mock treatment 0.0 0.0211 0.05 -0.28 -0.271 -0.74 -0.667 -0.631862694300518 -1.30172097425297 -1.1529 -0.7683 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 H21 compound treatment -0.333 -0.312 -0.73 -0.267 -0.258 -0.71 -0.167 -0.131862694300518 -0.271654643391329 -0.9898 -0.9374 3052801 PK04_100157 Oc1ccc(cc1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@H](Cc4ccccc4)NC3=O)C(=O)OCCOc5ccc(cc5)[C@@H]6N7[C@H]([C@H](C(=O)OCC=C)[C@@]68C(=O)Nc9ccccc98)C(=O)O[C@H]([C@H]7c%10ccccc%10)c%11ccccc%11 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 H22 compound treatment 0.059 0.0801 0.19 0.0 0.00894 0.02 -0.08 -0.0448626943005181 -0.0924231018214039 0.0696 0.3295 3176726 PK04_100158 CN(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)NCc4ccc(F)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 H23 compound treatment 0.056 0.0771 0.18 0.036 0.0449 0.12 0.091 0.126137305699482 0.259859583333276 0.3261 0.9587 3176558 PK04_100159 NCCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)[C@H](Cc4ccccc4)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 H24 compound treatment -0.19 -0.169 -0.4 -0.146 -0.137 -0.38 0.333 0.368137305699482 0.758411687470308 -0.0089 -0.0096 3052704 PK04_100160 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCc4ccc(F)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 I01 compound treatment -0.097 -0.0759 -0.18 -0.273 -0.264 -0.73 -0.306 -0.270862694300518 -0.558013083370864 -0.8441 -0.9052 3052648 PK04_100161 OCCOc1cccc(c1)[C@H]2[C@H](C[C@@H]3N2C(=O)CNC3=O)C(=O)NCCCCCNC(=O)CS 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 I02 compound treatment 0.333 0.354 0.83 0.118 0.127 0.35 0.091 0.126137305699482 0.259859583333276 0.8324 0.8857 3176506 PK04_100162 CC(C)C[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCC[N+](C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 I03 compound treatment -0.045 -0.0239 -0.06 0.05 0.0589 0.16 -0.258 -0.222862694300518 -0.459126715608147 -0.204 -0.4163 3176274 PK04_100163 CN(C)CCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)[C@H](CCCCN(C)C)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 I04 compound treatment -0.154 -0.133 -0.31 0.364 0.373 1.02 -0.253 -0.217862694300518 -0.44882605229953 0.152 0.1309 3176679 PK04_100164 C[N+](C)(C)CCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)CNC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 I05 mock treatment 0.109 0.13 0.31 -0.049 -0.0401 -0.11 -0.114 -0.0788626943005181 -0.162467612319995 0.0194 0.0533 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 I06 mock treatment -0.25 -0.229 -0.54 -0.25 -0.241 -0.66 -0.133 -0.0978626943005181 -0.201610132892737 -0.8097 -0.9231 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 I07 compound treatment -0.158 -0.137 -0.32 -0.211 -0.202 -0.56 -0.211 -0.175862694300518 -0.362300480507153 -0.7156 -0.971 3052930 PK04_100165 NCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)[C@H](CCCCN)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 I08 compound treatment 0.174 0.195 0.46 -0.19 -0.181 -0.5 -0.074 -0.0388626943005181 -0.0800623058510643 -0.0684 -0.1004 3176444 PK04_100166 CC(=O)NCCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCC[N+](C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 I09 compound treatment -0.25 -0.229 -0.54 0.0 0.00894 0.02 0.065 0.100137305699482 0.206296134128471 -0.1776 -0.3077 3052697 PK04_100167 CN(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 I10 compound treatment -0.125 -0.104 -0.24 0.045 0.0539 0.15 -0.038 -0.0028626943005181 -0.00589753002902641 -0.0589 -0.2061 3176731 PK04_100168 C[N+](C)(C)CCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)[C@H](CCCC[N+](C)(C)C)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 I11 compound treatment 0.0 0.0211 0.05 -0.2 -0.191 -0.52 0.088 0.123137305699482 0.253679185348106 -0.128 -0.2187 3052535 PK04_100169 CC(=O)NCCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 I12 compound treatment 0.059 0.0801 0.19 0.0 0.00894 0.02 -0.056 -0.0208626943005181 -0.0429799179400454 0.0982 0.5039 3176198 PK04_100170 C[N+](C)(C)CCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)[C@@H]4CCCN4C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 I13 compound treatment 0.649 0.67 1.58 -0.062 -0.0531 -0.15 -0.296 -0.260862694300518 -0.537411756753631 0.5157 0.3085 3176119 PK04_100171 OCCOc1cccc(c1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@H](Cc4ccccc4)NC3=O)C(=O)OCCOc5ccc(cc5)[C@@H]6N7[C@H]([C@H](C(=O)OCC=C)[C@@]68C(=O)Nc9ccc(I)cc98)C(=O)O[C@H]([C@H]7c%10ccccc%10)c%11ccccc%11 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 I14 compound treatment -0.053 -0.0319 -0.08 0.211 0.22 0.6 0.472 0.507137305699482 1.04477012744984 0.9088 0.7515 3176442 PK04_100172 CC(=O)NCCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCCNC(=O)CS 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 I15 compound treatment 0.261 0.282 0.66 0.059 0.0679 0.19 0.395 0.430137305699482 0.886139912497152 1.0026 0.893 3176566 PK04_100173 Oc1ccc(cc1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@H](Cc4ccccc4)NC3=O)C(=O)OCCOc5ccc(cc5)[C@@H]6N7[C@H]([C@H](C(=O)OCC=C)[C@@]68C(=O)Nc9ccc(I)cc98)C(=O)O[C@H]([C@H]7c%10ccccc%10)c%11ccccc%11 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 I16 compound treatment -0.097 -0.0759 -0.18 0.128 0.137 0.38 -0.337 -0.301862694300518 -0.621877195884286 -0.2449 -0.3271 3052844 PK04_100174 Oc1ccc(cc1)[C@H]2[C@H](C[C@@H]3N2C(=O)CNC3=O)C(=O)NCCCCCCNC(=O)CS 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 I17 compound treatment -0.134 -0.113 -0.27 0.017 0.0259 0.07 -0.152 -0.116862694300518 -0.24075265346548 -0.2512 -0.6872 3176781 PK04_100175 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 I18 compound treatment -0.148 -0.127 -0.3 -0.083 -0.0741 -0.2 -0.172 -0.136862694300518 -0.281955306699945 -0.4526 -0.9877 3052891 PK04_100176 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCCNC(=O)CS 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 I19 compound treatment -0.19 -0.169 -0.4 0.333 0.342 0.94 0.065 0.100137305699482 0.206296134128471 0.4322 0.4153 3052840 PK04_100177 OC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)CNC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 I20 compound treatment -0.238 -0.217 -0.51 -0.05 -0.0411 -0.11 -0.269 -0.233862694300518 -0.481788174887103 -0.6379 -0.8975 3174821 PK04_100178 CC(=O)NCCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCc4ccc(F)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 I21 mock treatment -0.091 -0.0699 -0.16 -0.13 -0.121 -0.33 -0.122 -0.0868626943005181 -0.178948673613781 -0.3903 -0.9474 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 I22 mock treatment 0.6 0.621 1.46 -0.045 -0.0361 -0.1 -0.184 -0.148862694300518 -0.306676898640624 0.6093 0.4072 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 I23 compound treatment 0.0 0.0211 0.05 0.0 0.00894 0.02 -0.154 -0.118862694300518 -0.244872918788926 -0.0985 -0.3924 3176670 PK04_100179 OC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)[C@@H]4CCCN4C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 I24 compound treatment 0.056 0.0771 0.18 0.045 0.0539 0.15 0.167 0.202137305699482 0.416429665624245 0.4307 0.9015 3176728 PK04_100180 CN(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCNC(=O)CS 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 J01 compound treatment 0.095 0.116 0.27 1.0 1.01 2.77 -0.167 -0.131862694300518 -0.271654643391329 1.6015 0.5722 3176783 PK04_100181 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccccc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 J02 compound treatment -0.324 -0.303 -0.71 0.067 0.0759 0.21 -0.321 -0.285862694300518 -0.588915073296713 -0.6309 -0.6658 3176448 PK04_100182 CC(=O)NCCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 J03 compound treatment 0.0 0.0211 0.05 0.188 0.197 0.54 0.064 0.0991373056994819 0.204236001466748 0.459 0.7907 3176047 PK04_100183 CC(C)C[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccccc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 J04 compound treatment 0.143 0.164 0.39 0.2 0.209 0.57 -0.128 -0.0928626943005181 -0.191309469584121 0.4439 0.6184 3176269 PK04_100184 OCCOc1cccc(c1)[C@@H]2[C@@H](C[C@H]3N2C(=O)CNC3=O)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 J05 mock treatment -0.346 -0.325 -0.76 0.053 0.0619 0.17 0.143 0.178137305699482 0.366986481742886 -0.1311 -0.1516 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 J06 mock treatment -0.442 -0.421 -0.99 -1.0 -0.991 -2.72 -0.528 -0.492862694300518 -1.01536253427343 -2.7301 -0.8892 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 J07 compound treatment -0.283 -0.262 -0.62 -0.048 -0.0391 -0.11 -0.038 -0.0028626943005181 -0.00589753002902641 -0.4211 -0.6733 3176635 PK04_100185 Oc1ccc(cc1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)OCCOc5ccc(cc5)[C@@H]6N7[C@H]([C@H](C(=O)OCC=C)[C@@]68C(=O)Nc9ccccc98)C(=O)O[C@H]([C@H]7c%10ccccc%10)c%11ccccc%11 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 J08 compound treatment -0.067 -0.0459 -0.11 0.136 0.145 0.4 -0.262 -0.226862694300518 -0.46736724625504 -0.1022 -0.1639 3176114 PK04_100186 OCCOc1cccc(c1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@H](Cc4ccccc4)NC3=O)C(=O)NCCCCCCNC(=O)CS 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 J09 compound treatment 0.313 0.334 0.79 0.0 0.00894 0.02 -0.083 -0.0478626943005181 -0.0986034998065738 0.4111 0.5187 3175966 PK04_100187 CC(=O)NCCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccccc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 J10 compound treatment 0.143 0.164 0.39 -0.048 -0.0391 -0.11 -0.088 -0.0528626943005181 -0.10890416311519 0.0981 0.2362 3052757 PK04_100188 CC(C)C[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCCN(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 J11 compound treatment 0.133 0.154 0.36 -0.222 -0.213 -0.59 -0.24 -0.204862694300518 -0.422044327697128 -0.3723 -0.461 3174819 PK04_100189 CC(=O)NCCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCCN 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 J12 compound treatment -0.318 -0.297 -0.7 0.083 0.0919 0.25 -0.433 -0.397862694300518 -0.81964993140972 -0.7306 -0.6605 3176738 PK04_100190 CN(C)CCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)[C@H](CCCC[N+](C)(C)C)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 J13 compound treatment 0.1 0.121 0.28 0.733 0.742 2.04 0.821 0.856137305699482 1.76375642639127 2.3598 0.8705 3176380 PK04_100191 CN(C)CCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)[C@H](CCCCN)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 J14 compound treatment -0.382 -0.361 -0.85 -0.187 -0.178 -0.49 -0.042 -0.00686269430051811 -0.0141380606759195 -0.7808 -0.7968 3176199 PK04_100192 OCCOc1cccc(c1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)OCCOc5ccc(cc5)[C@@H]6N7[C@H]([C@H](C(=O)OCC=C)[C@@]68C(=O)Nc9ccc(I)cc98)C(=O)O[C@H]([C@H]7c%10ccccc%10)c%11ccccc%11 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 J15 compound treatment -0.08 -0.0589 -0.14 0.118 0.127 0.35 0.0 0.0351373056994819 0.072387511116458 0.1632 0.427 3176623 PK04_100193 NCCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)[C@@H]4CCCN4C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 J16 compound treatment -0.407 -0.386 -0.91 -0.286 -0.277 -0.76 0.236 0.271137305699482 0.558578819283151 -0.6411 -0.4895 3176632 PK04_100194 Oc1ccc(cc1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)OCCOc5ccc(cc5)[C@@H]6N7[C@H]([C@H](C(=O)OCC=C)[C@@]68C(=O)Nc9ccc(I)cc98)C(=O)O[C@H]([C@H]7c%10ccccc%10)c%11ccccc%11 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 J17 compound treatment -0.219 -0.198 -0.47 -0.1 -0.0911 -0.25 -0.032 0.0031373056994819 0.00646326594131324 -0.4095 -0.7748 3052795 PK04_100195 NCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)[C@H](Cc4ccccc4)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 J18 compound treatment -0.406 -0.385 -0.91 -0.05 -0.0411 -0.11 -0.558 -0.522862694300518 -1.07716651412513 -1.2098 -0.857 3052636 PK04_100196 OCCOc1cccc(c1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)NCCCCCNC(=O)CS 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 J19 compound treatment -0.143 -0.122 -0.29 -0.261 -0.252 -0.69 -0.25 -0.214862694300518 -0.442645654314361 -0.821 -0.9431 3052591 PK04_100197 OCCOc1cccc(c1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@H](Cc4ccccc4)NC3=O)C(=O)OCCOc5ccc(cc5)[C@@H]6N7[C@H]([C@H](C(=O)OCC=C)[C@@]68C(=O)Nc9ccccc98)C(=O)O[C@H]([C@H]7c%10ccccc%10)c%11ccccc%11 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 J20 compound treatment -0.2 -0.179 -0.42 -0.136 -0.127 -0.35 -0.39 -0.354862694300518 -0.731064226955619 -0.8666 -0.9493 3176629 PK04_100198 Oc1ccc(cc1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)NCCCCCNC(=O)CS 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 J21 mock treatment -0.222 -0.201 -0.47 -0.435 -0.426 -1.17 -0.5 -0.464862694300518 -0.957678819745179 -1.5017 -0.9476 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 J22 mock treatment -0.467 -0.446 -1.05 -0.591 -0.582 -1.6 -0.368 -0.332862694300518 -0.685741308397707 -1.9249 -0.9474 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 J23 compound treatment 0.133 0.154 0.36 0.2 0.209 0.57 0.25 0.285137305699482 0.587420676547277 0.8799 0.9801 3176776 PK04_100199 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCN 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 J24 compound treatment -0.045 -0.0239 -0.06 0.085 0.0939 0.26 0.227 0.262137305699482 0.540037625327641 0.4284 0.7126 3052544 PK04_100200 CC(C)C[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCC[N+](C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 K01 compound treatment -0.064 -0.0429 -0.1 -0.35 -0.341 -0.94 -0.056 -0.0208626943005181 -0.0429799179400454 -0.6241 -0.6615 3176739 PK04_100201 CN(C)CCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)[C@H](CCCC[N+](C)(C)C)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 K02 compound treatment 0.952 0.973 2.29 0.0 0.00894 0.02 -0.042 -0.00686269430051811 -0.0141380606759195 1.3277 0.5799 3176042 PK04_100202 CC(C)C[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCC[N+](C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 K03 compound treatment -0.227 -0.206 -0.48 0.053 0.0619 0.17 -0.16 -0.124862694300518 -0.257233714759266 -0.3299 -0.5745 3052528 PK04_100203 CN(C)CCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)[C@H](CCCCNC(=O)C)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 K04 compound treatment 0.421 0.442 1.04 0.154 0.163 0.45 -0.129 -0.0938626943005181 -0.193369602245844 0.7473 0.6506 3176564 PK04_100204 C[N+](C)(C)CCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)[C@H](Cc4ccccc4)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 K05 compound treatment 0.036 0.0571 0.13 0.071 0.0799 0.22 0.022 0.0571373056994819 0.11771042967437 0.2724 0.962 3176329 PK04_100205 CN(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccccc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 K06 compound treatment 0.393 0.414 0.97 0.037 0.0459 0.13 -0.158 -0.122862694300518 -0.253113449435819 0.4892 0.4822 3052588 PK04_100206 C[N+](C)(C)CCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)[C@H](Cc4ccccc4)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 K07 mock treatment 0.059 0.0801 0.19 0.154 0.163 0.45 -0.558 -0.522862694300518 -1.07716651412513 -0.2546 -0.2155 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 K08 mock treatment 0.0 0.0211 0.05 -0.143 -0.134 -0.37 -0.2 -0.164862694300518 -0.339639021228197 -0.3801 -0.7549 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 K09 compound treatment 0.0 0.0211 0.05 0.154 0.163 0.45 0.087 0.122137305699482 0.251619052686383 0.4324 0.8381 3176733 PK04_100207 CN(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 K10 compound treatment -0.125 -0.104 -0.24 0.308 0.317 0.87 0.0 0.0351373056994819 0.072387511116458 0.4035 0.4447 3052589 PK04_100208 C[N+](C)(C)CCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)[C@H](Cc4ccccc4)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 K11 compound treatment 0.0 0.0211 0.05 -0.103 -0.0941 -0.26 0.182 0.217137305699482 0.447331655550094 0.1377 0.2654 3052651 PK04_100209 OCCOc1cccc(c1)[C@H]2[C@H](C[C@@H]3N2C(=O)CNC3=O)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 K12 compound treatment -0.318 -0.297 -0.7 -0.107 -0.0981 -0.27 -0.05 -0.0148626943005181 -0.0306191219697057 -0.5765 -0.7694 3176507 PK04_100210 CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCC[N+](C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 K13 compound treatment -0.304 -0.283 -0.67 -0.053 -0.0441 -0.12 -0.105 -0.0698626943005181 -0.143926418364486 -0.5372 -0.7768 3052706 PK04_100211 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 K14 compound treatment -0.147 -0.126 -0.3 0.095 0.104 0.29 -0.04 -0.0048626943005181 -0.010017795352473 -0.0119 -0.0288 3175959 PK04_100212 CC(=O)NCCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCCNC(=O)CS 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 K15 mock treatment -0.182 -0.161 -0.38 -0.053 -0.0441 -0.12 0.156 0.191137305699482 0.393768206345289 -0.0611 -0.1091 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 K16 mock treatment -0.342 -0.321 -0.75 -0.057 -0.0481 -0.13 -0.357 -0.321862694300518 -0.663079849118751 -0.8949 -0.8831 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 K17 compound treatment -0.103 -0.0819 -0.19 1.125 1.13 2.94 0.053 0.0881373056994819 0.181574542187792 1.6909 0.5729 3174817 PK04_100213 CC(=O)NCCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 K18 compound treatment 0.143 0.164 0.39 0.038 0.0469 0.13 -0.421 -0.385862694300518 -0.794928339469041 -0.1616 -0.1809 3176725 PK04_100214 CN(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)NCc4ccc(F)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 K19 compound treatment 0.25 0.271 0.64 -0.047 -0.0381 -0.1 0.351 0.386137305699482 0.795494075381327 0.7671 0.7485 3052537 PK04_100215 CC(C)C[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 K20 compound treatment -0.067 -0.0459 -0.11 -0.2 -0.191 -0.52 -0.16 -0.124862694300518 -0.257233714759266 -0.5139 -0.8645 3052596 PK04_100216 OCCOc1cccc(c1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)NCc5ccc(F)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 K21 compound treatment 0.211 0.232 0.55 0.444 0.453 1.24 -0.182 -0.146862694300518 -0.302556633317178 0.8591 0.617 3176049 PK04_100217 OCCOc1cccc(c1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@H](Cc4ccccc4)NC3=O)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 K22 compound treatment -0.28 -0.259 -0.61 -0.189 -0.18 -0.49 -0.368 -0.332862694300518 -0.685741308397707 -1.0332 -0.9915 3052637 PK04_100218 OCCOc1cccc(c1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)NCCCCCNC(=O)CS 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 K23 mock treatment -0.125 -0.104 -0.24 0.04 0.0489 0.13 -0.115 -0.0798626943005181 -0.164527744981719 -0.1584 -0.4892 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 K24 mock treatment -0.476 -0.455 -1.07 0.0 0.00894 0.02 -0.762 -0.726862694300518 -1.49743357711668 -1.4682 -0.7976 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 L01 compound treatment -0.263 -0.242 -0.57 -0.091 -0.0821 -0.23 0.226 0.261137305699482 0.537977492665918 -0.1481 -0.1817 3052595 PK04_100219 NCCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)[C@@H]4CCCN4C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 L02 compound treatment -0.08 -0.0589 -0.14 0.393 0.402 1.1 0.13 0.165137305699482 0.340204757140484 0.7541 0.6479 3176046 PK04_100220 CC(C)C[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 L03 compound treatment 0.0 0.0211 0.05 2.448 2.46 4.02 0.029 0.0641373056994819 0.132131358306433 2.4237 0.6031 3052585 PK04_100221 NCCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)[C@H](Cc4ccccc4)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 L04 compound treatment 0.696 0.717 1.69 0.132 0.141 0.39 0.3 0.335137305699482 0.69042730963344 1.5962 0.8566 3176734 PK04_100222 CN(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 L05 compound treatment -0.1 -0.0789 -0.19 -0.047 -0.0381 -0.1 0.0 0.0351373056994819 0.072387511116458 -0.1257 -0.5588 3176688 PK04_100223 CN(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCCN 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 L06 compound treatment -0.583 -0.562 -1.32 -0.206 -0.197 -0.54 -0.641 -0.605862694300518 -1.24815752504816 -1.7964 -0.947 3176372 PK04_100224 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCCNC(=O)CS 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 L07 mock treatment 0.32 0.341 0.8 0.143 0.152 0.42 -0.099 -0.0638626943005181 -0.131565622394146 0.6284 0.6874 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 L08 mock treatment -0.318 -0.297 -0.7 -0.433 -0.424 -1.17 -0.893 -0.857862694300518 -1.76731095580243 -2.0963 -0.9404 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 L09 compound treatment 0.105 0.126 0.3 0.194 0.203 0.56 0.0 0.0351373056994819 0.072387511116458 0.535 0.8415 3176559 PK04_100225 NCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)[C@H](Cc4ccccc4)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 L10 compound treatment 0.111 0.132 0.31 0.367 0.376 1.03 0.043 0.0781373056994819 0.160973215570559 0.8688 0.7965 3052527 PK04_100226 CN(C)CCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)[C@H](CCCCNC(=O)C)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 L11 compound treatment 0.474 0.495 1.16 0.355 0.364 1.0 0.435 0.470137305699482 0.968545218966082 1.809 0.9966 3176432 PK04_100227 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCCN 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 L12 compound treatment 0.238 0.259 0.61 0.258 0.267 0.73 0.067 0.102137305699482 0.210416399451917 0.8969 0.9183 3176326 PK04_100228 CN(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 L13 compound treatment -0.05 -0.0289 -0.07 -0.045 -0.0361 -0.1 0.087 0.122137305699482 0.251619052686383 0.0488 0.1752 3176737 PK04_100229 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 L14 compound treatment -0.231 -0.21 -0.49 0.233 0.242 0.66 -0.067 -0.0318626943005181 -0.0656413772190014 0.0609 0.0733 3175964 PK04_100230 CC(=O)NCCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 L15 mock treatment 0.2 0.221 0.52 -0.367 -0.358 -0.98 -0.091 -0.0558626943005181 -0.11508456110036 -0.3341 -0.2987 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 L16 mock treatment 0.636 0.657 1.55 0.175 0.184 0.51 -0.048 -0.0128626943005181 -0.0264988566462592 1.169 0.7187 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 L17 compound treatment 0.419 0.44 1.04 0.362 0.371 1.02 0.09 0.125137305699482 0.257799450671553 1.3351 0.9048 3176787 PK04_100231 CN(C)CCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)[C@H](CCCCN)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 L18 compound treatment -0.111 -0.0899 -0.21 0.025 0.0339 0.09 -0.222 -0.186862694300518 -0.384961939786109 -0.2905 -0.647 3175960 PK04_100232 CC(=O)NCCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCNC(=O)CS 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 L19 compound treatment -0.572 -0.551 -1.3 0.207 0.216 0.59 -0.387 -0.351862694300518 -0.724883828970449 -0.8241 -0.5154 3176273 PK04_100233 CN(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 L20 compound treatment -0.1 -0.0789 -0.19 -0.355 -0.346 -0.95 -0.107 -0.0718626943005181 -0.148046683687932 -0.7416 -0.7567 3052882 PK04_100234 CN(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCNC(=O)CS 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 L21 compound treatment -0.053 -0.0319 -0.08 0.068 0.0769 0.21 -0.074 -0.0388626943005181 -0.0800623058510643 0.0325 0.1366 3176053 PK04_100235 NCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)[C@H](Cc4ccccc4)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 L22 compound treatment -0.176 -0.155 -0.36 -0.161 -0.152 -0.42 -0.16 -0.124862694300518 -0.257233714759266 -0.6001 -0.9819 3052696 PK04_100236 C[N+](C)(C)CCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)[C@H](CCCC[N+](C)(C)C)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 L23 mock treatment -0.474 -0.453 -1.07 -0.143 -0.134 -0.37 -0.5 -0.464862694300518 -0.957678819745179 -1.3807 -0.9334 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 L24 mock treatment -0.1 -0.0789 -0.19 0.0 0.00894 0.02 -0.118 -0.0828626943005181 -0.170708142966888 -0.1915 -0.7559 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 M01 compound treatment -0.361 -0.34 -0.8 -0.167 -0.158 -0.43 -0.135 -0.0998626943005181 -0.205730398216184 -0.8311 -0.891 3176052 PK04_100237 CN(C)CCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)[C@H](Cc4ccccc4)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 M02 compound treatment -0.564 -0.543 -1.28 -0.1 -0.0911 -0.25 -0.169 -0.133862694300518 -0.275774908714775 -1.041 -0.7825 3176323 PK04_100238 C[N+](C)(C)CCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)[C@H](CCCC[N+](C)(C)C)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 M03 compound treatment -0.515 -0.494 -1.16 -0.5 -0.491 -1.35 -0.353 -0.317862694300518 -0.654839318471858 -1.8279 -0.9635 3176206 PK04_100239 CN(C)CCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)CNC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 M04 compound treatment 0.058 0.0791 0.19 0.76 0.769 2.11 0.046 0.0811373056994819 0.167153613555729 1.4238 0.6692 3052883 PK04_100240 C[N+](C)(C)CCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)[C@H](CCCC[N+](C)(C)C)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 M05 compound treatment 0.0 0.0211 0.05 -0.179 -0.17 -0.47 -0.246 -0.210862694300518 -0.434405123667467 -0.4919 -0.7687 3052744 PK04_100241 NCCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)[C@H](CCCCN)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 M06 compound treatment -0.1 -0.0789 -0.19 -0.107 -0.0981 -0.27 0.037 0.0721373056994819 0.148612419600219 -0.1769 -0.4923 3176505 PK04_100242 CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCC[N+](C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 M07 compound treatment 0.158 0.179 0.42 -0.35 -0.341 -0.94 -0.139 -0.103862694300518 -0.213970928863077 -0.4213 -0.4014 3176434 PK04_100243 NCCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCc4ccc(F)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 M08 compound treatment 0.148 0.169 0.4 -0.174 -0.165 -0.45 -0.217 -0.181862694300518 -0.374661276477493 -0.2485 -0.3499 3176729 PK04_100244 C[N+](C)(C)CCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)[C@H](CCCC[N+](C)(C)C)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 M09 mock treatment -0.125 -0.104 -0.24 -0.083 -0.0741 -0.2 0.308 0.343137305699482 0.706908370927226 0.1496 0.1929 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 M10 mock treatment 0.0 0.0211 0.05 0.0 0.00894 0.02 0.323 0.358137305699482 0.737810360853076 0.4688 0.6337 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 M11 compound treatment 0.071 0.0921 0.22 -0.087 -0.0781 -0.21 0.0 0.0351373056994819 0.072387511116458 0.0431 0.1375 3052590 PK04_100245 OCCOc1cccc(c1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@H](Cc4ccccc4)NC3=O)C(=O)OCCOc5ccc(cc5)[C@H]6N7[C@@H]([C@@H](C(=O)OCC=C)[C@]68C(=O)Nc9ccc(I)cc98)C(=O)O[C@@H]([C@@H]7c%10ccccc%10)c%11ccccc%11 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 M12 compound treatment 0.25 0.271 0.64 0.091 0.0999 0.27 -0.059 -0.0238626943005181 -0.0491603159252152 0.4984 0.7159 3176565 PK04_100246 C[N+](C)(C)CCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)[C@H](Cc4ccccc4)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 M13 mock treatment 0.121 0.142 0.33 -0.353 -0.344 -0.95 -0.273 -0.237862694300518 -0.490028705533996 -0.6357 -0.5696 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 M14 mock treatment -0.481 -0.46 -1.08 -0.095 -0.0861 -0.24 -0.381 -0.345862694300518 -0.71252303300011 -1.1725 -0.8904 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 M15 compound treatment -0.333 -0.312 -0.73 -0.125 -0.116 -0.32 0.129 0.164137305699482 0.33814462447876 -0.4125 -0.4749 3176508 PK04_100247 CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 M16 compound treatment 0.133 0.154 0.36 0.308 0.317 0.87 0.649 0.684137305699482 1.40941360857486 1.5258 0.8997 3052587 PK04_100248 OCCOc1cccc(c1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@H](Cc4ccccc4)NC3=O)C(=O)NCCCCCCNC(=O)CS 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 M17 compound treatment 0.176 0.197 0.46 0.133 0.142 0.39 0.0 0.0351373056994819 0.072387511116458 0.5347 0.8762 3052643 PK04_100249 OCCOc1cccc(c1)[C@@H]2[C@@H](C[C@H]3N2C(=O)CNC3=O)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 M18 compound treatment 0.353 0.374 0.88 -0.613 -0.604 -1.66 -0.185 -0.149862694300518 -0.308737031302348 -0.6284 -0.3301 3176777 PK04_100250 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)NCc4ccc(F)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 M19 compound treatment 0.167 0.188 0.44 -0.05 -0.0411 -0.11 0.511 0.546137305699482 1.12511530125705 0.84 0.6917 3052583 PK04_100251 OCCOc1cccc(c1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@H](Cc4ccccc4)NC3=O)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 M20 compound treatment -0.182 -0.161 -0.38 0.227 0.236 0.65 0.069 0.104137305699482 0.214536664775364 0.2797 0.3582 3052586 PK04_100252 OCCOc1cccc(c1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@H](Cc4ccccc4)NC3=O)C(=O)NCc5ccc(F)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 M21 compound treatment 0.0 0.0211 0.05 0.036 0.0449 0.12 0.0 0.0351373056994819 0.072387511116458 0.1418 0.9357 3052593 PK04_100253 OCCOc1cccc(c1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 M22 compound treatment 0.389 0.41 0.96 -0.154 -0.145 -0.4 -0.037 -0.0018626943005181 -0.00383739736730313 0.3247 0.311 3176374 PK04_100254 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCNC(=O)CS 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 M23 compound treatment -0.143 -0.122 -0.29 0.045 0.0539 0.15 -0.19 -0.154862694300518 -0.319037694610964 -0.2642 -0.5821 3052699 PK04_100255 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 M24 compound treatment -0.316 -0.295 -0.69 0.2 0.209 0.57 -0.222 -0.186862694300518 -0.384961939786109 -0.2913 -0.2975 3176628 PK04_100256 Oc1ccc(cc1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)NCCCCCNC(=O)CS 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 N01 compound treatment 0.16 0.181 0.43 0.067 0.0759 0.21 0.032 0.0671373056994819 0.138311756291603 0.4463 0.9032 3052530 PK04_100257 CC(=O)NCCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCN 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 N02 compound treatment -0.179 -0.158 -0.37 -0.125 -0.116 -0.32 0.367 0.402137305699482 0.8284561979689 0.0798 0.0829 3176510 PK04_100258 CC(C)C[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 N03 compound treatment 0.042 0.0631 0.15 0.235 0.244 0.67 0.244 0.279137305699482 0.575059880576937 0.8047 0.8986 3052646 PK04_100259 NCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)CNC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 N04 compound treatment -0.111 -0.0899 -0.21 -0.217 -0.208 -0.57 -0.185 -0.149862694300518 -0.308737031302348 -0.6304 -0.9226 3176040 PK04_100260 CC(C)C[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCCNC(=O)CS 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 N05 compound treatment -0.095 -0.0739 -0.17 -0.1 -0.0911 -0.25 0.297 0.332137305699482 0.68424691164827 0.1503 0.2006 3052838 PK04_100261 Oc1ccc(cc1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)OCCOc5ccc(cc5)[C@@H]6N7[C@H]([C@H](C(=O)OCC=C)[C@@]68C(=O)Nc9ccccc98)C(=O)O[C@H]([C@H]7c%10ccccc%10)c%11ccccc%11 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 N06 compound treatment -0.273 -0.252 -0.59 0.182 0.191 0.52 -0.484 -0.448862694300518 -0.924716697157607 -0.5731 -0.4708 3176263 PK04_100262 OCCOc1cccc(c1)[C@@H]2[C@@H](C[C@H]3N2C(=O)CNC3=O)C(=O)NCCCCCCNC(=O)CS 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 N07 compound treatment 0.095 0.116 0.27 0.292 0.301 0.83 -0.12 -0.0848626943005181 -0.174828408290335 0.5342 0.6014 3176511 PK04_100263 CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccccc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 N08 compound treatment 0.067 0.0881 0.21 -0.174 -0.165 -0.45 -0.179 -0.143862694300518 -0.296376235332008 -0.3133 -0.5401 3052644 PK04_100264 CN(C)CCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)CNC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 N09 mock treatment -0.611 -0.59 -1.39 -0.25 -0.241 -0.66 0.296 0.331137305699482 0.682186778986547 -0.7897 -0.4695 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 N10 mock treatment -0.429 -0.408 -0.96 -0.409 -0.4 -1.1 -0.5 -0.464862694300518 -0.957678819745179 -1.7416 -0.9978 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 N11 compound treatment 0.118 0.139 0.33 0.085 0.0939 0.26 0.263 0.298137305699482 0.614202401149679 0.6926 0.9331 3052880 PK04_100265 CN(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCN 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 N12 compound treatment -0.1 -0.0789 -0.19 0.022 0.0309 0.09 0.263 0.298137305699482 0.614202401149679 0.2966 0.4582 3176732 PK04_100266 CN(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 N13 mock treatment 0.476 0.497 1.17 -0.133 -0.124 -0.34 0.207 0.242137305699482 0.498834972093176 0.7664 0.5822 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 N14 mock treatment -0.437 -0.416 -0.98 -0.176 -0.167 -0.46 -0.25 -0.214862694300518 -0.442645654314361 -1.0854 -0.9294 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 N15 compound treatment 0.269 0.29 0.68 0.375 0.384 1.05 0.275 0.310137305699482 0.638923993090359 1.372 0.9733 3052703 PK04_100267 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCN 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 N16 compound treatment 0.548 0.569 1.34 -0.348 -0.339 -0.93 0.0 0.0351373056994819 0.072387511116458 0.2769 0.1696 3176120 PK04_100268 OCCOc1cccc(c1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@H](Cc4ccccc4)NC3=O)C(=O)OCCOc5ccc(cc5)[C@@H]6N7[C@H]([C@H](C(=O)OCC=C)[C@@]68C(=O)Nc9ccc(I)cc98)C(=O)O[C@H]([C@H]7c%10ccccc%10)c%11ccccc%11 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 N17 compound treatment 0.087 0.108 0.25 -0.143 -0.134 -0.37 -0.014 0.0211373056994819 0.0435456538523322 -0.0407 -0.0905 3052843 PK04_100269 NCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)CNC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 N18 compound treatment -0.333 -0.312 -0.73 -0.136 -0.127 -0.35 -0.393 -0.357862694300518 -0.737244624940789 -1.0508 -0.9578 3176116 PK04_100270 OCCOc1cccc(c1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@H](Cc4ccccc4)NC3=O)C(=O)NCCCCCNC(=O)CS 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 N19 compound treatment 0.231 0.252 0.59 0.273 0.282 0.77 -0.094 -0.0588626943005181 -0.12126495908553 0.7197 0.732 3176319 PK04_100271 NCCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)CNC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 N20 compound treatment -0.4 -0.379 -0.89 -0.217 -0.208 -0.57 -0.378 -0.342862694300518 -0.70634263501494 -1.2525 -0.984 3052797 PK04_100272 Oc1ccc(cc1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@H](Cc4ccccc4)NC3=O)C(=O)NCCCCCNC(=O)CS 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 N21 compound treatment -0.176 -0.155 -0.36 -0.12 -0.111 -0.31 0.0 0.0351373056994819 0.072387511116458 -0.3447 -0.7171 3052581 PK04_100273 CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccccc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 N22 compound treatment -0.2 -0.179 -0.42 -0.074 -0.0651 -0.18 0.0 0.0351373056994819 0.072387511116458 -0.3044 -0.6575 3176118 PK04_100274 C[N+](C)(C)CCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)[C@H](Cc4ccccc4)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 N23 compound treatment 0.059 0.0801 0.19 0.0 0.00894 0.02 -0.174 -0.138862694300518 -0.286075572023392 -0.0422 -0.1228 3176207 PK04_100275 NCCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)CNC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 N24 compound treatment 0.0 0.0211 0.05 -0.081 -0.0721 -0.2 -0.3 -0.264862694300518 -0.545652287400524 -0.4007 -0.6877 3176266 PK04_100276 C[N+](C)(C)CCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)CNC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 O01 compound treatment 0.227 0.248 0.58 -0.091 -0.0821 -0.23 -0.2 -0.164862694300518 -0.339639021228197 0.0107 0.0151 3176687 PK04_100277 CN(C)CCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)[C@H](CCCCN(C)C)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 O02 compound treatment -0.118 -0.0969 -0.23 -0.208 -0.199 -0.55 -0.115 -0.0798626943005181 -0.164527744981719 -0.5424 -0.8819 3176323 PK04_100278 C[N+](C)(C)CCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)[C@H](CCCC[N+](C)(C)C)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 O03 compound treatment 0.056 0.0771 0.18 -0.056 -0.0471 -0.13 -0.333 -0.297862694300518 -0.613636665237392 -0.3242 -0.4966 3176438 PK04_100279 CN(C)CCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)[C@H](CCCCNC(=O)C)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 O04 compound treatment 0.379 0.4 0.94 0.167 0.176 0.48 -0.406 -0.370862694300518 -0.764026349543191 0.3814 0.2923 3176117 PK04_100280 C[N+](C)(C)CCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)[C@H](Cc4ccccc4)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 O05 compound treatment 1.167 1.19 2.59 0.071 0.0799 0.22 0.972 1.00713730569948 2.07483645831148 2.819 0.848 3176384 PK04_100281 NCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)[C@H](CCCCN)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 O06 compound treatment -0.103 -0.0819 -0.19 -0.185 -0.176 -0.48 -0.15 -0.114862694300518 -0.236632388142033 -0.5271 -0.9216 3052695 PK04_100282 C[N+](C)(C)CCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)[C@H](CCCC[N+](C)(C)C)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 O07 compound treatment -0.467 -0.446 -1.05 -0.008 9.44E-4 0.0 -0.257 -0.221862694300518 -0.457066582946424 -0.868 -0.7586 3052929 PK04_100283 CN(C)CCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)[C@H](CCCCN)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 O08 compound treatment 0.0 0.0211 0.05 0.0 0.00894 0.02 -0.12 -0.0848626943005181 -0.174828408290335 -0.0581 -0.3166 3052798 PK04_100284 C[N+](C)(C)CCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)[C@H](Cc4ccccc4)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 O09 compound treatment -0.167 -0.146 -0.34 0.37 0.379 1.04 -0.25 -0.214862694300518 -0.442645654314361 0.1475 0.1247 3176509 PK04_100285 CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 O10 compound treatment -0.244 -0.223 -0.52 0.257 0.266 0.73 -0.107 -0.0718626943005181 -0.148046683687932 0.0337 0.037 3176681 PK04_100286 C[N+](C)(C)CCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)CNC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 O11 mock treatment -0.25 -0.229 -0.54 0.111 0.12 0.33 -0.636 -0.600862694300518 -1.23785686173954 -0.8353 -0.6011 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 O12 mock treatment -0.25 -0.229 -0.54 -0.1 -0.0911 -0.25 -0.143 -0.107862694300518 -0.22221145950997 -0.5836 -0.9206 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 O13 compound treatment 0.81 0.831 1.96 -0.2 -0.191 -0.52 -0.087 -0.0518626943005181 -0.106844030453467 0.764 0.3769 3176682 PK04_100287 Oc1ccc(cc1)[C@H]2[C@H](C[C@@H]3N2C(=O)CNC3=O)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 O14 compound treatment -0.136 -0.115 -0.27 0.0 0.00894 0.02 -0.429 -0.393862694300518 -0.811409400762827 -0.6103 -0.7133 3176320 PK04_100288 CN(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCCNC(=O)CS 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 O15 compound treatment -0.2 -0.179 -0.42 -0.273 -0.264 -0.73 -0.136 -0.100862694300518 -0.207790530877907 -0.7818 -0.9048 3176268 PK04_100289 OCCOc1cccc(c1)[C@H]2[C@H](C[C@@H]3N2C(=O)CNC3=O)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 O16 compound treatment -0.423 -0.402 -0.95 0.76 0.769 2.11 0.643 0.678137305699482 1.39705281260452 1.4806 0.5476 3176373 PK04_100290 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCCNC(=O)CS 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 O17 compound treatment 0.76 0.781 1.84 0.375 0.384 1.05 -0.055 -0.0198626943005181 -0.0409197852783221 1.6464 0.7769 3052700 PK04_100291 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 O18 compound treatment -0.083 -0.0619 -0.15 -0.2 -0.191 -0.52 -0.179 -0.143862694300518 -0.296376235332008 -0.5583 -0.9001 3176275 PK04_100292 CN(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCc4ccc(F)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 O19 compound treatment 0.067 0.0881 0.21 -0.12 -0.111 -0.31 0.741 0.776137305699482 1.5989458134534 0.8667 0.5281 3052887 PK04_100293 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 O20 compound treatment 0.0 0.0211 0.05 -0.27 -0.261 -0.72 -0.1 -0.0648626943005181 -0.133625755055869 -0.4626 -0.6325 3176039 PK04_100294 CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCc4ccc(F)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 O21 compound treatment -0.111 -0.0899 -0.21 -0.032 -0.0231 -0.06 0.105 0.140137305699482 0.288701440597402 0.008 0.0221 3176637 PK04_100295 OC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)CNC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 O22 compound treatment -0.118 -0.0969 -0.23 -0.034 -0.0251 -0.07 -0.222 -0.186862694300518 -0.384961939786109 -0.3936 -0.8696 3176115 PK04_100296 OCCOc1cccc(c1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@H](Cc4ccccc4)NC3=O)C(=O)NCCCCCNC(=O)CS 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 O23 compound treatment 0.25 0.271 0.64 0.129 0.138 0.38 0.409 0.444137305699482 0.914981769761277 1.1153 0.9468 3052755 PK04_100297 CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 O24 compound treatment -0.136 -0.115 -0.27 -0.297 -0.288 -0.79 -0.182 -0.146862694300518 -0.302556633317178 -0.7877 -0.8856 3176443 PK04_100298 CC(=O)NCCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCNC(=O)CS 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 P01 compound treatment -0.321 -0.3 -0.71 0.095 0.104 0.29 0.087 0.122137305699482 0.251619052686383 -0.0971 -0.1212 3052698 PK04_100299 CN(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccccc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 P02 compound treatment -0.407 -0.386 -0.91 -0.517 -0.508 -1.4 -0.32 -0.284862694300518 -0.58685494063499 -1.6689 -0.9452 3176634 PK04_100300 Oc1ccc(cc1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)OCCOc5ccc(cc5)[C@H]6N7[C@@H]([C@@H](C(=O)OCC=C)[C@]68C(=O)Nc9ccc(I)cc98)C(=O)O[C@@H]([C@@H]7c%10ccccc%10)c%11ccccc%11 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 P03 compound treatment -0.042 -0.0209 -0.05 0.367 0.376 1.03 0.037 0.0721373056994819 0.148612419600219 0.6538 0.6258 3174820 PK04_100301 CC(=O)NCCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCN 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 P04 compound treatment -0.5 -0.479 -1.13 0.0 0.00894 0.02 -0.432 -0.396862694300518 -0.817589798747997 -1.1083 -0.7961 3052597 PK04_100302 OCCOc1cccc(c1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)NCCCCCCNC(=O)CS 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 P05 compound treatment -0.25 -0.229 -0.54 0.146 0.155 0.43 -0.143 -0.107862694300518 -0.22221145950997 -0.1934 -0.268 3176270 PK04_100303 OCCOc1cccc(c1)[C@@H]2[C@@H](C[C@H]3N2C(=O)CNC3=O)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccccc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 P06 compound treatment -0.533 -0.512 -1.2 -0.324 -0.315 -0.87 -0.29 -0.254862694300518 -0.525050960783292 -1.4982 -0.9523 3176677 PK04_100304 Oc1ccc(cc1)[C@@H]2[C@@H](C[C@H]3N2C(=O)CNC3=O)C(=O)NCCCCCCNC(=O)CS 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 P07 compound treatment -0.493 -0.472 -1.11 0.321 0.33 0.91 -0.4 -0.364862694300518 -0.751665553572852 -0.5515 -0.3407 3176122 PK04_100305 OCCOc1cccc(c1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@H](Cc4ccccc4)NC3=O)C(=O)OCCOc5ccc(cc5)[C@@H]6N7[C@H]([C@H](C(=O)OCC=C)[C@@]68C(=O)Nc9ccccc98)C(=O)O[C@H]([C@H]7c%10ccccc%10)c%11ccccc%11 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 P08 compound treatment 0.048 0.0691 0.16 0.129 0.138 0.38 0.0 0.0351373056994819 0.072387511116458 0.3545 0.8466 3052701 PK04_100306 CN(C)CCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)[C@H](CCCC[N+](C)(C)C)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 P09 compound treatment -0.053 -0.0319 -0.08 0.179 0.188 0.52 0.077 0.112137305699482 0.23101772606915 0.3882 0.6803 3175972 PK04_100307 CC(C)C[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCN 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 P10 compound treatment -0.278 -0.257 -0.6 0.294 0.303 0.83 0.148 0.183137305699482 0.377287145051503 0.3495 0.319 3052830 PK04_100308 CN(C)CCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)[C@@H]4CCCN4C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 P11 mock treatment 0.2 0.221 0.52 0.323 0.332 0.91 -0.043 -0.0078626943005181 -0.0161981933376428 0.8176 0.7785 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 P12 mock treatment 0.1 0.121 0.28 0.357 0.366 1.01 0.097 0.132137305699482 0.272220379303616 0.9022 0.8354 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 P13 compound treatment -0.04 -0.0189 -0.04 0.261 0.27 0.74 0.083 0.118137305699482 0.24337852203949 0.5431 0.6946 3052541 PK04_100309 CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCN 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 P14 compound treatment -0.074 -0.0529 -0.12 -0.379 -0.37 -1.02 -0.233 -0.197862694300518 -0.407623399065065 -0.8942 -0.8111 3052545 PK04_100310 CC(C)C[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 P15 compound treatment 0.161 0.182 0.43 1.733 1.74 3.55 0.182 0.217137305699482 0.447331655550094 2.5562 0.709 3176381 PK04_100311 CN(C)CCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)[C@H](CCCCN)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 P16 compound treatment -0.076 -0.0549 -0.13 -0.467 -0.458 -1.26 -0.395 -0.359862694300518 -0.741364890264235 -1.2292 -0.8382 3052789 PK04_100312 CC(C)C[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 P17 compound treatment 0.269 0.29 0.68 0.641 0.65 1.79 0.179 0.214137305699482 0.441151257564924 1.6798 0.8561 3052890 PK04_100313 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCN 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 P18 compound treatment -0.281 -0.26 -0.61 0.486 0.495 1.36 -0.115 -0.0798626943005181 -0.164527744981719 0.3372 0.2248 3176779 PK04_100314 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCNC(=O)CS 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 P19 compound treatment 0.12 0.141 0.33 0.0 0.00894 0.02 -0.182 -0.146862694300518 -0.302556633317178 0.0312 0.0693 3052876 PK04_100315 Oc1ccc(cc1)[C@@H]2[C@@H](C[C@H]3N2C(=O)CNC3=O)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccccc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 P20 compound treatment -0.318 -0.297 -0.7 -0.333 -0.324 -0.89 -0.345 -0.309862694300518 -0.638358257178072 -1.2859 -0.9897 3176264 PK04_100316 OCCOc1cccc(c1)[C@@H]2[C@@H](C[C@H]3N2C(=O)CNC3=O)C(=O)NCCCCCNC(=O)CS 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 P21 compound treatment 0.167 0.188 0.44 0.067 0.0759 0.21 0.231 0.266137305699482 0.548278155974534 0.6925 0.9424 3052692 PK04_100317 CN(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCN 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 P22 compound treatment -0.111 -0.0899 -0.21 -0.156 -0.147 -0.4 -0.172 -0.136862694300518 -0.281955306699945 -0.5182 -0.9664 3176051 PK04_100318 CN(C)CCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)[C@H](Cc4ccccc4)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 P23 compound treatment -0.059 -0.0379 -0.09 -0.133 -0.124 -0.34 -0.103 -0.0678626943005181 -0.139806153041039 -0.329 -0.8679 3052754 PK04_100319 CC(=O)NCCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccccc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2100 P24 compound treatment 0.045 0.0661 0.16 -0.037 -0.0281 -0.08 -0.242 -0.206862694300518 -0.426164593020574 -0.2008 -0.4363 3176127 PK04_100320 CN(C)CCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)[C@@H]4CCCN4C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 A01 compound treatment 0.176 0.197 0.46 0.167 0.176 0.48 -0.16 -0.124862694300518 -0.257233714759266 0.3983 0.5551 3188092 PK04_102001 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCn4cc(CCO)nn4)C(=O)N(CC=C)c5ccccc53 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 A02 compound treatment 0.543 0.564 1.33 0.125 0.134 0.37 -0.043 -0.0078626943005181 -0.0161981933376428 0.9693 0.7038 3188093 PK04_102002 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(Cc4ccccc4)c5ccc(cc53)N6CCCCC6=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 A03 compound treatment 0.0 0.0211 0.05 0.125 0.134 0.37 0.057 0.0921373056994819 0.189815072834685 0.3508 0.841 3069304 PK04_102003 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N(CC=C)c4ccccc43 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 A04 compound treatment -0.161 -0.14 -0.33 -0.038 -0.0291 -0.08 0.381 0.416137305699482 0.857298055233026 0.2589 0.2809 3188094 PK04_102004 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCn4cc(CCO)nn4)C(=O)N(Cc5ccc(cc5)N6C(=O)c7cccc8cccc6c78)c9ccccc93 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 A05 compound treatment 0.188 0.209 0.49 0.222 0.231 0.63 -0.038 -0.0028626943005181 -0.00589753002902641 0.647 0.8058 3069305 PK04_102005 COc1ccc(cc1)[Si](C)(C)[C@H](CC(=O)N2CCC[C@H]2CO)/C=C/C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 A06 compound treatment 0.0 0.0211 0.05 0.405 0.414 1.14 -0.159 -0.123862694300518 -0.255173582097543 0.538 0.4611 3188095 PK04_102006 COc1ccc(cc1)C(=O)Nc2cccc(CN3C(=O)[C@]4(O[C@H](CCn5cc(nn5)[C@H](O)c6ccccc6)[C@H]([C@@H]4C)[Si](C)(C)c7ccc(OC)cc7)c8ccccc38)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 A07 compound treatment -0.167 -0.146 -0.34 -0.048 -0.0391 -0.11 -0.087 -0.0518626943005181 -0.106844030453467 -0.3218 -0.8578 3069306 PK04_102007 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCn4cc(CCO)nn4)C(=O)N(c5ccccc53)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 A08 compound treatment -0.174 -0.153 -0.36 -0.105 -0.0961 -0.26 0.148 0.183137305699482 0.377287145051503 -0.1422 -0.2434 3188096 PK04_102008 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(Cc4ccc(NC(=O)C)cc4)c5ccccc53 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 A09 compound treatment 0.267 0.288 0.68 0.115 0.124 0.34 0.13 0.165137305699482 0.340204757140484 0.7844 0.9435 3188097 PK04_102009 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CC(=O)N4Cc5ccccc5C[C@H]4CO)C(=O)N(C)c6ccccc63 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 A10 compound treatment 0.2 0.221 0.52 -0.038 -0.0291 -0.08 -0.037 -0.0018626943005181 -0.00383739736730313 0.252 0.4789 3069307 PK04_102010 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(Cc4ccccc4)c5ccc(cc53)N6CCOC6=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 A11 compound treatment 0.143 0.164 0.39 -0.048 -0.0391 -0.11 -0.048 -0.0128626943005181 -0.0264988566462592 0.1456 0.3627 3188098 PK04_102011 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCn4cc(nn4)[C@H](O)c5ccccc5)C(=O)N(c6ccccc63)c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 A12 compound treatment -0.36 -0.339 -0.8 0.05 0.0589 0.16 0.15 0.185137305699482 0.381407410374949 -0.1466 -0.1631 3069308 PK04_102012 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(Cc4cccc(c4)N(C=O)c5ccccc5)c6ccccc63 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 A13 mock treatment 0.2 0.221 0.52 -0.529 -0.52 -1.43 -0.534 -0.498862694300518 -1.02772333024377 -1.1181 -0.6092 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 A14 mock treatment -0.344 -0.323 -0.76 -0.067 -0.0581 -0.16 -0.4 -0.364862694300518 -0.751665553572852 -0.9646 -0.8928 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 A15 compound treatment 0.356 0.377 0.89 -0.067 -0.0581 -0.16 0.39 0.425137305699482 0.875839249188535 0.9258 0.7366 3188099 PK04_102013 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(c4ccccc43)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 A16 compound treatment -0.133 -0.112 -0.26 0.242 0.251 0.69 0.75 0.785137305699482 1.61748700740891 1.18 0.6637 3188100 PK04_102014 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCn4cc(CCO)nn4)C(=O)N(Cc5cccc(c5)N6C(=O)c7cccc8cccc6c78)c9ccccc93 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 A17 compound treatment 0.16 0.181 0.43 -0.172 -0.163 -0.45 0.157 0.192137305699482 0.395828339007012 0.2159 0.294 3069309 PK04_102015 COc1ccc(cc1)C(=O)Nc2ccc3N(Cc4ccccc4)C(=O)[C@]5(O[C@H](CCO)[C@H]([C@@H]5C)[Si](C)(C)c6ccc(OC)cc6)c3c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 A18 compound treatment -0.265 -0.244 -0.57 -0.069 -0.0601 -0.17 -0.141 -0.105862694300518 -0.218091194186524 -0.5524 -0.8692 3188101 PK04_102016 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N(Cc4ccc(NC(=O)[C@H](C)O)cc4)c5ccccc53 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 A19 compound treatment 1.65 1.67 3.0 0.15 0.159 0.44 -0.186 -0.150862694300518 -0.310797163964071 1.8071 0.5922 3069310 PK04_102017 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(CC=C)c4ccc(cc43)N5C(=O)COc6ccccc56 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 A20 compound treatment 0.25 0.271 0.64 -0.045 -0.0361 -0.1 0.185 0.220137305699482 0.453512053535264 0.5729 0.7262 3188102 PK04_102018 COc1ccc(cc1)C(=O)Nc2ccc3N(Cc4ccccc4)C(=O)[C@@]5(O[C@@H](CCO)[C@@H]([C@H]5C)[Si](C)(C)c6ccc(OC)cc6)c3c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 A21 compound treatment -0.059 -0.0379 -0.09 0.143 0.152 0.42 -0.083 -0.0478626943005181 -0.0986034998065738 0.1327 0.3028 3188103 PK04_102019 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCn4cc(nn4)[C@H](O)c5ccccc5)C(=O)N(Cc6ccc(cc6)N7C(=O)c8cccc9cccc7c89)c%10ccccc%103 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 A22 compound treatment 0.429 0.45 1.06 -0.143 -0.134 -0.37 0.267 0.302137305699482 0.622442931796572 0.758 0.5912 3069311 PK04_102020 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(Cc4ccc(NC(=O)[C@H](C)O)cc4)c5ccccc53 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 A23 compound treatment 0.0 0.0211 0.05 -0.045 -0.0361 -0.1 0.0 0.0351373056994819 0.072387511116458 0.0133 0.1003 3188104 PK04_102021 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCn4cc(nn4)[C@H](O)c5ccccc5)C(=O)N(CC=C)c6ccc(cc63)N7CCOC7=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 A24 compound treatment -0.158 -0.137 -0.32 0.048 0.0569 0.16 0.0 0.0351373056994819 0.072387511116458 -0.0538 -0.1473 3188105 PK04_102022 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCn4cc(nn4)[C@H](O)c5ccccc5)C(=O)N(CC=C)c6ccc(cc63)N7CCOC7=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 B01 compound treatment -0.158 -0.137 -0.32 0.125 0.134 0.37 -0.075 -0.0398626943005181 -0.0821224385127876 -0.0208 -0.042 3069350 PK04_102023 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N(CC=C)c4ccc(cc43)N5CCC5=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 B02 compound treatment -0.16 -0.139 -0.33 0.188 0.197 0.54 0.034 0.0691373056994819 0.142432021615049 0.206 0.318 3188106 PK04_102024 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N(Cc4ccc(cc4)N5CCC5=O)c6ccccc63 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 B03 compound treatment 0.308 0.329 0.77 0.176 0.185 0.51 -0.183 -0.147862694300518 -0.304616765978901 0.5645 0.5791 3069351 PK04_102025 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CC(=O)N4CCC[C@H]4CO)C(=O)N(Cc5ccc(cc5)N6CCCCC6=O)c7ccccc73 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 B04 compound treatment -0.423 -0.402 -0.95 0.125 0.134 0.37 -0.31 -0.274862694300518 -0.566253614017757 -0.6603 -0.5683 3188107 PK04_102026 COc1ccc(cc1)C(=O)Nc2cccc(CN3C(=O)[C@]4(O[C@H](CC(=O)N5Cc6ccccc6C[C@H]5CO)[C@H]([C@@H]4C)[Si](C)(C)c7ccc(OC)cc7)c8ccccc38)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 B05 compound treatment 0.13 0.151 0.36 0.19 0.199 0.55 1.556 1.59113730569948 2.59257503912749 2.0177 0.7547 3188221 PK04_102027 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CC(=O)N4CCC[C@H]4CO)C(=O)N(Cc5ccc(cc5)N6C(=O)c7cccc8cccc6c78)c9ccccc93 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 B06 compound treatment -0.143 -0.122 -0.29 0.043 0.0519 0.14 -0.291 -0.255862694300518 -0.527111093445015 -0.3875 -0.6282 3069352 PK04_102028 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CC(=O)N(CCO)Cc4ccccc4)C(=O)N(Cc5cccc(I)c5)c6ccccc63 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 B07 compound treatment -0.077 -0.0559 -0.13 0.0 0.00894 0.02 -0.2 -0.164862694300518 -0.339639021228197 -0.2578 -0.7063 3188222 PK04_102029 COc1ccc(cc1)C(=O)Nc2ccc(CN3C(=O)[C@]4(O[C@H](CC(=O)N(CCO)Cc5ccccc5)[C@H]([C@@H]4C)[Si](C)(C)c6ccc(OC)cc6)c7ccccc37)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 B08 compound treatment -0.067 -0.0459 -0.11 0.059 0.0679 0.19 -0.368 -0.332862694300518 -0.685741308397707 -0.3504 -0.4875 3069353 PK04_102030 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CC(=O)N(CCO)Cc4ccccc4)C(=O)N(Cc5ccc(I)cc5)c6ccccc63 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 B09 compound treatment 0.235 0.256 0.6 -0.087 -0.0781 -0.21 -0.347 -0.311862694300518 -0.642478522501518 -0.1469 -0.1621 3188223 PK04_102031 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CC(=O)N(CCO)Cc4ccccc4)C(=O)N(Cc5cccc(c5)N6CCOC6=O)c7ccccc73 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 B10 compound treatment -0.25 -0.229 -0.54 -0.171 -0.162 -0.45 -0.235 -0.199862694300518 -0.411743664388511 -0.8057 -0.9934 3188224 PK04_102032 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CC(=O)N4Cc5ccccc5C[C@H]4CO)C(=O)N(Cc6cccc(c6)N7CCOC7=O)c8ccccc83 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 B11 compound treatment -0.007 0.0141 0.03 0.133 0.142 0.39 -0.05 -0.0148626943005181 -0.0306191219697057 0.2267 0.5773 3069354 PK04_102033 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CC(=O)N4CCC[C@H]4CO)C(=O)N(Cc5ccc(cc5)N6C(=O)c7cccc8cccc6c78)c9ccccc93 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 B12 compound treatment -0.45 -0.429 -1.01 -0.098 -0.0891 -0.24 -0.4 -0.364862694300518 -0.751665553572852 -1.1578 -0.9033 3188225 PK04_102034 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CC(=O)N4Cc5ccccc5C[C@H]4CO)C(=O)N(Cc6cccc(c6)N7CCCCC7=O)c8ccccc83 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 B13 mock treatment 0.15 0.171 0.4 0.25 0.259 0.71 -0.154 -0.118862694300518 -0.244872918788926 0.5018 0.588 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 B14 mock treatment -0.111 -0.0899 -0.21 -0.062 -0.0531 -0.15 -0.167 -0.131862694300518 -0.271654643391329 -0.3631 -0.9712 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 B15 compound treatment 0.55 0.571 1.34 -0.062 -0.0531 -0.15 -0.256 -0.220862694300518 -0.4550064502847 0.4288 0.3007 3188226 PK04_102035 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CC(=O)N(CCO)Cc4ccccc4)C(=O)N(Cc5ccc(cc5)N6C(=O)c7cccc8cccc6c78)c9ccccc93 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 B16 compound treatment 0.333 0.354 0.83 0.44 0.449 1.23 0.028 0.0631373056994819 0.13007122564471 1.2683 0.8488 3069355 PK04_102036 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CC(=O)N4CCC[C@H]4CO)C(=O)N(Cc5cccc(I)c5)c6ccccc63 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 B17 compound treatment -0.125 -0.104 -0.24 -0.227 -0.218 -0.6 1.771 1.80613730569948 2.72495190133859 1.0862 0.3878 3188227 PK04_102037 COc1ccc(cc1)C(=O)Nc2ccc(CN3C(=O)[C@]4(O[C@H](CC(=O)N5Cc6ccccc6C[C@H]5CO)[C@H]([C@@H]4C)[Si](C)(C)c7ccc(OC)cc7)c8ccccc38)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 B18 compound treatment -0.071 -0.0499 -0.12 -0.16 -0.151 -0.42 -0.135 -0.0998626943005181 -0.205730398216184 -0.4262 -0.8918 3069356 PK04_102038 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CC(=O)N(CCO)Cc4ccccc4)C(=O)N(Cc5cccc(I)c5)c6ccccc63 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 B19 compound treatment 0.077 0.0981 0.23 0.55 0.559 1.54 -0.125 -0.0898626943005181 -0.185129071598951 0.9131 0.5838 3188228 PK04_102039 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CC(=O)N4CCC[C@H]4CO)C(=O)N(Cc5cccc(c5)N6CCC6=O)c7ccccc73 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 B20 compound treatment 0.067 0.0881 0.21 0.189 0.198 0.54 0.911 0.946137305699482 1.94916836594636 1.5591 0.7664 3188229 PK04_102040 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCn4cc(CCO)nn4)C(=O)N(Cc5cccc(c5)N6CCC6=O)c7ccccc73 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 B21 compound treatment 0.2 0.221 0.52 0.174 0.183 0.5 -0.478 -0.442862694300518 -0.912355901187267 0.0638 0.0548 3069357 PK04_102041 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCn4cc(nn4)[C@H](O)c5ccccc5)C(=O)N(C)c6c3cc(C)cc6Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 B22 compound treatment -0.224 -0.203 -0.48 0.033 0.0419 0.12 0.25 0.285137305699482 0.587420676547277 0.1301 0.17 3188230 PK04_102042 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CC(=O)N4Cc5ccccc5C[C@H]4CO)C(=O)N(Cc6cccc(I)c6)c7ccccc73 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 B23 compound treatment -0.118 -0.0969 -0.23 0.03 0.0389 0.11 -0.263 -0.227862694300518 -0.469427378916763 -0.3408 -0.6398 3069358 PK04_102043 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CC(=O)N4Cc5ccccc5C[C@H]4CO)C(=O)N(Cc6cccc(c6)N7C(=O)COc8ccccc78)c9ccccc93 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 B24 compound treatment -0.048 -0.0269 -0.06 -0.038 -0.0291 -0.08 -0.045 -0.0098626943005181 -0.0203184586610893 -0.0943 -0.9083 3188231 PK04_102044 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CC(=O)N4CCC[C@H]4CO)C(=O)N(Cc5ccc(I)cc5)c6ccccc63 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 C01 compound treatment 0.238 0.259 0.61 0.091 0.0999 0.27 0.217 0.252137305699482 0.519436298710409 0.8104 0.9572 3188232 PK04_102045 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CC(=O)N4CCC[C@H]4CO)C(=O)N(c5ccccc53)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 C02 compound treatment 0.136 0.157 0.37 0.5 0.509 1.4 0.12 0.155137305699482 0.319603430523251 1.2053 0.8137 3069359 PK04_102046 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(Cc4ccccc4)c5ccc(cc53)N6C(=O)COc7ccccc67 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 C03 compound treatment -0.042 -0.0209 -0.05 0.087 0.0959 0.26 0.269 0.304137305699482 0.626563197120019 0.4856 0.7125 3188233 PK04_102047 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CC(=O)N4Cc5ccccc5C[C@H]4CO)C(=O)N(c6ccccc63)c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 C04 compound treatment 0.0 0.0211 0.05 0.423 0.432 1.19 0.138 0.173137305699482 0.35668581843427 0.9199 0.7416 3188234 PK04_102048 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCn4cc(nn4)[C@H](O)c5ccccc5)C(=O)N(Cc6ccc(cc6)N7CCOC7=O)c8ccccc83 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 C05 compound treatment -0.559 -0.538 -1.27 0.0 0.00894 0.02 -0.221 -0.185862694300518 -0.382901807124386 -0.9374 -0.709 3069360 PK04_102049 COc1ccc(cc1)[Si](C)(C)[C@H](CCn2cc(nn2)[C@H](O)c3ccccc3)/C=C/C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 C06 compound treatment 0.515 0.536 1.26 0.0 0.00894 0.02 -0.08 -0.0448626943005181 -0.0924231018214039 0.689 0.5447 3188235 PK04_102050 COc1ccc(cc1)C(=O)Nc2cccc(CN3C(=O)[C@]4(O[C@H](CCO)[C@H]([C@@H]4C)[Si](C)(C)c5ccc(OC)cc5)c6ccccc36)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 C07 compound treatment -0.75 -0.729 -1.71 -0.214 -0.205 -0.56 -0.667 -0.631862694300518 -1.30172097425297 -2.0668 -0.9288 3069393 PK04_102051 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCn4cc(nn4)[C@H](O)c5ccccc5)C(=O)N(CC=C)c6ccccc63 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 C08 compound treatment -0.2 -0.179 -0.42 0.314 0.323 0.89 -0.045 -0.0098626943005181 -0.0203184586610893 0.2576 0.2623 3188236 PK04_102052 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N(Cc4ccccc4)c5ccc(cc53)N6C(=O)c7ccccc7Oc8ccccc68 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 C09 compound treatment -0.059 -0.0379 -0.09 0.156 0.165 0.45 0.15 0.185137305699482 0.381407410374949 0.4304 0.7185 3069394 PK04_102053 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N(C)c4c3cc(C)cc4Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 C10 compound treatment 0.063 0.0841 0.2 0.091 0.0999 0.27 0.25 0.285137305699482 0.587420676547277 0.6119 0.9026 3188352 PK04_102054 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(Cc4ccc(cc4)N5C(=O)COc6ccccc56)c7ccccc73 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 C11 mock treatment -0.133 -0.112 -0.26 0.296 0.305 0.84 -0.038 -0.0028626943005181 -0.00589753002902641 0.3284 0.3739 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 C12 mock treatment -0.45 -0.429 -1.01 0.026 0.0349 0.1 -0.476 -0.440862694300518 -0.908235635863821 -1.0514 -0.7726 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 C13 compound treatment 0.286 0.307 0.72 0.238 0.247 0.68 0.44 0.475137305699482 0.978845882274699 1.374 0.9864 3188353 PK04_102055 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCn4cc(nn4)[C@H](O)c5ccccc5)C(=O)N(C)c6ccccc63 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 C14 compound treatment 0.227 0.248 0.58 0.304 0.313 0.86 0.435 0.470137305699482 0.968545218966082 1.3926 0.9803 3069395 PK04_102056 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(CC=C)c4ccc(cc43)N5C(=O)c6ccccc6Oc7ccccc57 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 C15 mock treatment -0.211 -0.19 -0.45 -0.069 -0.0601 -0.17 0.033 0.0681373056994819 0.140371888953326 -0.2721 -0.5481 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 C16 mock treatment 0.143 0.164 0.39 0.385 0.394 1.08 -0.447 -0.411862694300518 -0.848491788673846 0.358 0.2506 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 C17 compound treatment 0.033 0.0541 0.13 0.393 0.402 1.1 0.161 0.196137305699482 0.404068869653905 0.9444 0.7984 3188354 PK04_102057 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N(Cc4cccc(c4)N5C(=O)c6cccc7cccc5c67)c8ccccc83 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 C18 compound treatment 0.04 0.0611 0.14 0.2 0.209 0.57 0.208 0.243137305699482 0.500895104754899 0.7037 0.9075 3069396 PK04_102058 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(CC=C)c4ccc(NC(=O)[C@H](C)O)cc43 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 C19 compound treatment 0.063 0.0841 0.2 0.063 0.0719 0.2 -0.114 -0.0788626943005181 -0.162467612319995 0.1346 0.416 3188355 PK04_102059 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(Cc4cccc(c4)N5C(=O)COc6ccccc56)c7ccccc73 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 C20 compound treatment 0.176 0.197 0.46 0.125 0.134 0.37 -0.259 -0.223862694300518 -0.46118684826987 0.2139 0.2851 3188356 PK04_102060 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N(Cc4cccc(c4)N5C(=O)c6ccccc6Oc7ccccc57)c8ccccc83 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 C21 compound treatment 0.267 0.288 0.68 0.433 0.442 1.21 -0.105 -0.0698626943005181 -0.143926418364486 1.0093 0.7219 3069397 PK04_102061 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCn4cc(CCO)nn4)C(=O)N(Cc5ccc(cc5)N6CCOC6=O)c7ccccc73 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 C22 compound treatment 0.133 0.154 0.36 0.172 0.181 0.5 0.211 0.246137305699482 0.507075502740069 0.7891 0.9897 3188357 PK04_102062 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N(Cc4ccccc4)c5ccc(cc53)N6C(=O)COc7ccccc67 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 C23 compound treatment 0.467 0.488 1.15 0.0 0.00894 0.02 0.077 0.112137305699482 0.23101772606915 0.8105 0.6918 3188358 PK04_102063 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N(Cc4ccc(cc4)N5C(=O)c6cccc7cccc5c67)c8ccccc83 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 C24 compound treatment 0.429 0.45 1.06 0.3 0.309 0.85 0.333 0.368137305699482 0.758411687470308 1.5393 0.9901 3069398 PK04_102064 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCn4cc(CCO)nn4)C(=O)N(Cc5ccc(cc5)N6C(=O)c7cccc8cccc6c78)c9ccccc93 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 D01 compound treatment -0.115 -0.0939 -0.22 0.043 0.0519 0.14 -0.104 -0.0688626943005181 -0.141866285702763 -0.127 -0.4251 3188359 PK04_102065 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CC(=O)N(CCO)Cc4ccccc4)C(=O)N(Cc5cccc(c5)N6CCC6=O)c7ccccc73 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 D02 compound treatment -0.03 -0.00888 -0.02 -0.281 -0.272 -0.75 -0.187 -0.151862694300518 -0.312857296625794 -0.6243 -0.7701 3069399 PK04_102066 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CC(=O)N4Cc5ccccc5C[C@H]4CO)C(=O)N(Cc6ccc(I)cc6)c7ccccc73 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 D03 compound treatment 0.0 0.0211 0.05 0.321 0.33 0.91 0.567 0.602137305699482 1.24048273031355 1.2683 0.825 3188360 PK04_102067 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CC(=O)N4Cc5ccccc5C[C@H]4CO)C(=O)N(Cc6ccc(cc6)N7CCC7=O)c8ccccc83 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 D04 compound treatment 0.35 0.371 0.87 -0.317 -0.308 -0.85 0.5 0.535137305699482 1.1024538419781 0.6518 0.3971 3188361 PK04_102068 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CC(=O)N4CCC[C@H]4CO)C(=O)N(Cc5cccc(c5)N6CCOC6=O)c7ccccc73 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 D05 compound treatment -0.036 -0.0149 -0.04 0.706 0.715 1.96 0.306 0.341137305699482 0.70278810560378 1.5197 0.7283 3069400 PK04_102069 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CC(=O)N(CCO)Cc4ccccc4)C(=O)N(Cc5cccc(c5)N6CCC6=O)c7ccccc73 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 D06 compound treatment -0.533 -0.512 -1.2 -0.361 -0.352 -0.97 -0.432 -0.396862694300518 -0.817589798747997 -1.7258 -0.9875 3188362 PK04_102070 C[C@H](C=C)[C@H](O)c1ccc(O)c2ccccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 D07 compound treatment -0.08 -0.0589 -0.14 0.2 0.209 0.57 -0.15 -0.114862694300518 -0.236632388142033 0.1149 0.1806 3188363 PK04_102071 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCn4cc(nn4)[C@H](O)c5ccccc5)C(=O)N(Cc6ccc(cc6)N7CCC7=O)c8ccccc83 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 D08 compound treatment 0.0 0.0211 0.05 -0.267 -0.258 -0.71 -0.357 -0.321862694300518 -0.663079849118751 -0.7635 -0.7855 3069401 PK04_102072 CO[C@H](C=C)[C@H](O)c1ccc(OC)c(O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 D09 compound treatment 0.167 0.188 0.44 0.071 0.0799 0.22 0.69 0.725137305699482 1.49387904770552 1.2448 0.7911 3188364 PK04_102073 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CC(=O)N(CCO)Cc4ccccc4)C(=O)N(Cc5cccc(c5)N6CCOC6=O)c7ccccc73 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 D10 compound treatment -0.158 -0.137 -0.32 -0.1 -0.0911 -0.25 0.24 0.275137305699482 0.566819349930044 -0.0031 -0.0045 3069402 PK04_102074 CO[C@H](C=C)[C@H](OC(=O)Nc1ccc(OC)cc1)c2ccc(O)c(F)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 D11 mock treatment -0.529 -0.508 -1.19 -0.163 -0.154 -0.42 -0.571 -0.535862694300518 -1.10394823872753 -1.5716 -0.935 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 D12 mock treatment -0.05 -0.0289 -0.07 -0.148 -0.139 -0.38 0.129 0.164137305699482 0.33814462447876 -0.0646 -0.1255 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 D13 compound treatment 0.308 0.329 0.77 0.318 0.327 0.9 0.348 0.383137305699482 0.789313677396158 1.4214 0.9977 3069403 PK04_102075 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCn4cc(CCO)nn4)C(=O)N(CC=C)c5ccc(cc53)N6CCC6=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 D14 compound treatment -0.231 -0.21 -0.49 -0.083 -0.0741 -0.2 -0.425 -0.389862694300518 -0.803168870115934 -0.8663 -0.8981 3188365 PK04_102076 CSc1ccc(NC(=O)O[C@@H]([C@@H](C)C=C)c2ccc(O)c3ccccc23)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 D15 mock treatment -0.1 -0.0789 -0.19 0.179 0.188 0.52 0.231 0.266137305699482 0.548278155974534 0.5076 0.6543 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 D16 mock treatment 0.069 0.0901 0.21 -0.182 -0.173 -0.48 -0.133 -0.0978626943005181 -0.201610132892737 -0.2685 -0.481 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 D17 compound treatment 0.242 0.263 0.62 0.485 0.494 1.36 0.044 0.0791373056994819 0.163033348232282 1.2351 0.8231 3188366 PK04_102077 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CC(=O)N4CCC[C@H]4CO)C(=O)N(Cc5ccc(cc5)N6CCC6=O)c7ccccc73 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 D18 compound treatment -0.222 -0.201 -0.47 -0.25 -0.241 -0.66 -0.3 -0.264862694300518 -0.545652287400524 -0.9703 -0.9904 3069404 PK04_102078 C[C@@H](C=C)[C@@H](O)c1ccc(OCCO)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 D19 compound treatment -0.2 -0.179 -0.42 0.042 0.0509 0.14 0.114 0.149137305699482 0.307242634552911 0.0152 0.0283 3188367 PK04_102079 COc1ccc(cc1)C(=O)Nc2cccc(CN3C(=O)[C@]4(O[C@H](CC(=O)N5CCC[C@H]5CO)[C@H]([C@@H]4C)[Si](C)(C)c6ccc(OC)cc6)c7ccccc37)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 D20 compound treatment 0.074 0.0951 0.22 -0.187 -0.178 -0.49 -0.3 -0.264862694300518 -0.545652287400524 -0.4683 -0.6112 3069405 PK04_102080 COc1ccc(NC(=O)O[C@H]([C@H](C)C=C)c2ccc(O)c3ccccc23)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 D21 compound treatment 0.0 0.0211 0.05 0.361 0.37 1.02 0.038 0.0731373056994819 0.150672552261942 0.7026 0.6829 3188368 PK04_102081 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CC(=O)N4Cc5ccccc5C[C@H]4CO)C(=O)N(Cc6ccc(cc6)N7CCOC7=O)c8ccccc83 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 D22 compound treatment 0.048 0.0691 0.16 -0.098 -0.0891 -0.24 -0.187 -0.151862694300518 -0.312857296625794 -0.228 -0.5313 3069440 PK04_102082 COc1ccc(NC(=O)O[C@@H]([C@@H](C)C=C)c2ccc(OCCO)cc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 D23 compound treatment 0.111 0.132 0.31 -0.326 -0.317 -0.87 -0.115 -0.0798626943005181 -0.164527744981719 -0.4185 -0.4455 3188485 PK04_102083 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CC(=O)N4Cc5ccccc5C[C@H]4CO)C(=O)N(Cc6cccc(c6)N7CCOC7=O)c8ccccc83 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 D24 compound treatment -0.3 -0.279 -0.66 -0.033 -0.0241 -0.07 -0.2 -0.164862694300518 -0.339639021228197 -0.613 -0.8265 3069441 PK04_102084 O[C@H](CC=C)c1ccc(O)c(F)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 E01 mock treatment -0.349 -0.328 -0.77 -0.471 -0.462 -1.27 -0.486 -0.450862694300518 -0.928836962481053 -1.7146 -0.9786 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 E02 mock treatment 0.079 0.1 0.24 0.063 0.0719 0.2 -0.36 -0.324862694300518 -0.669260247103921 -0.1363 -0.185 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 E03 compound treatment 0.069 0.0901 0.21 0.0 0.00894 0.02 -0.067 -0.0318626943005181 -0.0656413772190014 0.0987 0.442 3069442 PK04_102085 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCn4cc(nn4)[C@H](O)c5ccccc5)C(=O)N(c6ccccc63)c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 E04 compound treatment 0.2 0.221 0.52 0.057 0.0659 0.18 -0.238 -0.202862694300518 -0.417924062373681 0.1636 0.2367 3188486 PK04_102086 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(CC=C)c4ccc(cc43)N5CCCCC5=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 E05 compound treatment 0.167 0.188 0.44 0.696 0.705 1.94 1.056 1.09113730569948 2.18910901201015 2.6377 0.8922 3188487 PK04_102087 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CC(=O)N4Cc5ccccc5C[C@H]4CO)C(=O)N(c6ccccc63)c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 E06 compound treatment -0.238 -0.217 -0.51 -0.042 -0.0331 -0.09 -0.224 -0.188862694300518 -0.389082205109555 -0.5716 -0.8821 3069443 PK04_102088 COc1ccc(cc1)C(=O)Nc2ccc3N(CC=C)C(=O)[C@@]4(O[C@@H](CCn5cc(nn5)[C@H](O)c6ccccc6)[C@@H]([C@H]4C)[Si](C)(C)c7ccc(OC)cc7)c3c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 E07 compound treatment 0.118 0.139 0.33 -0.053 -0.0441 -0.12 -0.306 -0.270862694300518 -0.558013083370864 -0.2031 -0.3086 3188488 PK04_102089 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCn4cc(CCO)nn4)C(=O)N(c5ccccc53)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 E08 compound treatment 0.435 0.456 1.07 -0.115 -0.106 -0.29 -0.108 -0.0728626943005181 -0.150106816349656 0.3646 0.325 3188489 PK04_102090 COc1ccc(cc1)C(=O)Nc2cccc(CN3C(=O)[C@]4(O[C@H](CCn5cc(CCO)nn5)[C@H]([C@@H]4C)[Si](C)(C)c6ccc(OC)cc6)c7ccccc37)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 E09 mock treatment 0.087 0.108 0.25 0.095 0.104 0.29 0.72 0.755137305699482 1.55568302755722 1.2099 0.7553 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 E10 mock treatment 0.214 0.235 0.55 -0.241 -0.232 -0.64 0.1 0.135137305699482 0.278400777288785 0.1119 0.1259 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 E11 compound treatment 0.143 0.164 0.39 0.227 0.236 0.65 -0.077 -0.0418626943005181 -0.0862427038362341 0.5474 0.7208 3069444 PK04_102091 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CC(=O)N(CCO)Cc4ccccc4)C(=O)N(C)c5ccccc53 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 E12 compound treatment -0.087 -0.0659 -0.15 0.045 0.0539 0.15 0.194 0.229137305699482 0.472053247490773 0.2686 0.5181 3188490 PK04_102092 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(Cc4ccc(cc4)N(C=O)c5ccccc5)c6ccccc63 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 E13 compound treatment -0.04 -0.0189 -0.04 -0.111 -0.102 -0.28 -0.098 -0.0628626943005181 -0.129505489732423 -0.2623 -0.8406 3069445 PK04_102093 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CC(=O)N(CCO)Cc4ccccc4)C(=O)N(C)c5c3cc(C)cc5Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 E14 compound treatment -0.203 -0.182 -0.43 0.167 0.176 0.48 0.077 0.112137305699482 0.23101772606915 0.1655 0.2413 3188491 PK04_102094 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N(Cc4ccc(cc4)N(C=O)c5ccccc5)c6ccccc63 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 E15 compound treatment -0.348 -0.327 -0.77 0.188 0.197 0.54 0.696 0.731137305699482 1.50623984367586 0.7381 0.4157 3188492 PK04_102095 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CC(=O)N4Cc5ccccc5C[C@H]4CO)C(=O)N(C)c6c3cc(C)cc6Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 E16 compound treatment -0.118 -0.0969 -0.23 0.061 0.0699 0.19 0.103 0.138137305699482 0.284581175273955 0.1437 0.3486 3069446 PK04_102096 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCn4cc(nn4)[C@H](O)c5ccccc5)C(=O)N(Cc6cccc(c6)N7C(=O)c8cccc9cccc7c89)c%10ccccc%103 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 E17 mock treatment -0.105 -0.0839 -0.2 -0.095 -0.0861 -0.24 0.302 0.337137305699482 0.694547574956887 0.1505 0.1981 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 E18 mock treatment -0.25 -0.229 -0.54 0.5 0.509 1.4 -0.178 -0.142862694300518 -0.294316102670285 0.3266 0.2139 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 E19 compound treatment 0.412 0.433 1.02 0.095 0.104 0.29 -0.2 -0.164862694300518 -0.339639021228197 0.5571 0.5013 3188493 PK04_102097 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(Cc4cccc(c4)N5CCCCC5=O)c6ccccc63 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 E20 compound treatment 0.438 0.459 1.08 -0.091 -0.0821 -0.23 -0.167 -0.131862694300518 -0.271654643391329 0.3366 0.2962 3188494 PK04_102098 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCn4cc(nn4)[C@H](O)c5ccccc5)C(=O)N(Cc6ccc(cc6)N7CCOC7=O)c8ccccc83 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 E21 compound treatment 0.167 0.188 0.44 0.0 0.00894 0.02 0.0 0.0351373056994819 0.072387511116458 0.3115 0.6936 3069448 PK04_102099 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N(Cc4ccc(cc4)N5CCOC5=O)c6ccccc63 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 E22 compound treatment -0.067 -0.0459 -0.11 -0.367 -0.358 -0.98 0.148 0.183137305699482 0.377287145051503 -0.4125 -0.3895 3188495 PK04_102100 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N(CC=C)c4ccc(cc43)N5CCOC5=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 E23 compound treatment 0.071 0.0921 0.22 0.01 0.0189 0.05 -0.03 0.0051373056994819 0.0105835312647598 0.1613 0.7228 3069450 PK04_102101 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(Cc4ccc(cc4)N5CCOC5=O)c6ccccc63 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 E24 compound treatment -0.258 -0.237 -0.56 0.05 0.0589 0.16 0.667 0.702137305699482 1.44649599648588 0.6069 0.3894 3188496 PK04_102102 COc1ccc(cc1)C(=O)Nc2ccc3N(CC=C)C(=O)[C@]4(O[C@H](CCn5cc(CCO)nn5)[C@H]([C@@H]4C)[Si](C)(C)c6ccc(OC)cc6)c3c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 F01 mock treatment -0.316 -0.295 -0.69 -0.25 -0.241 -0.66 -0.158 -0.122862694300518 -0.253113449435819 -0.9291 -0.9366 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 F02 mock treatment -0.304 -0.283 -0.67 -0.125 -0.116 -0.32 -0.406 -0.370862694300518 -0.764026349543191 -1.0094 -0.9503 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 F03 compound treatment 0.15 0.171 0.4 -0.118 -0.109 -0.3 -0.416 -0.380862694300518 -0.784627676160424 -0.3936 -0.4226 3188497 PK04_102103 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCn4cc(nn4)[C@H](O)c5ccccc5)C(=O)N(CC=C)c6ccc(cc63)N7CCC7=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 F04 compound treatment -0.389 -0.368 -0.87 -0.212 -0.203 -0.56 -0.698 -0.662862694300518 -1.36558508676639 -1.6102 -0.9415 3069264 PK04_102104 C[C@H](C=C)[C@@H](O)c1ccc(O)c2ccccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 F05 compound treatment 0.2 0.221 0.52 -0.13 -0.121 -0.33 0.025 0.0601373056994819 0.12389082765954 0.1798 0.2855 3069265 PK04_102105 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CC(=O)N4CCC[C@H]4CO)C(=O)N(Cc5ccc(cc5)N6CCOC6=O)c7ccccc73 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 F06 compound treatment -0.154 -0.133 -0.31 -0.13 -0.121 -0.33 -0.304 -0.268862694300518 -0.553892818047417 -0.6923 -0.9646 3188498 PK04_102106 CSc1ccc(NC(=O)O[C@H]([C@@H](C)C=C)c2ccc(O)c3ccccc23)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 F07 compound treatment -0.077 -0.0559 -0.13 0.577 0.586 1.61 0.036 0.0711373056994819 0.146552286938496 0.9383 0.5785 3188499 PK04_102107 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(Cc4ccc(cc4)N5CCC5=O)c6ccccc63 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 F08 compound treatment -0.4 -0.379 -0.89 -0.394 -0.385 -1.06 -0.521 -0.485862694300518 -1.00094160564137 -1.7033 -0.9975 3069441 PK04_102108 O[C@H](CC=C)c1ccc(O)c(F)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 F09 mock treatment 0.118 0.139 0.33 -0.5 -0.491 -1.35 -0.528 -0.492862694300518 -1.01536253427343 -1.1763 -0.6839 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 F10 mock treatment -0.375 -0.354 -0.83 -0.167 -0.158 -0.43 -0.125 -0.0898626943005181 -0.185129071598951 -0.8383 -0.8759 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 F11 compound treatment 0.063 0.0841 0.2 0.231 0.24 0.66 0.0 0.0351373056994819 0.072387511116458 0.5367 0.7754 3188500 PK04_102109 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CC(=O)N(CCO)Cc4ccccc4)C(=O)N(Cc5ccc(cc5)N6C(=O)c7cccc8cccc6c78)c9ccccc93 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 F12 compound treatment -0.4 -0.379 -0.89 0.848 0.857 2.35 -0.211 -0.175862694300518 -0.362300480507153 0.6357 0.2499 3069270 PK04_102110 CO[C@@H](C=C)[C@@H](O)c1ccc(OCCO)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 F13 compound treatment 0.16 0.181 0.43 0.133 0.142 0.39 0.026 0.0611373056994819 0.125950960321263 0.5439 0.92 3188501 PK04_102111 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCn4cc(CCO)nn4)C(=O)N(C)c5c3cc(C)cc5Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 F14 compound treatment -0.024 -0.00288 -0.01 0.118 0.127 0.35 -0.2 -0.164862694300518 -0.339639021228197 0.0014 0.0028 3188502 PK04_102112 CSc1ccc(NC(=O)O[C@H]([C@@H](C)C=C)c2ccc(OCCO)cc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 F15 compound treatment 0.125 0.146 0.34 -0.056 -0.0471 -0.13 -0.236 -0.200862694300518 -0.413803797050235 -0.1151 -0.208 3188623 PK04_102113 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CC(=O)N4CCC[C@H]4CO)C(=O)N(Cc5cccc(c5)N6C(=O)c7cccc8cccc6c78)c9ccccc93 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 F16 compound treatment 1.115 1.14 2.53 0.257 0.266 0.73 0.378 0.413137305699482 0.851117657247856 2.3758 0.8576 3069312 PK04_102114 CO[C@H](C=C)[C@H](OC(=O)Nc1ccc(SC)cc1)c2ccc(O)c(F)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 F17 mock treatment -0.148 -0.127 -0.3 0.043 0.0519 0.14 0.0 0.0351373056994819 0.072387511116458 -0.0481 -0.1421 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 F18 mock treatment -0.357 -0.336 -0.79 -0.36 -0.351 -0.96 -0.341 -0.305862694300518 -0.630117726531179 -1.3769 -0.9856 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 F19 compound treatment 0.077 0.0981 0.23 0.0 0.00894 0.02 0.037 0.0721373056994819 0.148612419600219 0.2333 0.8463 3188624 PK04_102115 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CC(=O)N4Cc5ccccc5C[C@H]4CO)C(=O)N(Cc6cccc(c6)N7CCC7=O)c8ccccc83 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 F20 compound treatment -0.4 -0.379 -0.89 -0.433 -0.424 -1.17 -0.5 -0.464862694300518 -0.957678819745179 -1.7402 -0.9933 3069314 PK04_102116 CO[C@H](C=C)[C@H](O)c1ccc(O)c(F)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 F21 compound treatment 0.059 0.0801 0.19 0.19 0.199 0.55 -0.147 -0.111862694300518 -0.230451990156863 0.2914 0.4681 3069316 PK04_102117 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCn4cc(nn4)[C@H](O)c5ccccc5)C(=O)N(CC=C)c6ccc(cc63)N7CCC7=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 F22 compound treatment -0.305 -0.284 -0.67 -0.125 -0.116 -0.32 -0.25 -0.214862694300518 -0.442645654314361 -0.8252 -0.957 3188625 PK04_102118 O[C@@H](CC=C)c1ccc(O)c2ccccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 F23 compound treatment -0.062 -0.0409 -0.1 -0.143 -0.134 -0.37 0.056 0.0911373056994819 0.187754940172961 -0.1598 -0.3764 3188626 PK04_102119 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CC(=O)N(CCO)Cc4ccccc4)C(=O)N(Cc5ccc(cc5)N6CCOC6=O)c7ccccc73 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 F24 compound treatment 0.091 0.112 0.26 -0.083 -0.0741 -0.2 0.4 0.435137305699482 0.896440575805768 0.5524 0.5776 3069318 PK04_102120 CO[C@@H](C=C)[C@@H](OC(=O)Nc1ccc(OC)cc1)c2ccc(OC)c(O)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 G01 compound treatment 0.143 0.164 0.39 -0.3 -0.291 -0.8 0.0 0.0351373056994819 0.072387511116458 -0.197 -0.2211 3069320 PK04_102121 COc1ccc(cc1)[Si](C)(C)[C@H](CCn2cc(CCO)nn2)/C=C/C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 G02 compound treatment 0.45 0.471 1.11 0.125 0.134 0.37 1.713 1.74813730569948 2.69110892980527 2.4061 0.8202 3188627 PK04_102122 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCn4cc(CCO)nn4)C(=O)N(CC=C)c5ccc(cc53)N6CCOC6=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 G03 mock treatment 0.0 0.0211 0.05 -0.165 -0.156 -0.43 -0.067 -0.0318626943005181 -0.0656413772190014 -0.2568 -0.5881 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 G04 mock treatment -0.28 -0.259 -0.61 -0.32 -0.311 -0.85 -0.514 -0.478862694300518 -0.986520677009305 -1.4146 -0.9821 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 G05 compound treatment 0.233 0.254 0.6 0.15 0.159 0.44 -0.327 -0.291862694300518 -0.601275869267053 0.2501 0.2623 3069321 PK04_102123 COc1ccc(cc1)[Si](C)(C)[C@H](CC(=O)N2Cc3ccccc3C[C@H]2CO)/C=C/C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 G06 compound treatment 0.0 0.0211 0.05 0.292 0.301 0.83 2.6 2.63513730569948 3.09991691822963 2.2958 0.7155 3188628 PK04_102124 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCn4cc(CCO)nn4)C(=O)N(CC=C)c5ccc(cc53)N6C(=O)c7cccc8cccc6c78 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 G07 compound treatment -0.5 -0.479 -1.13 -0.241 -0.232 -0.64 -0.5 -0.464862694300518 -0.957678819745179 -1.5715 -0.9759 3069362 PK04_102125 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(C)c4ccccc43 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 G08 compound treatment 0.111 0.132 0.31 0.69 0.699 1.92 0.0 0.0351373056994819 0.072387511116458 1.33 0.6832 3188629 PK04_102126 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N(Cc4ccccc4)c5ccc(cc53)N6CCOC6=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 G09 compound treatment -0.062 -0.0409 -0.1 0.036 0.0449 0.12 0.0 0.0351373056994819 0.072387511116458 0.0576 0.3338 3188630 PK04_102127 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(CC=C)c4ccc(I)cc43 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 G10 compound treatment 0.2 0.221 0.52 0.037 0.0459 0.13 0.2 0.235137305699482 0.484414043461113 0.6529 0.9044 3188631 PK04_102128 COc1ccc(cc1)C(=O)Nc2cccc(CN3C(=O)[C@@]4(O[C@@H](CCn5cc(nn5)[C@H](O)c6ccccc6)[C@@H]([C@H]4C)[Si](C)(C)c7ccc(OC)cc7)c8ccccc38)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 G11 compound treatment 0.267 0.288 0.68 -0.119 -0.11 -0.3 -0.389 -0.353862694300518 -0.729004094293896 -0.2042 -0.1963 3069365 PK04_102129 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(C)c4c3cc(C)cc4Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 G12 compound treatment 0.286 0.307 0.72 -0.094 -0.0851 -0.23 -0.045 -0.0098626943005181 -0.0203184586610893 0.2705 0.356 3188632 PK04_102130 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCn4cc(nn4)[C@H](O)c5ccccc5)C(=O)N(Cc6cccc(c6)N7C(=O)c8cccc9cccc7c89)c%10ccccc%103 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 G13 compound treatment -0.103 -0.0819 -0.19 0.0 0.00894 0.02 0.057 0.0921373056994819 0.189815072834685 0.0126 0.0463 3069368 PK04_102131 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(CC=C)c4ccccc43 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 G14 compound treatment 0.55 0.571 1.34 0.219 0.228 0.63 0.484 0.519137305699482 1.06949171939052 1.7548 0.96 3069370 PK04_102132 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N(Cc4cccc(NC(=O)C)c4)c5ccccc53 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 G15 compound treatment -0.1 -0.0789 -0.19 0.08 0.0889 0.24 -0.028 0.0071373056994819 0.0147037965882063 0.0425 0.1382 3188633 PK04_102133 COc1ccc(cc1)[Si](C)(C)[C@@H](CC(=O)N2Cc3ccccc3C[C@H]2CO)/C=C/C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 G16 compound treatment -0.103 -0.0819 -0.19 -0.371 -0.362 -0.99 0.077 0.112137305699482 0.23101772606915 -0.5522 -0.5313 3188634 PK04_102134 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N(Cc4ccc(cc4)N5C(=O)COc6ccccc56)c7ccccc73 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 G17 compound treatment 0.033 0.0541 0.13 0.789 0.798 2.19 0.194 0.229137305699482 0.472053247490773 1.6119 0.7176 3188635 PK04_102135 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(Cc4cccc(NC(=O)[C@H](C)O)c4)c5ccccc53 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 G18 compound treatment 0.577 0.598 1.41 0.5 0.509 1.4 0.565 0.600137305699482 1.23636246499011 2.3336 0.9983 3069408 PK04_102136 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCn4cc(CCO)nn4)C(=O)N(CC=C)c5ccc(cc53)N6CCOC6=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 G19 mock treatment 0.125 0.146 0.34 0.172 0.181 0.5 -0.687 -0.651862694300518 -1.34292362748743 -0.2898 -0.1968 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 G20 mock treatment 0.474 0.495 1.16 -0.132 -0.123 -0.34 -0.15 -0.114862694300518 -0.236632388142033 0.3406 0.2757 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 G21 compound treatment 0.188 0.209 0.49 -0.143 -0.134 -0.37 0.421 0.456137305699482 0.939703361701956 0.6139 0.5467 3188636 PK04_102137 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(CC=C)c4ccc(cc43)N(C=O)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 G22 compound treatment 0.333 0.354 0.83 -0.065 -0.0561 -0.15 0.381 0.416137305699482 0.857298055233026 0.887 0.7359 3188637 PK04_102138 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCn4cc(CCO)nn4)C(=O)N(Cc5cccc(c5)N6CCOC6=O)c7ccccc73 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 G23 compound treatment 0.067 0.0881 0.21 -0.1 -0.0911 -0.25 -0.115 -0.0798626943005181 -0.164527744981719 -0.1198 -0.3288 3069412 PK04_102139 COc1ccc(cc1)C(=O)Nc2ccc3N(CC=C)C(=O)[C@@]4(O[C@@H](CCn5cc(CCO)nn5)[C@@H]([C@H]4C)[Si](C)(C)c6ccc(OC)cc6)c3c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 G24 compound treatment 0.136 0.157 0.37 0.323 0.332 0.91 0.333 0.368137305699482 0.758411687470308 1.1779 0.948 3188638 PK04_102140 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N(Cc4ccc(cc4)N5CCCCC5=O)c6ccccc63 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 H01 compound treatment -0.208 -0.187 -0.44 0.333 0.342 0.94 0.522 0.557137305699482 1.14777676053601 0.9513 0.6149 3188639 PK04_102141 COc1ccc(cc1)C(=O)Nc2ccc(CN3C(=O)[C@@]4(O[C@@H](CC(=O)N(CCO)Cc5ccccc5)[C@@H]([C@H]4C)[Si](C)(C)c6ccc(OC)cc6)c7ccccc37)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 H02 compound treatment -0.458 -0.437 -1.03 -0.072 -0.0631 -0.17 0.208 0.243137305699482 0.500895104754899 -0.4042 -0.3496 3069414 PK04_102142 CSc1ccc(NC(=O)O[C@H]([C@H](C)C=C)c2ccc(OCCO)cc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 H03 mock treatment -0.517 -0.496 -1.17 -0.531 -0.522 -1.43 -0.75 -0.714862694300518 -1.472711985176 -2.352 -0.995 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 H04 mock treatment 0.0 0.0211 0.05 -0.39 -0.381 -1.05 -0.047 -0.0118626943005181 -0.0244387239845359 -0.5899 -0.5626 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 H05 compound treatment 0.382 0.403 0.95 0.118 0.127 0.35 0.698 0.733137305699482 1.5103601089993 1.6209 0.892 3188755 PK04_102143 COc1ccc(cc1)C(=O)Nc2ccc(CN3C(=O)[C@@]4(O[C@@H](CC(=O)N5Cc6ccccc6C[C@H]5CO)[C@@H]([C@H]4C)[Si](C)(C)c7ccc(OC)cc7)c8ccccc38)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 H06 compound treatment -0.375 -0.354 -0.83 -0.372 -0.363 -1.0 -0.489 -0.453862694300518 -0.935017360466223 -1.5964 -0.9973 3188362 PK04_102144 C[C@H](C=C)[C@H](O)c1ccc(O)c2ccccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 H07 compound treatment 0.208 0.229 0.54 -0.148 -0.139 -0.38 -0.225 -0.189862694300518 -0.391142337771279 -0.1352 -0.1761 3188756 PK04_102145 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CC(=O)N4Cc5ccccc5C[C@H]4CO)C(=O)N(Cc6cccc(c6)N7CCCCC7=O)c8ccccc83 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 H08 compound treatment -0.455 -0.434 -1.02 -0.405 -0.396 -1.09 -0.515 -0.479862694300518 -0.988580809671028 -1.7884 -0.9992 3069452 PK04_102146 CSc1ccc(NC(=O)O[C@@H](CC=C)c2ccc(O)c(F)c2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 H09 compound treatment 0.0 0.0211 0.05 0.188 0.197 0.54 0.161 0.196137305699482 0.404068869653905 0.5744 0.8482 3188757 PK04_102147 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CC(=O)N4Cc5ccccc5C[C@H]4CO)C(=O)N(Cc6ccc(cc6)N7CCOC7=O)c8ccccc83 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 H10 compound treatment -0.333 -0.312 -0.73 -0.106 -0.0971 -0.27 0.286 0.321137305699482 0.661585452369314 -0.1956 -0.1912 3069454 PK04_102148 COc1ccc(NC(=O)O[C@@H]([C@@H](C)C=C)c2ccc(O)c3ccccc23)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 H11 compound treatment 0.111 0.132 0.31 0.69 0.699 1.92 -0.143 -0.107862694300518 -0.22221145950997 1.16 0.5924 3188758 PK04_102149 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCn4cc(CCO)nn4)C(=O)N(Cc5cccc(c5)N6CCOC6=O)c7ccccc73 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 H12 compound treatment 0.389 0.41 0.96 0.061 0.0699 0.19 0.2 0.235137305699482 0.484414043461113 0.9477 0.8642 3069456 PK04_102150 COc1ccc(NC(=O)O[C@H](CC=C)c2ccc(O)c(F)c2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 H13 compound treatment -0.087 -0.0659 -0.15 14.96 15.0 5.7 0.103 0.138137305699482 0.284581175273955 3.3671 0.5895 3188759 PK04_102151 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CC(=O)N4CCC[C@H]4CO)C(=O)N(Cc5cccc(c5)N6C(=O)COc7ccccc67)c8ccccc83 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 H14 compound treatment 0.348 0.369 0.87 0.094 0.103 0.28 -0.156 -0.120862694300518 -0.248993184112373 0.5209 0.5503 3069458 PK04_102152 CSc1ccc(NC(=O)O[C@@H](CC=C)c2ccc(O)c3ccccc23)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 H15 compound treatment 0.261 0.282 0.66 0.625 0.634 1.74 -0.268 -0.232862694300518 -0.47972804222538 1.1119 0.5777 3188760 PK04_102153 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCn4cc(CCO)nn4)C(=O)N(CC=C)c5ccc(cc53)N6CCC6=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 H16 compound treatment -0.042 -0.0209 -0.05 -0.179 -0.17 -0.47 -0.404 -0.368862694300518 -0.759906084219745 -0.7369 -0.8248 3069460 PK04_102154 COc1ccc(NC(=O)O[C@H](CC=C)c2ccc(OCCO)cc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 H17 compound treatment 0.8 0.821 1.93 0.139 0.148 0.41 -0.208 -0.172862694300518 -0.356120082521983 1.1443 0.5705 3188761 PK04_102155 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N(Cc4ccccc4)c5ccc(cc53)N6CCC6=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 H18 compound treatment -0.333 -0.312 -0.73 0.019 0.0279 0.08 0.021 0.0561373056994819 0.115650297012647 -0.3125 -0.4185 3069461 PK04_102156 COc1ccc(NC(=O)O[C@H](CC=C)c2ccc(O)c3ccccc23)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 H19 mock treatment -0.192 -0.171 -0.4 0.071 0.0799 0.22 -0.22 -0.184862694300518 -0.380841674462662 -0.3251 -0.5458 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 H20 mock treatment -0.364 -0.343 -0.81 0.071 0.0799 0.22 -0.5 -0.464862694300518 -0.957678819745179 -0.8918 -0.7015 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 H21 compound treatment 0.222 0.243 0.57 -0.031 -0.0221 -0.06 0.114 0.149137305699482 0.307242634552911 0.4726 0.7248 3188762 PK04_102157 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CC(=O)N4CCC[C@H]4CO)C(=O)N(Cc5cccc(c5)N6CCCCC6=O)c7ccccc73 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 H22 compound treatment -0.167 -0.146 -0.34 0.028 0.0369 0.1 -0.125 -0.0898626943005181 -0.185129071598951 -0.2464 -0.6116 3069504 PK04_102158 O[C@H](CC=C)c1ccc(O)c2ccccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 H23 compound treatment -0.105 -0.0839 -0.2 -0.106 -0.0971 -0.27 0.143 0.178137305699482 0.366986481742886 -0.056 -0.1132 3188763 PK04_102159 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CC(=O)N(CCO)Cc4ccccc4)C(=O)N(Cc5ccc(cc5)N6CCC6=O)c7ccccc73 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 H24 compound treatment 0.0 0.0211 0.05 0.033 0.0419 0.12 -0.125 -0.0898626943005181 -0.185129071598951 -0.0117 -0.0521 3069401 PK04_102160 CO[C@H](C=C)[C@H](O)c1ccc(OC)c(O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 I01 compound treatment 0.065 0.0861 0.2 -0.105 -0.0961 -0.26 -0.192 -0.156862694300518 -0.323157959934411 -0.222 -0.4786 3069507 PK04_102161 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CC(=O)N(CCO)Cc4ccccc4)C(=O)N(C)c5ccccc53 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 I02 compound treatment -0.423 -0.402 -0.95 0.188 0.197 0.54 0.0 0.0351373056994819 0.072387511116458 -0.1916 -0.1755 3188764 PK04_102162 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(Cc4ccccc4)c5ccc(cc53)N6C(=O)c7ccccc7Oc8ccccc68 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 I03 compound treatment 0.219 0.24 0.56 -0.294 -0.285 -0.78 0.036 0.0711373056994819 0.146552286938496 -0.0415 -0.0425 3188765 PK04_102163 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCn4cc(CCO)nn4)C(=O)N(C)c5ccccc53 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 I04 compound treatment -0.34 -0.319 -0.75 -0.028 -0.0191 -0.05 -0.031 0.0041373056994819 0.00852339860303651 -0.4584 -0.6096 3069594 PK04_102164 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(Cc4cccc(NC(=O)C)c4)c5ccccc53 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 I05 mock treatment -0.105 -0.0839 -0.2 -0.048 -0.0391 -0.11 -0.239 -0.203862694300518 -0.419984195035405 -0.4184 -0.8784 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 I06 mock treatment -0.317 -0.296 -0.7 -0.238 -0.229 -0.63 -0.055 -0.0198626943005181 -0.0409197852783221 -0.7889 -0.8398 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 I07 compound treatment -0.211 -0.19 -0.45 -0.143 -0.134 -0.37 -0.143 -0.107862694300518 -0.22221145950997 -0.5989 -0.9657 3188766 PK04_102165 COc1ccc(cc1)[Si](C)(C)[C@@H](CCn2cc(nn2)[C@H](O)c3ccccc3)/C=C/C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 I08 compound treatment 0.471 0.492 1.16 0.05 0.0589 0.16 0.022 0.0571373056994819 0.11771042967437 0.8299 0.7063 3188767 PK04_102166 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCn4cc(nn4)[C@H](O)c5ccccc5)C(=O)N(Cc6cccc(c6)N7CCOC7=O)c8ccccc83 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 I09 compound treatment -0.05 -0.0289 -0.07 0.091 0.0999 0.27 0.579 0.614137305699482 1.26520432225423 0.8498 0.6555 3069598 PK04_102167 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CC(=O)N4CCC[C@H]4CO)C(=O)N(C)c5ccccc53 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 I10 compound treatment 0.133 0.154 0.36 -0.107 -0.0981 -0.27 0.192 0.227137305699482 0.467932982167327 0.3239 0.4981 3188768 PK04_102168 COc1ccc(cc1)C(=O)Nc2ccc(CN3C(=O)[C@@]4(O[C@@H](CCn5cc(CCO)nn5)[C@@H]([C@H]4C)[Si](C)(C)c6ccc(OC)cc6)c7ccccc37)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 I11 compound treatment 0.0 0.0211 0.05 -0.019 -0.0101 -0.03 -0.12 -0.0848626943005181 -0.174828408290335 -0.0882 -0.4798 3188769 PK04_102169 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N(CC=C)c4ccc(I)cc43 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 I12 compound treatment -0.05 -0.0289 -0.07 0.19 0.199 0.55 0.286 0.321137305699482 0.661585452369314 0.6583 0.7647 3069636 PK04_102170 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(Cc4cccc(c4)N5CCOC5=O)c6ccccc63 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 I13 compound treatment -0.265 -0.244 -0.57 0.063 0.0719 0.2 0.519 0.554137305699482 1.14159636255084 0.442 0.3419 3188770 PK04_102171 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CC(=O)N(CCO)Cc4ccccc4)C(=O)N(c5ccccc53)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 I14 compound treatment -0.138 -0.117 -0.27 0.118 0.127 0.35 0.2 0.235137305699482 0.484414043461113 0.3223 0.4904 3188771 PK04_102172 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(Cc4ccc(cc4)N5C(=O)c6ccccc6Oc7ccccc57)c8ccccc83 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 I15 compound treatment 0.484 0.505 1.19 0.294 0.303 0.83 0.051 0.0861373056994819 0.177454276864345 1.2691 0.8683 3069640 PK04_102173 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCn4cc(CCO)nn4)C(=O)N(C)c5ccccc53 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 I16 compound treatment -0.231 -0.21 -0.49 -0.091 -0.0821 -0.23 -0.385 -0.349862694300518 -0.720763563647003 -0.8314 -0.9214 3188888 PK04_102174 COc1ccc(cc1)C(=O)Nc2ccc3N(CC=C)C(=O)[C@]4(O[C@H](CCO)[C@H]([C@@H]4C)[Si](C)(C)c5ccc(OC)cc5)c3c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 I17 compound treatment 0.12 0.141 0.33 0.211 0.22 0.6 -0.157 -0.121862694300518 -0.251053316774096 0.3956 0.5392 3069645 PK04_102175 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(CC=C)c4ccc(NC(=O)C)cc43 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 I18 compound treatment -0.091 -0.0699 -0.16 0.2 0.209 0.57 -0.154 -0.118862694300518 -0.244872918788926 0.0952 0.1475 3188889 PK04_102176 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCn4cc(nn4)[C@H](O)c5ccccc5)C(=O)N(CC=C)c6ccc(cc63)N7C(=O)c8cccc9cccc7c89 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 I19 compound treatment 0.125 0.146 0.34 0.35 0.359 0.99 0.036 0.0711373056994819 0.146552286938496 0.8525 0.8083 3069647 PK04_102177 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(Cc4cccc(c4)N5C(=O)c6cccc7cccc5c67)c8ccccc83 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 I20 compound treatment -0.125 -0.104 -0.24 -0.083 -0.0741 -0.2 0.182 0.217137305699482 0.447331655550094 -3.0E-4 -6.0E-4 3188890 PK04_102178 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N(Cc4ccc(cc4)N5C(=O)c6ccccc6Oc7ccccc57)c8ccccc83 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 I21 mock treatment -0.25 -0.229 -0.54 -0.217 -0.208 -0.57 -0.476 -0.440862694300518 -0.908235635863821 -1.1653 -0.9705 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 I22 mock treatment 0.071 0.0921 0.22 -0.042 -0.0331 -0.09 -0.087 -0.0518626943005181 -0.106844030453467 0.011 0.0426 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 I23 compound treatment 0.0 0.0211 0.05 -0.045 -0.0361 -0.1 0.118 0.153137305699482 0.315483165199804 0.1536 0.4594 3188891 PK04_102179 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N(CC=C)c4ccc(cc43)N5C(=O)c6cccc7cccc5c67 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 I24 compound treatment 0.526 0.547 1.29 0.0 0.00894 0.02 0.286 0.321137305699482 0.661585452369314 1.1392 0.7871 3069706 PK04_102180 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N(CC=C)c4ccc(cc43)N(C=O)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 J01 compound treatment 0.04 0.0611 0.14 0.125 0.134 0.37 -0.184 -0.148862694300518 -0.306676898640624 0.1184 0.2368 3188892 PK04_102181 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CC(=O)N(CCO)Cc4ccccc4)C(=O)N(Cc5ccc(cc5)N6CCC6=O)c7ccccc73 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 J02 compound treatment -0.382 -0.361 -0.85 0.056 0.0649 0.18 -0.167 -0.131862694300518 -0.271654643391329 -0.544 -0.5984 3069707 PK04_102182 CSc1ccc(NC(=O)O[C@@H](CC=C)c2ccc(OCCO)cc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 J03 compound treatment 0.194 0.215 0.51 -0.056 -0.0471 -0.13 -0.22 -0.184862694300518 -0.380841674462662 -0.0024 -0.0036 3188893 PK04_102183 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CC(=O)N(CCO)Cc4ccccc4)C(=O)N(Cc5cccc(c5)N6CCCCC6=O)c7ccccc73 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 J04 compound treatment -0.16 -0.139 -0.33 0.341 0.35 0.96 0.673 0.708137305699482 1.45885679245622 1.2088 0.68 3069711 PK04_102184 CO[C@H](C=C)[C@H](OC(=O)Nc1ccc(OC)cc1)c2ccc(OC)c(O)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 J05 mock treatment -0.208 -0.187 -0.44 -0.045 -0.0361 -0.1 0.269 0.304137305699482 0.626563197120019 0.0507 0.0657 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 J06 mock treatment -0.143 -0.122 -0.29 0.04 0.0489 0.13 -0.6 -0.564862694300518 -1.16369208591751 -0.7598 -0.63 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 J07 compound treatment 0.0 0.0211 0.05 0.136 0.145 0.4 0.207 0.242137305699482 0.498834972093176 0.5466 0.8538 3188894 PK04_102185 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCn4cc(nn4)[C@H](O)c5ccccc5)C(=O)N(Cc6cccc(c6)N7CCC7=O)c8ccccc83 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 J08 compound treatment -0.071 -0.0499 -0.12 -0.208 -0.199 -0.55 -0.25 -0.214862694300518 -0.442645654314361 -0.6391 -0.8959 3069714 PK04_102186 COc1ccc(NC(=O)O[C@@H](CC=C)c2ccc(O)c3ccccc23)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 J09 compound treatment -0.056 -0.0349 -0.08 0.12 0.129 0.35 -0.125 -0.0898626943005181 -0.185129071598951 0.0503 0.1232 3188895 PK04_102187 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CC(=O)N4Cc5ccccc5C[C@H]4CO)C(=O)N(Cc6cccc(c6)N7CCC7=O)c8ccccc83 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 J10 compound treatment -0.643 -0.622 -1.46 -0.333 -0.324 -0.89 -0.812 -0.776862694300518 -1.60044021020284 -2.2827 -0.9738 3069716 PK04_102188 CO[C@@H](C=C)[C@@H](O)c1ccc(O)c(F)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 J11 compound treatment 0.188 0.209 0.49 0.0 0.00894 0.02 -0.056 -0.0208626943005181 -0.0429799179400454 0.2734 0.553 3188896 PK04_102189 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CC(=O)N(CCO)Cc4ccccc4)C(=O)N(Cc5ccc(cc5)N6CCOC6=O)c7ccccc73 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 J12 compound treatment -0.093 -0.0719 -0.17 -0.115 -0.106 -0.29 -0.667 -0.631862694300518 -1.30172097425297 -1.0174 -0.7567 3069744 PK04_102190 COc1ccc(NC(=O)O[C@H]([C@@H](C)C=C)c2ccc(O)c3ccccc23)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 J13 compound treatment -0.053 -0.0319 -0.08 0.0 0.00894 0.02 -0.24 -0.204862694300518 -0.422044327697128 -0.2728 -0.6353 3188897 PK04_102191 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CC(=O)N4Cc5ccccc5C[C@H]4CO)C(=O)N(Cc6cccc(c6)N7C(=O)c8cccc9cccc7c89)c%10ccccc%103 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 J14 compound treatment -0.235 -0.214 -0.5 0.125 0.134 0.37 -0.333 -0.297862694300518 -0.613636665237392 -0.4323 -0.4942 3069746 PK04_102192 OCCOc1ccc(cc1)[C@@H](O)CC=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 J15 compound treatment 0.778 0.799 1.88 0.167 0.176 0.48 0.05 0.0851373056994819 0.175394144202622 1.4657 0.7521 3069749 PK04_102193 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCn4cc(CCO)nn4)C(=O)N(Cc5cccc(c5)N6CCC6=O)c7ccccc73 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 J16 compound treatment 0.87 0.891 2.1 -0.159 -0.15 -0.41 0.732 0.767137305699482 1.58040461949789 1.8847 0.7092 3188898 PK04_102194 CO[C@H](C=C)[C@H](OC(=O)Nc1ccc(SC)cc1)c2ccc(OCCO)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 J17 compound treatment 0.9 0.921 2.17 0.333 0.342 0.94 0.615 0.650137305699482 1.33936909807627 2.5668 0.9454 3188899 PK04_102195 COc1ccc(cc1)C(=O)Nc2ccc(CN3C(=O)[C@]4(O[C@H](CC(=O)N5CCC[C@H]5CO)[C@H]([C@@H]4C)[Si](C)(C)c6ccc(OC)cc6)c7ccccc37)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 J18 compound treatment -0.044 -0.0229 -0.05 -0.222 -0.213 -0.59 -0.25 -0.214862694300518 -0.442645654314361 -0.6246 -0.8488 3069504 PK04_102196 O[C@H](CC=C)c1ccc(O)c2ccccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 J19 compound treatment 0.0 0.0211 0.05 -0.31 -0.301 -0.83 -0.077 -0.0418626943005181 -0.0862427038362341 -0.4987 -0.5986 3188900 PK04_102197 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CC(=O)N4Cc5ccccc5C[C@H]4CO)C(=O)N(Cc6ccc(cc6)N7C(=O)c8cccc9cccc7c89)c%10ccccc%103 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 J20 compound treatment -0.067 -0.0459 -0.11 0.0 0.00894 0.02 -0.5 -0.464862694300518 -0.957678819745179 -0.601 -0.6235 3069264 PK04_102198 C[C@H](C=C)[C@@H](O)c1ccc(O)c2ccccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 J21 mock treatment 0.0 0.0211 0.05 -0.2 -0.191 -0.52 -0.421 -0.385862694300518 -0.794928339469041 -0.7334 -0.7688 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 J22 mock treatment -0.4 -0.379 -0.89 -0.276 -0.267 -0.73 -0.611 -0.575862694300518 -1.18635354519646 -1.6232 -0.9806 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 J23 compound treatment -0.211 -0.19 -0.45 0.08 0.0889 0.24 0.222 0.257137305699482 0.529736962019025 0.189 0.2573 3069786 PK04_102199 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CC(=O)N4CCC[C@H]4CO)C(=O)N(Cc5ccc(cc5)N6CCC6=O)c7ccccc73 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 J24 compound treatment 0.381 0.402 0.95 0.438 0.447 1.23 0.667 0.702137305699482 1.44649599648588 2.0903 0.9859 3188901 PK04_102200 CSc1ccc(NC(=O)O[C@H](CC=C)c2ccc(OCCO)cc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 K01 compound treatment -0.105 -0.0839 -0.2 -0.036 -0.0271 -0.07 -0.214 -0.178862694300518 -0.368480878492323 -0.3696 -0.8705 3069787 PK04_102201 COc1ccc(cc1)[Si](C)(C)[C@@H](CCn2cc(CCO)nn2)/C=C/C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 K02 compound treatment 0.185 0.206 0.48 -0.03 -0.0211 -0.06 0.185 0.220137305699482 0.453512053535264 0.5084 0.7628 3188902 PK04_102202 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(Cc4ccccc4)c5ccc(NC(=O)[C@H](C)O)cc53 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 K03 compound treatment -0.333 -0.312 -0.73 0.024 0.0329 0.09 -0.216 -0.180862694300518 -0.372601143815769 -0.5865 -0.7084 3188903 PK04_102203 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCn4cc(nn4)[C@H](O)c5ccccc5)C(=O)N(C)c6ccccc63 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 K04 compound treatment 0.64 0.661 1.56 0.182 0.191 0.52 -0.267 -0.231862694300518 -0.477667909563656 0.9251 0.5411 3069790 PK04_102204 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N(Cc4ccccc4)c5ccc(cc53)N(C=O)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 K05 compound treatment 0.889 0.91 2.14 2.0 2.01 3.75 -0.244 -0.208862694300518 -0.430284858344021 3.1518 0.7265 3188904 PK04_102205 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CC(=O)N4CCC[C@H]4CO)C(=O)N(C)c5c3cc(C)cc5Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 K06 compound treatment 0.067 0.0881 0.21 -0.121 -0.112 -0.31 0.185 0.220137305699482 0.453512053535264 0.2037 0.3477 3189012 PK04_102206 COc1ccc(cc1)C(=O)Nc2ccc(CN3C(=O)[C@]4(O[C@H](CCO)[C@H]([C@@H]4C)[Si](C)(C)c5ccc(OC)cc5)c6ccccc36)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 K07 mock treatment 0.0 0.0211 0.05 -0.097 -0.0881 -0.24 -0.241 -0.205862694300518 -0.424104460358851 -0.3559 -0.7251 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 K08 mock treatment 0.053 0.0741 0.17 -0.071 -0.0621 -0.17 -0.417 -0.381862694300518 -0.786687808822148 -0.452 -0.5488 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 K09 compound treatment -0.25 -0.229 -0.54 0.133 0.142 0.39 -0.381 -0.345862694300518 -0.71252303300011 -0.4971 -0.51 3069821 PK04_102207 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCn4cc(nn4)[C@H](O)c5ccccc5)C(=O)N(CC=C)c6ccccc63 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 K10 compound treatment 0.125 0.146 0.34 0.161 0.17 0.47 0.0 0.0351373056994819 0.072387511116458 0.5098 0.8725 3189013 PK04_102208 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N(CC=C)c4ccc(NC(=O)C)cc43 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 K11 compound treatment -0.125 -0.104 -0.24 -0.238 -0.229 -0.63 -0.25 -0.214862694300518 -0.442645654314361 -0.76 -0.9414 3069825 PK04_102209 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N4c5c3cc(OC)cc5C(=CC4(C)C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 K12 compound treatment 0.0 0.0211 0.05 0.125 0.134 0.37 -0.077 -0.0418626943005181 -0.0862427038362341 0.1914 0.502 3189014 PK04_102210 COc1ccc(cc1)C(=O)Nc2ccc(CN3C(=O)[C@@]4(O[C@@H](CCO)[C@@H]([C@H]4C)[Si](C)(C)c5ccc(OC)cc5)c6ccccc36)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 K13 compound treatment -0.038 -0.0169 -0.04 0.211 0.22 0.6 -0.074 -0.0388626943005181 -0.0800623058510643 0.2798 0.4579 3189015 PK04_102211 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CC(=O)N4CCC[C@H]4CO)C(=O)N(C)c5c3cc(C)cc5Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 K14 compound treatment 0.036 0.0571 0.13 0.206 0.215 0.59 0.355 0.390137305699482 0.80373460602822 0.8826 0.877 3069831 PK04_102212 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N(Cc4cccc(c4)N5CCOC5=O)c6ccccc63 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 K15 mock treatment 0.905 0.926 2.18 -0.12 -0.111 -0.31 0.097 0.132137305699482 0.272220379303616 1.2388 0.5589 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 K16 mock treatment -0.143 -0.122 -0.29 0.469 0.478 1.31 -0.326 -0.290862694300518 -0.59921573660533 0.2467 0.1676 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 K17 compound treatment 0.44 0.461 1.08 0.065 0.0739 0.2 -0.149 -0.113862694300518 -0.23457225548031 0.6082 0.539 3189016 PK04_102213 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N(CC=C)c4ccc(cc43)N5C(=O)COc6ccccc56 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 K18 compound treatment 0.182 0.203 0.48 -0.1 -0.0911 -0.25 0.0 0.0351373056994819 0.072387511116458 0.1732 0.3183 3069867 PK04_102214 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N(Cc4ccccc4)c5ccc(NC(=O)C)cc53 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 K19 compound treatment 0.0 0.0211 0.05 -0.097 -0.0881 -0.24 -0.179 -0.143862694300518 -0.296376235332008 -0.2821 -0.7313 3189017 PK04_102215 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(Cc4ccccc4)c5ccc(cc53)N6C(=O)c7cccc8cccc6c78 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 K20 compound treatment -0.278 -0.257 -0.6 -0.075 -0.0661 -0.18 -0.192 -0.156862694300518 -0.323157959934411 -0.6403 -0.9032 3069873 PK04_102216 COc1ccc(cc1)C(=O)Nc2ccc3N(CC=C)C(=O)[C@@]4(O[C@@H](CCO)[C@@H]([C@H]4C)[Si](C)(C)c5ccc(OC)cc5)c3c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 K21 compound treatment 0.125 0.146 0.34 0.345 0.354 0.97 -0.075 -0.0398626943005181 -0.0821224385127876 0.7125 0.6886 3189018 PK04_102217 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(Cc4ccc(cc4)N5C(=O)c6cccc7cccc5c67)c8ccccc83 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 K22 compound treatment 0.0 0.0211 0.05 0.0 0.00894 0.02 0.19 0.225137305699482 0.46381271684388 0.3107 0.665 3189019 PK04_102218 COc1ccc(cc1)C(=O)Nc2ccc(CN3C(=O)[C@]4(O[C@H](CCn5cc(CCO)nn5)[C@H]([C@@H]4C)[Si](C)(C)c6ccc(OC)cc6)c7ccccc37)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 K23 mock treatment -0.2 -0.179 -0.42 0.0 0.00894 0.02 -0.375 -0.339862694300518 -0.70016223702977 -0.633 -0.7745 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 K24 mock treatment -0.158 -0.137 -0.32 -0.034 -0.0251 -0.07 -0.036 -8.62694300518101E-4 -0.00177726470557985 -0.2267 -0.6884 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 L01 compound treatment 0.182 0.203 0.48 1.864 1.87 3.65 -0.036 -8.62694300518101E-4 -0.00177726470557985 2.3835 0.6471 3069879 PK04_102219 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CC(=O)N4CCC[C@H]4CO)C(=O)N(Cc5cccc(c5)N6C(=O)c7cccc8cccc6c78)c9ccccc93 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 L02 compound treatment -0.826 -0.805 -1.89 -0.774 -0.765 -2.1 -0.676 -0.640862694300518 -1.32026216820848 -3.0691 -0.983 3189020 PK04_102220 C[C@@H](C=C)[C@H](O)c1ccc(OCCO)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 L03 compound treatment -0.36 -0.339 -0.8 -0.091 -0.0821 -0.23 0.308 0.343137305699482 0.706908370927226 -0.1823 -0.1674 3189021 PK04_102221 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CC(=O)N4Cc5ccccc5C[C@H]4CO)C(=O)N(Cc6ccc(cc6)N7C(=O)c8cccc9cccc7c89)c%10ccccc%103 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 L04 compound treatment -0.625 -0.604 -1.42 -0.455 -0.446 -1.23 -0.69 -0.654862694300518 -1.3491040254726 -2.3067 -0.9982 3069907 PK04_102222 C[C@H](C=C)[C@@H](O)c1ccc(OCCO)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 L05 compound treatment 0.0 0.0211 0.05 0.226 0.235 0.65 0.2 0.235137305699482 0.484414043461113 0.6811 0.8423 3189022 PK04_102223 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CC(=O)N4Cc5ccccc5C[C@H]4CO)C(=O)N(Cc6ccc(cc6)N7CCC7=O)c8ccccc83 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 L06 compound treatment -0.346 -0.325 -0.76 -0.148 -0.139 -0.38 -0.311 -0.275862694300518 -0.56831374667948 -0.99 -0.9647 3069909 PK04_102224 C[C@@H](C=C)[C@@H](O)c1ccc(O)c2ccccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 L07 mock treatment 0.12 0.141 0.33 -0.111 -0.102 -0.28 -0.226 -0.190862694300518 -0.393202470433002 -0.1973 -0.3366 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 L08 mock treatment 0.05 0.0711 0.17 0.0 0.00894 0.02 0.257 0.292137305699482 0.60184160517934 0.4583 0.733 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 L09 compound treatment 0.316 0.337 0.79 0.25 0.259 0.71 0.268 0.303137305699482 0.624503064458296 1.2292 0.9953 3189023 PK04_102225 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(Cc4cccc(c4)N5CCC5=O)c6ccccc63 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 L10 compound treatment -0.286 -0.265 -0.62 0.0 0.00894 0.02 -0.065 -0.0298626943005181 -0.0615211118955548 -0.3811 -0.6082 3069912 PK04_102226 COc1ccc(NC(=O)O[C@H]([C@@H](C)C=C)c2ccc(OCCO)cc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 L11 compound treatment 0.19 0.211 0.5 0.059 0.0679 0.19 0.0 0.0351373056994819 0.072387511116458 0.4363 0.8148 3189024 PK04_102227 COc1ccc(cc1)C(=O)Nc2cccc(CN3C(=O)[C@@]4(O[C@@H](CC(=O)N5CCC[C@H]5CO)[C@@H]([C@H]4C)[Si](C)(C)c6ccc(OC)cc6)c7ccccc37)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 L12 compound treatment 0.053 0.0741 0.17 0.28 0.289 0.79 0.121 0.156137305699482 0.321663563184974 0.7448 0.8519 3069746 PK04_102228 OCCOc1ccc(cc1)[C@@H](O)CC=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 L13 compound treatment 0.16 0.181 0.43 0.5 0.509 1.4 -0.087 -0.0518626943005181 -0.106844030453467 0.9917 0.6766 3069917 PK04_102229 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(CC=C)c4ccc(cc43)N5CCC5=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 L14 compound treatment -0.217 -0.196 -0.46 -0.593 -0.584 -1.6 0.034 0.0691373056994819 0.142432021615049 -1.1104 -0.6626 3069920 PK04_102230 O[C@@H](CC=C)c1ccc(O)c(F)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 L15 mock treatment -0.5 -0.479 -1.13 -0.382 -0.373 -1.03 -0.214 -0.178862694300518 -0.368480878492323 -1.455 -0.9285 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 L16 mock treatment 0.28 0.301 0.71 0.088 0.0969 0.27 0.294 0.329137305699482 0.678066513663101 0.9542 0.9391 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 L17 compound treatment 0.185 0.206 0.48 0.258 0.267 0.73 0.214 0.249137305699482 0.513255900725239 0.9998 0.982 3189025 PK04_102231 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CC(=O)N4CCC[C@H]4CO)C(=O)N(Cc5cccc(c5)N6CCOC6=O)c7ccccc73 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 L18 compound treatment -0.308 -0.287 -0.67 -0.341 -0.332 -0.91 -0.447 -0.411862694300518 -0.848491788673846 -1.4063 -0.9924 3069953 PK04_102232 CO[C@H](C=C)[C@H](O)c1ccc(OCCO)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 L19 compound treatment 0.292 0.313 0.74 -0.027 -0.0181 -0.05 0.452 0.487137305699482 1.00356747421538 0.976 0.7834 3189026 PK04_102233 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCn4cc(CCO)nn4)C(=O)N(Cc5ccc(cc5)N6CCC6=O)c7ccccc73 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 L20 compound treatment -0.7 -0.679 -1.6 -0.414 -0.405 -1.11 -0.531 -0.495862694300518 -1.0215429322586 -2.1544 -0.98 3069956 PK04_102234 CO[C@@H](C=C)[C@@H](O)c1ccc(OC)c(O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 L21 compound treatment 0.105 0.126 0.3 -0.067 -0.0581 -0.16 -0.243 -0.207862694300518 -0.428224725682298 -0.168 -0.3084 3189027 PK04_102235 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CC(=O)N4CCC[C@H]4CO)C(=O)N(Cc5cccc(c5)N6CCCCC6=O)c7ccccc73 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 L22 compound treatment 0.682 0.703 1.65 0.063 0.0719 0.2 0.083 0.118137305699482 0.24337852203949 1.2096 0.7185 3069961 PK04_102236 CO[C@H](C=C)[C@H](OC(=O)Nc1ccc(OC)cc1)c2ccc(OCCO)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 L23 mock treatment -0.174 -0.153 -0.36 0.0 0.00894 0.02 -0.267 -0.231862694300518 -0.477667909563656 -0.4692 -0.7841 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 L24 mock treatment -0.053 -0.0319 -0.08 0.179 0.188 0.52 -0.257 -0.221862694300518 -0.457066582946424 -0.009 -0.013 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 M01 compound treatment 0.323 0.344 0.81 0.125 0.134 0.37 0.115 0.150137305699482 0.309302767214635 0.8584 0.9118 3069962 PK04_102237 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CC(=O)N(CCO)Cc4ccccc4)C(=O)N(c5ccccc53)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 M02 compound treatment -0.185 -0.164 -0.39 0.188 0.197 0.54 0.167 0.202137305699482 0.416429665624245 0.3303 0.4212 3188628 PK04_102238 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCn4cc(CCO)nn4)C(=O)N(CC=C)c5ccc(cc53)N6C(=O)c7cccc8cccc6c78 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 M03 compound treatment -0.182 -0.161 -0.38 0.063 0.0719 0.2 -0.04 -0.0048626943005181 -0.010017795352473 -0.1102 -0.2579 3189028 PK04_102239 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CC(=O)N4Cc5ccccc5C[C@H]4CO)C(=O)N(C)c6c3cc(C)cc6Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 M04 compound treatment 5.091 5.11 4.17 0.182 0.191 0.52 -0.08 -0.0448626943005181 -0.0924231018214039 2.6562 0.6321 3189141 PK04_102240 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N(CC=C)c4ccc(cc43)N5CCCCC5=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 M05 compound treatment -0.28 -0.259 -0.61 -0.05 -0.0411 -0.11 -0.277 -0.241862694300518 -0.498269236180889 -0.7044 -0.8862 3069277 PK04_102241 COc1ccc(cc1)[Si](C)(C)[C@@H](CC(=O)N(CCO)Cc2ccccc2)/C=C/C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 M06 compound treatment 0.045 0.0661 0.16 0.0 0.00894 0.02 -0.039 -0.0038626943005181 -0.00795766269074968 0.0994 0.6304 3189142 PK04_102242 COc1ccc(cc1)C(=O)Nc2cccc(CN3C(=O)[C@@]4(O[C@@H](CCn5cc(CCO)nn5)[C@@H]([C@H]4C)[Si](C)(C)c6ccc(OC)cc6)c7ccccc37)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 M07 compound treatment 0.167 0.188 0.44 0.15 0.159 0.44 0.045 0.0801373056994819 0.165093480894005 0.603 0.9373 3189143 PK04_102243 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N4c5c3cc(OC)cc5C(=CC4(C)C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 M08 compound treatment 0.0 0.0211 0.05 0.286 0.295 0.81 -0.25 -0.214862694300518 -0.442645654314361 0.241 0.2606 3069284 PK04_102244 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N(Cc4ccccc4)c5ccc(NC(=O)[C@H](C)O)cc53 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 M09 mock treatment -0.133 -0.112 -0.26 0.182 0.191 0.52 -0.128 -0.0928626943005181 -0.191309469584121 0.0405 0.0656 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 M10 mock treatment -0.067 -0.0459 -0.11 0.167 0.176 0.48 -0.05 -0.0148626943005181 -0.0306191219697057 0.1991 0.4012 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 M11 compound treatment 0.0 0.0211 0.05 -0.16 -0.151 -0.42 0.056 0.0911373056994819 0.187754940172961 -0.1026 -0.2238 3189144 PK04_102245 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CC(=O)N4CCC[C@H]4CO)C(=O)N(C)c5ccccc53 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 M12 compound treatment 0.235 0.256 0.6 0.048 0.0569 0.16 0.19 0.225137305699482 0.46381271684388 0.706 0.9094 3189145 PK04_102246 COc1ccc(cc1)C(=O)Nc2ccc(CN3C(=O)[C@]4(O[C@H](CCn5cc(nn5)[C@H](O)c6ccccc6)[C@H]([C@@H]4C)[Si](C)(C)c7ccc(OC)cc7)c8ccccc38)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 M13 mock treatment -0.176 -0.155 -0.36 0.188 0.197 0.54 -0.225 -0.189862694300518 -0.391142337771279 -0.1238 -0.1627 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 M14 mock treatment -0.391 -0.37 -0.87 -0.187 -0.178 -0.49 -0.591 -0.555862694300518 -1.145150891962 -1.446 -0.9518 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 M15 compound treatment 0.194 0.215 0.51 0.0 0.00894 0.02 0.116 0.151137305699482 0.311362899876358 0.4861 0.8175 3189146 PK04_102247 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCn4cc(CCO)nn4)C(=O)N(CC=C)c5ccccc53 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 M16 compound treatment 0.103 0.124 0.29 -0.048 -0.0391 -0.11 0.12 0.155137305699482 0.319603430523251 0.2911 0.6528 3189147 PK04_102248 COc1ccc(cc1)C(=O)Nc2ccc(CN3C(=O)[C@@]4(O[C@@H](CCn5cc(nn5)[C@H](O)c6ccccc6)[C@@H]([C@H]4C)[Si](C)(C)c7ccc(OC)cc7)c8ccccc38)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 M17 compound treatment 0.45 0.471 1.11 -0.15 -0.141 -0.39 0.025 0.0601373056994819 0.12389082765954 0.4876 0.413 3069327 PK04_102249 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(Cc4ccccc4)c5ccc(NC(=O)C)cc53 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 M18 compound treatment 0.235 0.256 0.6 -0.043 -0.0341 -0.09 -0.173 -0.137862694300518 -0.284015439361668 0.1299 0.1931 3189148 PK04_102250 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(CC=C)c4ccc(cc43)N5CCOC5=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 M19 compound treatment 0.316 0.337 0.79 -0.1 -0.0911 -0.25 0.5 0.535137305699482 1.1024538419781 0.9499 0.6879 3069330 PK04_102251 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCn4cc(nn4)[C@H](O)c5ccccc5)C(=O)N(Cc6ccc(cc6)N7C(=O)c8cccc9cccc7c89)c%10ccccc%103 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 M20 compound treatment 0.188 0.209 0.49 0.2 0.209 0.57 -0.242 -0.206862694300518 -0.426164593020574 0.3694 0.4257 3189149 PK04_102252 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N(Cc4cccc(c4)N5CCCCC5=O)c6ccccc63 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 M21 compound treatment 0.267 0.288 0.68 -0.087 -0.0781 -0.21 -0.114 -0.0788626943005181 -0.162467612319995 0.1737 0.2382 3189150 PK04_102253 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(Cc4cccc(c4)N5C(=O)c6ccccc6Oc7ccccc57)c8ccccc83 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 M22 compound treatment 0.071 0.0921 0.22 -0.091 -0.0821 -0.23 -0.15 -0.114862694300518 -0.236632388142033 -0.1417 -0.3613 3189151 PK04_102254 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCn4cc(nn4)[C@H](O)c5ccccc5)C(=O)N(Cc6cccc(c6)N7CCOC7=O)c8ccccc83 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 M23 compound treatment -0.071 -0.0499 -0.12 0.286 0.295 0.81 0.026 0.0611373056994819 0.125950960321263 0.4729 0.5707 3189152 PK04_102255 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N(Cc4ccccc4)c5ccc(cc53)N6C(=O)c7cccc8cccc6c78 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 M24 compound treatment 0.053 0.0741 0.17 0.5 0.509 1.4 0.0 0.0351373056994819 0.072387511116458 0.9498 0.6731 3069375 PK04_102256 COc1ccc(cc1)C(=O)Nc2cccc(CN3C(=O)[C@@]4(O[C@@H](CCO)[C@@H]([C@H]4C)[Si](C)(C)c5ccc(OC)cc5)c6ccccc36)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 N01 compound treatment -0.238 -0.217 -0.51 -0.118 -0.109 -0.3 -0.172 -0.136862694300518 -0.281955306699945 -0.6304 -0.9617 3189153 PK04_102257 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CC(=O)N(CCO)Cc4ccccc4)C(=O)N(Cc5cccc(c5)N6C(=O)c7cccc8cccc6c78)c9ccccc93 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 N02 compound treatment -0.1 -0.0789 -0.19 0.059 0.0679 0.19 -0.263 -0.227862694300518 -0.469427378916763 -0.2704 -0.5024 3069379 PK04_102258 CSc1ccc(NC(=O)O[C@@H]([C@H](C)C=C)c2ccc(OCCO)cc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 N03 compound treatment -0.217 -0.196 -0.46 0.118 0.127 0.35 -0.045 -0.0098626943005181 -0.0203184586610893 -0.0764 -0.1321 3189154 PK04_102259 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCn4cc(nn4)[C@H](O)c5ccccc5)C(=O)N(Cc6ccc(cc6)N7CCC7=O)c8ccccc83 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 N04 compound treatment -0.586 -0.565 -1.33 -0.121 -0.112 -0.31 0.383 0.418137305699482 0.861418320556472 -0.4476 -0.2775 3069716 PK04_102260 CO[C@@H](C=C)[C@@H](O)c1ccc(O)c(F)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 N05 compound treatment 0.294 0.315 0.74 0.517 0.526 1.45 0.222 0.257137305699482 0.529736962019025 1.5682 0.9179 3069403 PK04_102261 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCn4cc(CCO)nn4)C(=O)N(CC=C)c5ccc(cc53)N6CCC6=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 N06 compound treatment -0.6 -0.579 -1.36 -0.593 -0.584 -1.6 0.263 0.298137305699482 0.614202401149679 -1.3582 -0.6195 3069417 PK04_102262 C[C@H](C=C)[C@H](O)c1ccc(OCCO)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 N07 compound treatment -0.125 -0.104 -0.24 0.103 0.112 0.31 -0.1 -0.0648626943005181 -0.133625755055869 -0.0407 -0.098 3189155 PK04_102263 COc1ccc(cc1)C(=O)Nc2cccc(CN3C(=O)[C@]4(O[C@H](CC(=O)N(CCO)Cc5ccccc5)[C@H]([C@@H]4C)[Si](C)(C)c6ccc(OC)cc6)c7ccccc37)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 N08 compound treatment 0.0 0.0211 0.05 -0.125 -0.116 -0.32 0.08 0.115137305699482 0.23719812405432 -0.0185 -0.0462 3069421 PK04_102264 CO[C@@H](C=C)[C@@H](OC(=O)Nc1ccc(SC)cc1)c2ccc(OCCO)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 N09 mock treatment 0.063 0.0841 0.2 0.261 0.27 0.74 -0.222 -0.186862694300518 -0.384961939786109 0.3202 0.3729 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 N10 mock treatment 0.071 0.0921 0.22 0.097 0.106 0.29 0.176 0.211137305699482 0.434970859579754 0.5443 0.9609 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 N11 compound treatment -0.118 -0.0969 -0.23 0.0 0.00894 0.02 0.0 0.0351373056994819 0.072387511116458 -0.0756 -0.3145 3189156 PK04_102265 COc1ccc(cc1)C(=O)Nc2cccc(CN3C(=O)[C@@]4(O[C@@H](CC(=O)N5Cc6ccccc6C[C@H]5CO)[C@@H]([C@H]4C)[Si](C)(C)c7ccc(OC)cc7)c8ccccc38)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 N12 compound treatment -0.238 -0.217 -0.51 -0.083 -0.0741 -0.2 0.333 0.368137305699482 0.758411687470308 0.0258 0.0276 3069424 PK04_102266 CO[C@@H](C=C)[C@@H](OC(=O)Nc1ccc(OC)cc1)c2ccc(O)c(F)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 N13 mock treatment 0.182 0.203 0.48 -0.059 -0.0501 -0.14 -0.029 0.0061373056994819 0.0126436639264831 0.2038 0.4097 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 N14 mock treatment -0.048 -0.0269 -0.06 -0.158 -0.149 -0.41 -0.429 -0.393862694300518 -0.811409400762827 -0.7414 -0.8138 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 N15 compound treatment 0.0 0.0211 0.05 0.278 0.287 0.79 -0.038 -0.0028626943005181 -0.00589753002902641 0.4805 0.6082 3189268 PK04_102267 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CC(=O)N4Cc5ccccc5C[C@H]4CO)C(=O)N(Cc6cccc(c6)N7C(=O)c8cccc9cccc7c89)c%10ccccc%103 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 N16 compound treatment -0.333 -0.312 -0.73 -0.086 -0.0771 -0.21 -0.268 -0.232862694300518 -0.47972804222538 -0.8228 -0.9124 3069404 PK04_102268 C[C@@H](C=C)[C@@H](O)c1ccc(OCCO)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 N17 compound treatment 0.742 0.763 1.8 0.207 0.216 0.59 0.133 0.168137305699482 0.346385155125654 1.579 0.8215 3069428 PK04_102269 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CC(=O)N4CCC[C@H]4CO)C(=O)N(Cc5cccc(c5)N6CCC6=O)c7ccccc73 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 N18 compound treatment -0.294 -0.273 -0.64 0.273 0.282 0.77 -0.81 -0.774862694300518 -1.59631994487939 -0.845 -0.4478 3189269 PK04_102270 CO[C@@H](C=C)[C@@H](OC(=O)Nc1ccc(OC)cc1)c2ccc(OCCO)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 N19 compound treatment 0.063 0.0841 0.2 0.043 0.0519 0.14 0.167 0.202137305699482 0.416429665624245 0.4371 0.9056 3070277 PK04_102271 COc1ccc(cc1)C(=O)Nc2ccc(CN3C(=O)[C@@]4(O[C@@H](CC(=O)N5CCC[C@H]5CO)[C@@H]([C@H]4C)[Si](C)(C)c6ccc(OC)cc6)c7ccccc37)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 N20 compound treatment -0.467 -0.446 -1.05 -0.393 -0.384 -1.06 -0.611 -0.575862694300518 -1.18635354519646 -1.8998 -0.9983 3069270 PK04_102272 CO[C@@H](C=C)[C@@H](O)c1ccc(OCCO)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 N21 compound treatment 0.059 0.0801 0.19 -0.125 -0.116 -0.32 0.167 0.202137305699482 0.416429665624245 0.1651 0.2963 3070278 PK04_102273 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N(Cc4cccc(c4)N5CCC5=O)c6ccccc63 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 N22 compound treatment -0.357 -0.336 -0.79 -0.412 -0.403 -1.11 -0.474 -0.438862694300518 -0.904115370540374 -1.6176 -0.9903 3070279 PK04_102274 CSc1ccc(NC(=O)O[C@H](CC=C)c2ccc(O)c(F)c2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 N23 compound treatment -0.2 -0.179 -0.42 0.087 0.0959 0.26 -0.176 -0.140862694300518 -0.290195837346838 -0.2583 -0.4491 3070280 PK04_102275 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CC(=O)N(CCO)Cc4ccccc4)C(=O)N(Cc5cccc(c5)N6C(=O)COc7ccccc67)c8ccccc83 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 N24 compound treatment -0.35 -0.329 -0.77 0.083 0.0919 0.25 -0.409 -0.373862694300518 -0.770206747528361 -0.7455 -0.6653 3189270 PK04_102276 CO[C@@H](C=C)[C@@H](OC(=O)Nc1ccc(SC)cc1)c2ccc(OC)c(O)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 O01 compound treatment -0.026 -0.00488 -0.01 -0.3 -0.291 -0.8 -0.24 -0.204862694300518 -0.422044327697128 -0.712 -0.7873 3189271 PK04_102277 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CC(=O)N4CCC[C@H]4CO)C(=O)N(c5ccccc53)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 O02 compound treatment 0.0 0.0211 0.05 -0.092 -0.0831 -0.23 0.375 0.410137305699482 0.844937259262686 0.3847 0.4389 3070281 PK04_102278 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N(Cc4cccc(c4)N(C=O)c5ccccc5)c6ccccc63 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 O03 compound treatment -0.393 -0.372 -0.87 0.026 0.0349 0.1 0.545 0.580137305699482 1.19515981175564 0.2404 0.1619 3189272 PK04_102279 COc1ccc(cc1)[Si](C)(C)[C@@H](CC(=O)N2CCC[C@H]2CO)/C=C/C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 O04 compound treatment 0.577 0.598 1.41 0.065 0.0739 0.2 0.115 0.150137305699482 0.309302767214635 1.1082 0.7617 3189273 PK04_102280 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N(Cc4cccc(NC(=O)[C@H](C)O)c4)c5ccccc53 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 O05 compound treatment 0.37 0.391 0.92 -0.233 -0.224 -0.62 -0.125 -0.0898626943005181 -0.185129071598951 0.0689 0.0614 3070282 PK04_102281 COc1ccc(cc1)[Si](C)(C)[C@H](CC(=O)N(CCO)Cc2ccccc2)/C=C/C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 O06 compound treatment -0.042 -0.0209 -0.05 0.0 0.00894 0.02 0.265 0.300137305699482 0.618322666473126 0.3428 0.5523 3189274 PK04_102282 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(CC=C)c4ccc(cc43)N5C(=O)c6cccc7cccc5c67 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 O07 compound treatment 0.286 0.307 0.72 0.143 0.152 0.42 -0.419 -0.383862694300518 -0.790808074145594 0.2016 0.1754 3070283 PK04_102283 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CC(=O)N(CCO)Cc4ccccc4)C(=O)N(C)c5c3cc(C)cc5Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 O08 compound treatment 0.158 0.179 0.42 0.111 0.12 0.33 0.13 0.165137305699482 0.340204757140484 0.63 0.9937 3189275 PK04_102284 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(Cc4ccccc4)c5ccc(cc53)N(C=O)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 O09 compound treatment 0.188 0.209 0.49 0.107 0.116 0.32 -0.08 -0.0448626943005181 -0.0924231018214039 0.4146 0.6988 3189276 PK04_102285 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CC(=O)N4Cc5ccccc5C[C@H]4CO)C(=O)N(C)c6ccccc63 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 O10 compound treatment 0.133 0.154 0.36 0.257 0.266 0.73 0.0 0.0351373056994819 0.072387511116458 0.673 0.8218 3070284 PK04_102286 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCn4cc(CCO)nn4)C(=O)N(Cc5ccc(cc5)N6CCOC6=O)c7ccccc73 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 O11 mock treatment 0.125 0.146 0.34 0.138 0.147 0.4 0.043 0.0781373056994819 0.160973215570559 0.5245 0.9465 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 O12 mock treatment -0.3 -0.279 -0.66 0.179 0.188 0.52 -0.185 -0.149862694300518 -0.308737031302348 -0.2589 -0.2908 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 O13 compound treatment -0.086 -0.0649 -0.15 0.0 0.00894 0.02 -0.148 -0.112862694300518 -0.232512122818587 -0.2082 -0.7456 3189277 PK04_102287 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N(C)c4ccccc43 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 O14 compound treatment 0.2 0.221 0.52 0.032 0.0409 0.11 0.103 0.138137305699482 0.284581175273955 0.5296 0.8775 3189278 PK04_102288 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N(CC=C)c4ccc(NC(=O)[C@H](C)O)cc43 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 O15 compound treatment -0.16 -0.139 -0.33 0.273 0.282 0.77 -0.286 -0.250862694300518 -0.516810430136398 -0.0397 -0.0403 3070285 PK04_102289 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N(c4ccccc43)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 O16 compound treatment 0.417 0.438 1.03 0.194 0.203 0.56 0.3 0.335137305699482 0.69042730963344 1.3156 0.9673 3189279 PK04_102290 COc1ccc(cc1)C(=O)Nc2ccc3N(CC=C)C(=O)[C@]4(O[C@H](CCn5cc(nn5)[C@H](O)c6ccccc6)[C@H]([C@@H]4C)[Si](C)(C)c7ccc(OC)cc7)c3c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 O17 compound treatment -0.241 -0.22 -0.52 -0.04 -0.0311 -0.09 -0.246 -0.210862694300518 -0.434405123667467 -0.5987 -0.8794 3070286 PK04_102291 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCn4cc(nn4)[C@H](O)c5ccccc5)C(=O)N(CC=C)c6ccc(cc63)N7C(=O)c8cccc9cccc7c89 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 O18 compound treatment 0.045 0.0661 0.16 0.207 0.216 0.59 0.0 0.0351373056994819 0.072387511116458 0.4742 0.7677 3189280 PK04_102292 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N(Cc4ccccc4)c5ccc(cc53)N6CCCCC6=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 O19 compound treatment -0.5 -0.479 -1.13 -0.8 -0.791 -2.17 -0.219 -0.183862694300518 -0.378781541800939 -2.124 -0.8574 3189281 PK04_102293 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCn4cc(CCO)nn4)C(=O)N(Cc5cccc(c5)N6C(=O)c7cccc8cccc6c78)c9ccccc93 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 O20 compound treatment 0.3 0.321 0.76 -0.071 -0.0621 -0.17 -0.074 -0.0388626943005181 -0.0800623058510643 0.2915 0.3744 3070287 PK04_102294 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(Cc4ccc(cc4)N5CCCCC5=O)c6ccccc63 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 O21 compound treatment 0.333 0.354 0.83 0.069 0.0779 0.21 0.364 0.399137305699482 0.82227579998373 1.0794 0.9071 3189282 PK04_102295 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N(Cc4cccc(c4)N5C(=O)COc6ccccc56)c7ccccc73 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 O22 compound treatment 0.188 0.209 0.49 0.037 0.0459 0.13 0.286 0.321137305699482 0.661585452369314 0.7389 0.8859 3070288 PK04_102296 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N(CC=C)c4ccc(cc43)N5C(=O)c6ccccc6Oc7ccccc57 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 O23 compound treatment 0.125 0.146 0.34 -0.133 -0.124 -0.34 0.192 0.227137305699482 0.467932982167327 0.2718 0.4037 3189283 PK04_102297 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCn4cc(CCO)nn4)C(=O)N(CC=C)c5ccc(cc53)N6C(=O)c7cccc8cccc6c78 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 O24 compound treatment 0.333 0.354 0.83 0.053 0.0619 0.17 0.083 0.118137305699482 0.24337852203949 0.7197 0.8138 3189284 PK04_102298 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N(Cc4ccc(NC(=O)C)cc4)c5ccccc53 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 P01 compound treatment 0.042 0.0631 0.15 0.857 0.866 2.38 -0.062 -0.0268626943005181 -0.055340713910385 1.4275 0.5986 3070289 PK04_102299 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCn4cc(CCO)nn4)C(=O)N(Cc5ccc(cc5)N6CCC6=O)c7ccccc73 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 P02 compound treatment -0.44 -0.419 -0.99 -0.103 -0.0941 -0.26 -0.258 -0.222862694300518 -0.459126715608147 -0.9832 -0.8799 3069953 PK04_102300 CO[C@H](C=C)[C@H](O)c1ccc(OCCO)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 P03 compound treatment -0.269 -0.248 -0.58 -0.032 -0.0231 -0.06 -0.29 -0.254862694300518 -0.525050960783292 -0.6764 -0.8592 3189285 PK04_102301 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CC(=O)N4Cc5ccccc5C[C@H]4CO)C(=O)N(Cc6cccc(c6)N7C(=O)COc8ccccc78)c9ccccc93 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 P04 compound treatment -0.478 -0.457 -1.07 -0.393 -0.384 -1.06 -0.4 -0.364862694300518 -0.751665553572852 -1.6638 -0.9883 3070290 PK04_102302 C[C@@H](C=C)[C@H](O)c1ccc(O)c2ccccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 P05 compound treatment 0.269 0.29 0.68 0.407 0.416 1.14 0.03 0.0651373056994819 0.134191490968156 1.1314 0.8456 3189394 PK04_102303 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCn4cc(CCO)nn4)C(=O)N(C)c5c3cc(C)cc5Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 P06 compound treatment 0.125 0.146 0.34 -0.611 -0.602 -1.65 -0.392 -0.356862694300518 -0.735184492279066 -1.1811 -0.641 3069907 PK04_102304 C[C@H](C=C)[C@@H](O)c1ccc(OCCO)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 P07 compound treatment -0.067 -0.0459 -0.11 0.459 0.468 1.29 0.167 0.202137305699482 0.416429665624245 0.9205 0.6789 3189395 PK04_102305 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCn4cc(nn4)[C@H](O)c5ccccc5)C(=O)N(Cc6cccc(c6)N7CCC7=O)c8ccccc83 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 P08 compound treatment -0.947 -0.926 -2.18 -0.455 -0.446 -1.23 -0.233 -0.197862694300518 -0.407623399065065 -2.2005 -0.869 3069314 PK04_102306 CO[C@H](C=C)[C@H](O)c1ccc(O)c(F)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 P09 compound treatment 0.222 0.243 0.57 0.148 0.157 0.43 1.282 1.31713730569948 2.39144127470077 1.9599 0.7851 3070291 PK04_102307 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CC(=O)N(CCO)Cc4ccccc4)C(=O)N(Cc5cccc(c5)N6CCCCC6=O)c7ccccc73 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 P10 compound treatment 0.033 0.0541 0.13 0.037 0.0459 0.13 -0.132 -0.0968626943005181 -0.199550000231014 0.0312 0.1162 3189396 PK04_102308 CSc1ccc(NC(=O)O[C@@H]([C@@H](C)C=C)c2ccc(OCCO)cc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 P11 mock treatment -0.048 -0.0269 -0.06 -0.156 -0.147 -0.4 0.063 0.0981373056994819 0.202175868805024 -0.1531 -0.3355 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 P12 mock treatment -0.136 -0.115 -0.27 -0.069 -0.0601 -0.17 0.065 0.100137305699482 0.206296134128471 -0.1322 -0.3498 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 P13 compound treatment 0.174 0.195 0.46 0.273 0.282 0.77 -0.185 -0.149862694300518 -0.308737031302348 0.534 0.561 3189397 PK04_102309 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CC(=O)N(CCO)Cc4ccccc4)C(=O)N(Cc5cccc(c5)N6C(=O)c7cccc8cccc6c78)c9ccccc93 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 P14 compound treatment -0.5 -0.479 -1.13 -0.7 -0.691 -1.9 -0.464 -0.428862694300518 -0.883514043923141 -2.2568 -0.949 3070292 PK04_102310 OCCOc1ccc(cc1)[C@H](O)CC=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 P15 compound treatment 0.115 0.136 0.32 0.167 0.176 0.48 -0.154 -0.118862694300518 -0.244872918788926 0.3226 0.5125 3070293 PK04_102311 COc1ccc(cc1)C(=O)Nc2cccc(CN3C(=O)[C@@]4(O[C@@H](CC(=O)N(CCO)Cc5ccccc5)[C@@H]([C@H]4C)[Si](C)(C)c6ccc(OC)cc6)c7ccccc37)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 P16 compound treatment -0.154 -0.133 -0.31 0.481 0.49 1.35 -0.283 -0.247862694300518 -0.510630032151229 0.302 0.2049 3070292 PK04_102312 OCCOc1ccc(cc1)[C@H](O)CC=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 P17 compound treatment 0.077 0.0981 0.23 0.37 0.379 1.04 -0.171 -0.135862694300518 -0.279895174038222 0.5728 0.5195 3189398 PK04_102313 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CC(=O)N4CCC[C@H]4CO)C(=O)N(Cc5ccc(cc5)N6CCOC6=O)c7ccccc73 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 P18 compound treatment 0.12 0.141 0.33 0.455 0.464 1.27 0.167 0.202137305699482 0.416429665624245 1.1681 0.8455 3070294 PK04_102314 CO[C@@H](C=C)[C@@H](OC(=O)Nc1ccc(SC)cc1)c2ccc(O)c(F)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 P19 compound treatment 0.091 0.112 0.26 0.016 0.0249 0.07 0.222 0.257137305699482 0.529736962019025 0.4977 0.8354 3189399 PK04_102315 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CC(=O)N4CCC[C@H]4CO)C(=O)N(Cc5cccc(c5)N6C(=O)COc7ccccc67)c8ccccc83 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 P20 compound treatment -0.789 -0.768 -1.81 -0.562 -0.553 -1.52 -0.619 -0.583862694300518 -1.20283460649025 -2.6148 -0.9869 3070290 PK04_102316 C[C@@H](C=C)[C@H](O)c1ccc(O)c2ccccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 P21 compound treatment 0.421 0.442 1.04 -0.037 -0.0281 -0.08 -0.148 -0.112862694300518 -0.232512122818587 0.4217 0.3947 3189400 PK04_102317 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(Cc4ccccc4)c5ccc(cc53)N6CCC6=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 P22 compound treatment -0.2 -0.179 -0.42 -0.074 -0.0651 -0.18 -0.345 -0.309862694300518 -0.638358257178072 -0.7147 -0.9102 3070295 PK04_102318 COc1ccc(NC(=O)O[C@@H]([C@H](C)C=C)c2ccc(OCCO)cc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 P23 compound treatment -0.1 -0.0789 -0.19 0.071 0.0799 0.22 0.129 0.164137305699482 0.33814462447876 0.2149 0.4842 3189401 PK04_102319 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCn4cc(nn4)[C@H](O)c5ccccc5)C(=O)N(C)c6c3cc(C)cc6Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2102 P24 compound treatment -0.091 -0.0699 -0.16 0.276 0.285 0.78 0.4 0.435137305699482 0.896440575805768 0.8747 0.728 3414053 PK04_102320 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)([C@H](O2)c4ccccc4)C(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 A01 compound treatment 0.826 0.847 1.99 0.2 0.209 0.57 -0.143 -0.107862694300518 -0.22221145950997 1.3537 0.649 3070297 PK04_103001 CCCCC(=C)C(=O)CC[C@H](OC(=O)C)c1ccc(OCCO)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 A02 compound treatment 0.636 0.657 1.55 0.188 0.197 0.54 0.571 0.606137305699482 1.24872326096045 1.9259 0.9351 3189402 PK04_103002 CCCCC(=C)/C(=C/C[C@H](OC(=O)c1ccncc1)c2cccc(OCCO)c2)/c3cc(ccc3OC)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 A03 compound treatment 0.375 0.396 0.93 0.059 0.0679 0.19 -0.205 -0.169862694300518 -0.349939684536813 0.4438 0.4382 3070298 PK04_103003 CC(C)C(=C)C(=O)CC[C@H](OC(=O)C)c1ccc(OCCO)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 A04 compound treatment 0.556 0.577 1.36 0.182 0.191 0.52 -0.14 -0.104862694300518 -0.2160310615248 0.962 0.6538 3189403 PK04_103004 COCC(=C)/C(=C/C[C@H](OC(=O)c1ccncc1)c2ccc(OCCO)cc2)/c3cc(ccc3OC)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 A05 compound treatment 0.0 0.0211 0.05 -0.091 -0.0821 -0.23 -0.244 -0.208862694300518 -0.430284858344021 -0.3499 -0.7166 3070299 PK04_103005 COCC(=C)C(=O)CC[C@H](OC(=O)C)c1ccc(OCCO)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 A06 compound treatment -0.143 -0.122 -0.29 -0.172 -0.163 -0.45 -0.034 0.00113730569948189 0.00234300061786669 -0.4229 -0.795 3189404 PK04_103006 COC(=O)c1ccc(OC)c(c1)/C(=C\C[C@H](OC(=O)c2ccncc2)c3ccc(OCCO)cc3)/C(=C)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 A07 compound treatment -0.109 -0.0879 -0.21 -0.273 -0.264 -0.73 0.286 0.321137305699482 0.661585452369314 -0.1563 -0.1558 3070300 PK04_103007 CCCCC(=C)C(=O)CC[C@H](OC(=O)C)c1cccc(OCCO)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 A08 compound treatment 0.313 0.334 0.79 0.136 0.145 0.4 -0.074 -0.0388626943005181 -0.0800623058510643 0.6375 0.7205 3189405 PK04_103008 CCCCC(=C)/C(=C/C[C@H](OC(=O)c1ccncc1)c2ccc(OCCO)cc2)/c3cc(ccc3OC)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 A09 compound treatment 0.0 0.0211 0.05 0.08 0.0889 0.24 -0.143 -0.107862694300518 -0.22221145950997 0.0415 0.1242 3189406 PK04_103009 CC(C)C(=C)C(=O)CC[C@H](OC(=O)C)c1cccc(OCCO)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 A10 compound treatment -0.071 -0.0499 -0.12 -0.045 -0.0361 -0.1 -0.208 -0.172862694300518 -0.356120082521983 -0.3306 -0.8523 3070355 PK04_103010 COCC(=C)/C(=C/C[C@H](OC(=O)C)c1ccc(CO)o1)/c2cc(ccc2OC)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 A11 compound treatment 0.0 0.0211 0.05 0.04 0.0489 0.13 -0.026 0.0091373056994819 0.0188240619116529 0.1172 0.8105 3189407 PK04_103011 COCC(=C)C(=O)CC[C@H](OC(=O)C)c1cccc(OCCO)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 A12 compound treatment -0.227 -0.206 -0.48 0.143 0.152 0.42 -0.13 -0.0948626943005181 -0.195429734907568 -0.1514 -0.2265 3189408 PK04_103012 COC(=O)c1ccc(OC)c(c1)/C(=C\C[C@H](OC(=O)C)c2ccc(CO)o2)/C(=C)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 A13 mock treatment -0.25 -0.229 -0.54 -0.118 -0.109 -0.3 0.0 0.0351373056994819 0.072387511116458 -0.4421 -0.7125 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 A14 mock treatment -0.55 -0.529 -1.24 -0.529 -0.52 -1.43 -0.6 -0.564862694300518 -1.16369208591751 -2.2152 -0.9963 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 A15 compound treatment 0.269 0.29 0.68 0.0 0.00894 0.02 -0.222 -0.186862694300518 -0.384961939786109 0.186 0.2372 3070356 PK04_103013 CCCCC(=C)C(=O)CC[C@H](OC(=O)C)c1ccccc1OCCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 A16 compound treatment -0.167 -0.146 -0.34 0.089 0.0979 0.27 -0.107 -0.0718626943005181 -0.148046683687932 -0.1282 -0.2784 3189409 PK04_103014 CCCCC(=C)/C(=C/C[C@H](OC(=O)C)c1ccc(CO)o1)/c2cc(ccc2OC)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 A17 compound treatment -0.297 -0.276 -0.65 0.063 0.0719 0.2 0.063 0.0981373056994819 0.202175868805024 -0.1438 -0.2032 3070357 PK04_103015 CC(C)C(=C)C(=O)CC[C@H](OC(=O)C)c1ccccc1OCCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 A18 compound treatment -0.182 -0.161 -0.38 0.467 0.476 1.31 -0.077 -0.0418626943005181 -0.0862427038362341 0.4867 0.3568 3189410 PK04_103016 COCC(=C)/C(=C/C[C@H](OC(=O)C)c1ccccc1OCCO)/c2cc(ccc2OC)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 A19 compound treatment 0.35 0.371 0.87 0.0 0.00894 0.02 -0.296 -0.260862694300518 -0.537411756753631 0.208 0.2028 3070358 PK04_103017 COCC(=C)C(=O)CC[C@H](OC(=O)C)c1ccccc1OCCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 A20 compound treatment -0.087 -0.0659 -0.15 -0.143 -0.134 -0.37 -0.12 -0.0848626943005181 -0.174828408290335 -0.4031 -0.9241 3189411 PK04_103018 COC(=O)c1ccc(OC)c(c1)/C(=C\C[C@H](OC(=O)C)c2ccccc2OCCO)/C(=C)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 A21 compound treatment -0.192 -0.171 -0.4 0.543 0.552 1.52 -0.043 -0.0078626943005181 -0.0161981933376428 0.6342 0.4042 3070359 PK04_103019 CCCCC(=C)C(=O)CC[C@H](OC(=O)C)c1ccc(CO)o1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 A22 compound treatment -0.115 -0.0939 -0.22 0.182 0.191 0.52 0.05 0.0851373056994819 0.175394144202622 0.2767 0.4645 3189412 PK04_103020 CCCCC(=C)/C(=C/C[C@H](OC(=O)C)c1ccccc1OCCO)/c2cc(ccc2OC)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 A23 compound treatment 0.067 0.0881 0.21 0.05 0.0589 0.16 -0.2 -0.164862694300518 -0.339639021228197 0.0171 0.0398 3070360 PK04_103021 CC(C)C(=C)C(=O)CC[C@H](OC(=O)C)c1ccc(CO)o1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 A24 compound treatment 0.111 0.132 0.31 0.0 0.00894 0.02 -0.278 -0.242862694300518 -0.500329368842612 -0.0952 -0.1615 3189413 PK04_103022 COCC(=C)/C(=C/C[C@H](OC(=O)C)c1cccc(OCCO)c1)/c2cc(ccc2OC)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 B01 compound treatment 0.15 0.171 0.4 -0.059 -0.0501 -0.14 0.556 0.591137305699482 1.2178212710346 0.8561 0.6637 3189525 PK04_103023 COCC(=C)/C(=C/C[C@@H](OC(=O)C)c1ccc(OCCO)cc1)/c2cnc3ccccc3c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 B02 compound treatment 0.316 0.337 0.79 0.4 0.409 1.12 0.25 0.285137305699482 0.587420676547277 1.4458 0.9667 3070361 PK04_103024 CN1C(=O)C2C(C3C(N(Cc4cccc(OC(F)(F)F)c4)C2C=C3c5ccc(CO)cc5)c6cccs6)C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 B03 compound treatment -0.1 -0.0789 -0.19 0.053 0.0619 0.17 1.522 1.55713730569948 2.56977877670447 1.4748 0.5712 3189526 PK04_103025 CCCCC(=C)/C(=C/C[C@@H](OC(=O)C)c1cccc(OCCO)c1)/c2cnc3ccccc3c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 B04 compound treatment 0.37 0.391 0.92 0.059 0.0679 0.19 0.041 0.0761373056994819 0.156852950247112 0.7296 0.7665 3189527 PK04_103026 OCCCC1=CC(C2CC2)N(Cc3cccc(OC(F)(F)F)c3)/C(=N\P(=O)(Oc4ccccc4)Oc5ccccc5)/C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 B05 compound treatment 0.156 0.177 0.42 -0.308 -0.299 -0.82 0.213 0.248137305699482 0.511195768063516 0.0613 0.0582 3070362 PK04_103027 CC(C)C(=C)/C(=C/C[C@@H](OC(=O)C)c1cccc(OCCO)c1)/c2cnc3ccccc3c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 B06 compound treatment 0.118 0.139 0.33 0.24 0.249 0.68 0.25 0.285137305699482 0.587420676547277 0.923 0.9623 3189528 PK04_103028 OCc1ccc(cc1)C2=CC(C3CC3)N(Cc4sc5ccccc5c4Cl)/C(=N\P(=O)(Oc6ccccc6)Oc7ccccc7)/C2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 B07 compound treatment -0.098 -0.0769 -0.18 -0.231 -0.222 -0.61 -0.125 -0.0898626943005181 -0.185129071598951 -0.5636 -0.8503 3070363 PK04_103029 COCC(=C)/C(=C/C[C@@H](OC(=O)C)c1cccc(OCCO)c1)/c2cnc3ccccc3c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 B08 compound treatment 0.2 0.221 0.52 0.36 0.369 1.01 0.105 0.140137305699482 0.288701440597402 1.0523 0.8952 3189529 PK04_103030 CN1C(=O)C2C(C3C(C4CC4)N(C)C2C=C3c5ccc(CO)cc5)C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 B09 compound treatment 0.105 0.126 0.3 0.154 0.163 0.45 -0.056 -0.0208626943005181 -0.0429799179400454 0.405 0.7516 3189530 PK04_103031 CCCCC(=C)/C(=C/C[C@@H](OC(=O)C)c1ccccc1OCCO)/c2cnc3ccccc3c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 B10 compound treatment -0.067 -0.0459 -0.11 -0.025 -0.0161 -0.04 0.111 0.146137305699482 0.301062236567742 0.086 0.2665 3070364 PK04_103032 CN1C(=O)C2C(C3C(N(C)C2C=C3CCCO)c4ccc(CN5CCCC5)cc4)C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 B11 compound treatment -0.133 -0.112 -0.26 -0.083 -0.0741 -0.2 -0.05 -0.0148626943005181 -0.0306191219697057 -0.2871 -0.8594 3189531 PK04_103033 CC(C)C(=C)/C(=C/C[C@@H](OC(=O)C)c1ccccc1OCCO)/c2cnc3ccccc3c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 B12 compound treatment 0.8 0.821 1.93 -0.058 -0.0491 -0.13 0.348 0.383137305699482 0.789313677396158 1.4931 0.7141 3189532 PK04_103034 CN/1C(C=C(CCCO)C\C1=N\P(=O)(Oc2ccccc2)Oc3ccccc3)c4cccs4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 B13 mock treatment 0.273 0.294 0.69 0.133 0.142 0.39 -0.115 -0.0798626943005181 -0.164527744981719 0.5297 0.653 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 B14 mock treatment -0.259 -0.238 -0.56 -0.187 -0.178 -0.49 -0.882 -0.846862694300518 -1.74464949652347 -1.6128 -0.8505 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 B15 compound treatment 0.0 0.0211 0.05 0.0 0.00894 0.02 0.172 0.207137305699482 0.426730328932861 0.2892 0.6722 3070365 PK04_103035 COCC(=C)/C(=C/C[C@@H](OC(=O)C)c1ccccc1OCCO)/c2cnc3ccccc3c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 B16 compound treatment 0.114 0.135 0.32 0.238 0.247 0.68 0.0 0.0351373056994819 0.072387511116458 0.6171 0.8197 3189533 PK04_103036 CC1C=C(CCCO)C/C(=N/P(=O)(Oc2ccccc2)Oc3ccccc3)/N1Cc4cccc(OC(F)(F)F)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 B17 compound treatment -0.095 -0.0739 -0.17 -0.222 -0.213 -0.59 -0.246 -0.210862694300518 -0.434405123667467 -0.6891 -0.9196 3070366 PK04_103037 CCCCC(=C)/C(=C/C[C@@H](OC(=O)C)c1ccc(CO)o1)/c2cnc3ccccc3c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 B18 compound treatment -0.175 -0.154 -0.36 0.304 0.313 0.86 -0.114 -0.0788626943005181 -0.162467612319995 0.1937 0.2045 3189534 PK04_103038 CN1C(=O)C2C(C3C(N(Cc4sc5ccccc5c4Cl)C2C=C3CCCO)c6ccc(CN7CCCC7)cc6)C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 B19 compound treatment -0.212 -0.191 -0.45 -0.318 -0.309 -0.85 -0.161 -0.125862694300518 -0.259293847420989 -0.8992 -0.9038 3189535 PK04_103039 CC(C)C(=C)/C(=C/C[C@@H](OC(=O)C)c1ccc(CO)o1)/c2cnc3ccccc3c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 B20 compound treatment -0.071 -0.0499 -0.12 0.304 0.313 0.86 0.727 0.762137305699482 1.57010395618928 1.3352 0.7443 3070367 PK04_103040 CC1C2C3C(C(C=C2CCCO)N1Cc4cccc(OC(F)(F)F)c4)C(=O)N(C)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 B21 compound treatment -0.125 -0.104 -0.24 0.0 0.00894 0.02 -0.35 -0.314862694300518 -0.648658920486688 -0.5014 -0.7229 3189536 PK04_103041 COCC(=C)/C(=C/C[C@@H](OC(=O)C)c1ccc(CO)o1)/c2cnc3ccccc3c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 B22 compound treatment 0.0 0.0211 0.05 0.091 0.0999 0.27 0.063 0.0981373056994819 0.202175868805024 0.304 0.882 3189537 PK04_103042 CN1C(=O)C2C(C3C(N(C)C2C=C3c4ccc(CO)cc4)c5cccs5)C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 B23 compound treatment -0.2 -0.179 -0.42 -0.156 -0.147 -0.4 -0.278 -0.242862694300518 -0.500329368842612 -0.7651 -0.9955 3070368 PK04_103043 CCCCC(=C)/C(=C/C[C@@H](OC(=O)c1ccncc1)c2ccc(OCCO)cc2)/c3cnc4ccccc4c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 B24 compound treatment 0.0 0.0211 0.05 0.05 0.0589 0.16 -0.083 -0.0478626943005181 -0.0986034998065738 0.0653 0.3329 3189538 PK04_103044 CN1C(=O)C2C(C3C(C4CC4)N(Cc5sc6ccccc6c5Cl)C2C=C3CCCO)C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 C01 compound treatment -0.182 -0.161 -0.38 -0.048 -0.0391 -0.11 -0.148 -0.112862694300518 -0.232512122818587 -0.4147 -0.9075 3070369 PK04_103045 COCC(=C)C(=O)CC[C@H](OC(=O)C)c1ccc(CO)o1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 C02 compound treatment -0.208 -0.187 -0.44 0.0 0.00894 0.02 0.926 0.961137305699482 1.98007035587221 0.9036 0.4454 3189539 PK04_103046 CC(C)C(=C)/C(=C/C[C@H](OC(=O)C)c1ccc(OCCO)cc1)/c2cnc3ccccc3c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 C03 compound treatment 0.0 0.0211 0.05 0.419 0.428 1.18 0.176 0.211137305699482 0.434970859579754 0.9587 0.7641 3189540 PK04_103047 CCCCC(=C)C(=O)CC[C@H](OC(=O)c1ccccc1c2ccccc2C(=O)O)c3ccc(OCCO)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 C04 compound treatment 0.047 0.0681 0.16 0.2 0.209 0.57 -0.318 -0.282862694300518 -0.582734675311543 0.0875 0.105 3070370 PK04_103048 CCCCC(=C)/C(=C/C[C@H](OC(=O)C)c1ccc(OCCO)cc1)/c2cnc3ccccc3c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 C05 compound treatment 0.222 0.243 0.57 0.26 0.269 0.74 -0.371 -0.335862694300518 -0.691921706382877 0.3574 0.3074 3189541 PK04_103049 CC(C)C(=C)C(=O)CC[C@H](OC(=O)c1ccccc1c2ccccc2C(=O)O)c3ccc(OCCO)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 C06 compound treatment -0.417 -0.396 -0.93 -0.067 -0.0581 -0.16 -0.043 -0.0078626943005181 -0.0161981933376428 -0.6391 -0.6763 3189542 PK04_103050 COCC(=C)/C(=C/C[C@H](OC(=O)c1ccncc1)c2ccc(CO)o2)/c3cc(ccc3OC)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 C07 compound treatment 0.261 0.282 0.66 0.333 0.342 0.94 0.118 0.153137305699482 0.315483165199804 1.1078 0.9287 3070371 PK04_103051 COCC(=C)C(=O)CC[C@H](OC(=O)c1ccccc1c2ccccc2C(=O)O)c3ccc(OCCO)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 C08 compound treatment -0.111 -0.0899 -0.21 0.308 0.317 0.87 -0.138 -0.102862694300518 -0.211910796201354 0.2584 0.2806 3189543 PK04_103052 COC(=O)c1ccc(OC)c(c1)/C(=C\C[C@H](OC(=O)c2ccncc2)c3ccc(CO)o3)/C(=C)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 C09 compound treatment -0.062 -0.0409 -0.1 0.167 0.176 0.48 -0.095 -0.0598626943005181 -0.123325091747253 0.1524 0.2999 3070372 PK04_103053 CCCCC(=C)C(=O)CC[C@H](OC(=O)c1ccccc1c2ccccc2C(=O)O)c3cccc(OCCO)c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 C10 compound treatment 0.118 0.139 0.33 -0.087 -0.0781 -0.21 0.217 0.252137305699482 0.519436298710409 0.365 0.5613 3189544 PK04_103054 CCCCC(=C)/C(=C/C[C@H](OC(=O)c1ccncc1)c2ccc(CO)o2)/c3cc(ccc3OC)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 C11 mock treatment 0.235 0.256 0.6 -0.103 -0.0941 -0.26 -0.08 -0.0448626943005181 -0.0924231018214039 0.1453 0.2194 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 C12 mock treatment -0.619 -0.598 -1.41 -0.323 -0.314 -0.86 -0.643 -0.607862694300518 -1.25227779037161 -2.0333 -0.9815 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 C13 compound treatment 0.619 0.64 1.51 0.053 0.0619 0.17 0.148 0.183137305699482 0.377287145051503 1.1855 0.7591 3189545 PK04_103055 CC(C)C(=C)C(=O)CC[C@H](OC(=O)c1ccccc1c2ccccc2C(=O)O)c3cccc(OCCO)c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 C14 compound treatment 0.05 0.0711 0.17 -0.25 -0.241 -0.66 0.0 0.0351373056994819 0.072387511116458 -0.244 -0.3552 3189546 PK04_103056 COCC(=C)/C(=C/C[C@H](OC(=O)c1ccncc1)c2ccccc2OCCO)/c3cc(ccc3OC)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 C15 mock treatment 0.273 0.294 0.69 0.091 0.0999 0.27 0.087 0.122137305699482 0.251619052686383 0.7033 0.895 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 C16 mock treatment -0.268 -0.247 -0.58 0.265 0.274 0.75 0.296 0.331137305699482 0.682186778986547 0.4931 0.4214 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 C17 compound treatment -0.316 -0.295 -0.69 -0.296 -0.287 -0.79 -0.552 -0.516862694300518 -1.06480571815479 -1.4707 -0.9832 3070427 PK04_103057 COCC(=C)C(=O)CC[C@H](OC(=O)c1ccccc1c2ccccc2C(=O)O)c3cccc(OCCO)c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 C18 compound treatment 0.55 0.571 1.34 -0.125 -0.116 -0.32 0.0 0.0351373056994819 0.072387511116458 0.6334 0.458 3189660 PK04_103058 COC(=O)c1ccc(OC)c(c1)/C(=C\C[C@H](OC(=O)c2ccncc2)c3ccccc3OCCO)/C(=C)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 C19 compound treatment -0.098 -0.0769 -0.18 0.5 0.509 1.4 0.023 0.0581373056994819 0.119770562336093 0.7721 0.5456 3070428 PK04_103059 CCCCC(=C)C(=O)CC[C@H](OC(=O)c1ccccc1c2ccccc2C(=O)O)c3ccccc3OCCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 C20 compound treatment 0.143 0.164 0.39 -0.111 -0.102 -0.28 -0.095 -0.0598626943005181 -0.123325091747253 -0.0102 -0.0207 3189661 PK04_103060 CCCCC(=C)/C(=C/C[C@H](OC(=O)c1ccncc1)c2ccccc2OCCO)/c3cc(ccc3OC)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 C21 compound treatment 0.105 0.126 0.3 0.0 0.00894 0.02 0.059 0.0941373056994819 0.193935338158131 0.2974 0.8372 3189662 PK04_103061 CC(C)C(=C)C(=O)CC[C@H](OC(=O)c1ccccc1c2ccccc2C(=O)O)c3ccccc3OCCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 C22 compound treatment 0.133 0.154 0.36 -0.077 -0.0681 -0.19 0.238 0.273137305699482 0.562699084606597 0.4262 0.6133 3070429 PK04_103062 COCC(=C)/C(=C/C[C@H](OC(=O)c1ccncc1)c2cccc(OCCO)c2)/c3cc(ccc3OC)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 C23 compound treatment 0.063 0.0841 0.2 0.083 0.0919 0.25 -0.012 0.0231373056994819 0.0476659191757787 0.2876 0.8866 3189663 PK04_103063 COCC(=C)C(=O)CC[C@H](OC(=O)c1ccccc1c2ccccc2C(=O)O)c3ccccc3OCCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 C24 compound treatment -0.364 -0.343 -0.81 -0.107 -0.0981 -0.27 -0.3 -0.264862694300518 -0.545652287400524 -0.9363 -0.9266 3189664 PK04_103064 COC(=O)c1ccc(OC)c(c1)/C(=C\C[C@H](OC(=O)c2ccncc2)c3cccc(OCCO)c3)/C(=C)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 D01 compound treatment 0.304 0.325 0.76 -0.391 -0.382 -1.05 -0.087 -0.0518626943005181 -0.106844030453467 -0.2262 -0.1736 3070430 PK04_103065 CC(C)C(=C)/C(=C/C[C@@H](OC(=O)c1ccncc1)c2ccc(OCCO)cc2)/c3cnc4ccccc4c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 D02 compound treatment 0.25 0.271 0.64 0.75 0.759 2.09 0.808 0.843137305699482 1.73697470178886 2.5751 0.9236 3189665 PK04_103066 OCCCC1=CC(N(Cc2cccc(OC(F)(F)F)c2)/C(=N\P(=O)(Oc3ccccc3)Oc4ccccc4)/C1)c5ccc(CN6CCCC6)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 D03 compound treatment -0.276 -0.255 -0.6 -0.071 -0.0621 -0.17 -0.12 -0.0848626943005181 -0.174828408290335 -0.5456 -0.8427 3070431 PK04_103067 COCC(=C)/C(=C/C[C@@H](OC(=O)c1ccncc1)c2ccc(OCCO)cc2)/c3cnc4ccccc4c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 D04 compound treatment 0.296 0.317 0.75 0.821 0.83 2.28 -0.038 -0.0028626943005181 -0.00589753002902641 1.7439 0.7268 3189666 PK04_103068 OCCCC1=CC(C2CC2)N(Cc3cc4OCOc4cc3Br)/C(=N\P(=O)(Oc5ccccc5)Oc6ccccc6)/C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 D05 compound treatment -0.423 -0.402 -0.95 -0.269 -0.26 -0.71 -0.167 -0.131862694300518 -0.271654643391329 -1.1152 -0.9173 3189667 PK04_103069 CCCCC(=C)/C(=C/C[C@@H](OC(=O)c1ccncc1)c2cccc(OCCO)c2)/c3cnc4ccccc4c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 D06 compound treatment 0.115 0.136 0.32 0.4 0.409 1.12 -0.135 -0.0998626943005181 -0.205730398216184 0.7148 0.6025 3189668 PK04_103070 OCCCC1=CC(N(Cc2sc3ccccc3c2Cl)/C(=N\P(=O)(Oc4ccccc4)Oc5ccccc5)/C1)c6ccc(CN7CCCC7)cc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 D07 compound treatment -0.091 -0.0699 -0.16 0.203 0.212 0.58 0.103 0.138137305699482 0.284581175273955 0.4056 0.6066 3070432 PK04_103071 CC(C)C(=C)/C(=C/C[C@@H](OC(=O)c1ccncc1)c2cccc(OCCO)c2)/c3cnc4ccccc4c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 D08 compound treatment 0.143 0.164 0.39 0.367 0.376 1.03 -0.121 -0.0858626943005181 -0.176888540952058 0.7172 0.6421 3189669 PK04_103072 CN1C(=O)C2C(C3C(C4CC4)N(Cc5cc6OCOc6cc5Br)C2C=C3CCCO)C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 D09 compound treatment -0.105 -0.0839 -0.2 -0.429 -0.42 -1.15 0.19 0.225137305699482 0.46381271684388 -0.5125 -0.4069 3070433 PK04_103073 COCC(=C)/C(=C/C[C@@H](OC(=O)c1ccncc1)c2cccc(OCCO)c2)/c3cnc4ccccc4c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 D10 compound treatment -0.059 -0.0379 -0.09 -0.143 -0.134 -0.37 -0.121 -0.0858626943005181 -0.176888540952058 -0.3662 -0.8757 3189670 PK04_103074 NC(=O)N1C(=O)C2C(C3C(N(Cc4cc5OCOc5cc4Br)C2C=C3CCCO)c6ccc(CN7CCCC7)cc6)C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 D11 mock treatment 0.136 0.157 0.37 0.448 0.457 1.26 0.091 0.126137305699482 0.259859583333276 1.0883 0.8156 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 D12 mock treatment 0.1 0.121 0.28 0.077 0.0859 0.24 -0.024 0.0111373056994819 0.0229443272350994 0.3141 0.8471 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 D13 compound treatment 0.048 0.0691 0.16 -0.05 -0.0411 -0.11 0.08 0.115137305699482 0.23719812405432 0.1657 0.5364 3189671 PK04_103075 CCCCC(=C)/C(=C/C[C@@H](OC(=O)c1ccncc1)c2ccccc2OCCO)/c3cnc4ccccc4c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 D14 compound treatment -0.143 -0.122 -0.29 -0.114 -0.105 -0.29 0.133 0.168137305699482 0.346385155125654 -0.1322 -0.2474 3070434 PK04_103076 NC(=O)N1C(=O)C2C(C3C(N(Cc4sc5ccccc5c4Cl)C2C=C3CCCO)c6ccc(CN7CCCC7)cc6)C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 D15 mock treatment -0.13 -0.109 -0.26 0.172 0.181 0.5 -0.419 -0.383862694300518 -0.790808074145594 -0.3174 -0.3277 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 D16 mock treatment 0.04 0.0611 0.14 0.086 0.0949 0.26 -0.022 0.0131373056994819 0.027064592558546 0.2493 0.8333 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 D17 compound treatment 0.818 0.839 1.97 -0.078 -0.0691 -0.19 -0.148 -0.112862694300518 -0.232512122818587 0.8959 0.4487 3189672 PK04_103077 CC(C)C(=C)/C(=C/C[C@@H](OC(=O)c1ccncc1)c2ccccc2OCCO)/c3cnc4ccccc4c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 D18 compound treatment 0.0 0.0211 0.05 0.212 0.221 0.61 0.13 0.165137305699482 0.340204757140484 0.5756 0.825 3189673 PK04_103078 NC(=O)N1C(=O)C2C(C3C(N(Cc4cccc(OC(F)(F)F)c4)C2C=C3CCCO)c5cccs5)C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 D19 compound treatment -0.125 -0.104 -0.24 0.192 0.201 0.55 -0.37 -0.334862694300518 -0.689861573721153 -0.2206 -0.2406 3070435 PK04_103079 COCC(=C)/C(=C/C[C@@H](OC(=O)c1ccncc1)c2ccccc2OCCO)/c3cnc4ccccc4c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 D20 compound treatment -0.05 -0.0289 -0.07 0.103 0.112 0.31 0.286 0.321137305699482 0.661585452369314 0.5203 0.7101 3189674 PK04_103080 OCc1ccc(cc1)C2=CC(N(Cc3cccc(OC(F)(F)F)c3)CC2)c4cccs4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 D21 compound treatment 0.176 0.197 0.46 0.031 0.0399 0.11 -0.304 -0.268862694300518 -0.553892818047417 0.0113 0.0155 3189675 PK04_103081 CCCCC(=C)/C(=C/C[C@@H](OC(=O)c1ccncc1)c2ccc(CO)o2)/c3cnc4ccccc4c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 D22 compound treatment 0.111 0.132 0.31 0.061 0.0699 0.19 0.125 0.160137305699482 0.329904093831867 0.4809 0.9768 3070436 PK04_103082 NC(=O)N1C(=O)C2C(C3C(C4CC4)N(Cc5sc6ccccc6c5Cl)C2C=C3c7ccc(CO)cc7)C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 D23 compound treatment -0.118 -0.0969 -0.23 0.0 0.00894 0.02 -0.182 -0.146862694300518 -0.302556633317178 -0.2921 -0.7695 3189676 PK04_103083 CC(C)C(=C)/C(=C/C[C@@H](OC(=O)c1ccncc1)c2ccc(CO)o2)/c3cnc4ccccc4c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 D24 compound treatment 0.048 0.0691 0.16 -0.128 -0.119 -0.33 -0.115 -0.0798626943005181 -0.164527744981719 -0.19 -0.4742 3070437 PK04_103084 CN1CCC(=CC1C2CC2)CCCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 E01 mock treatment -0.167 -0.146 -0.34 0.235 0.244 0.67 0.111 0.146137305699482 0.301062236567742 0.3627 0.4472 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 E02 mock treatment 0.172 0.193 0.45 -0.105 -0.0961 -0.26 -0.219 -0.183862694300518 -0.378781541800939 -0.1088 -0.168 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 E03 compound treatment 0.087 0.108 0.25 -0.143 -0.134 -0.37 0.0 0.0351373056994819 0.072387511116458 -0.024 -0.053 3189677 PK04_103085 CCCCC(=C)C(=O)CC[C@H](OC(=O)c1ccccc1c2ccccc2C(=O)O)c3ccc(CO)o3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 E04 compound treatment -0.186 -0.165 -0.39 0.025 0.0339 0.09 -0.077 -0.0418626943005181 -0.0862427038362341 -0.2199 -0.5387 3070438 PK04_103086 CC(C)C(=C)/C(=C/C[C@H](OC(=O)C)c1ccc(CO)o1)/c2cnc3ccccc3c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 E05 compound treatment 0.114 0.135 0.32 0.051 0.0599 0.16 -0.184 -0.148862694300518 -0.306676898640624 0.1016 0.2154 3189678 PK04_103087 CC(C)C(=C)C(=O)CC[C@H](OC(=O)c1ccccc1c2ccccc2C(=O)O)c3ccc(CO)o3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 E06 compound treatment -0.235 -0.214 -0.5 0.0 0.00894 0.02 -0.028 0.0071373056994819 0.0147037965882063 -0.2678 -0.5314 3189679 PK04_103088 CCCCC(=C)/C(=C/C[C@H](OC(=O)C)c1ccc(CO)o1)/c2cnc3ccccc3c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 E07 compound treatment -0.026 -0.00488 -0.01 0.111 0.12 0.33 -0.2 -0.164862694300518 -0.339639021228197 -0.0124 -0.0263 3189680 PK04_103089 COCC(=C)C(=O)CC[C@H](OC(=O)c1ccccc1c2ccccc2C(=O)O)c3ccc(CO)o3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 E08 compound treatment -0.217 -0.196 -0.46 -0.417 -0.408 -1.12 0.333 0.368137305699482 0.758411687470308 -0.4755 -0.3325 3070490 PK04_103090 COCC(=C)/C(=C/C[C@H](OC(=O)C)c1ccccc1OCCO)/c2cnc3ccccc3c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 E09 mock treatment 0.083 0.104 0.24 -0.1 -0.0911 -0.25 0.174 0.209137305699482 0.430850594256308 0.2457 0.4426 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 E10 mock treatment -0.231 -0.21 -0.49 0.478 0.487 1.34 0.087 0.122137305699482 0.251619052686383 0.6327 0.4369 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 E11 compound treatment 0.143 0.164 0.39 -0.105 -0.0961 -0.26 0.042 0.0771373056994819 0.158913082908836 0.1623 0.3285 3187704 PK04_103091 CCCCC(=C)C(=O)CC[C@H](OC(=O)c1cccnc1)c2ccc(OCCO)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 E12 compound treatment -0.176 -0.155 -0.36 -0.208 -0.199 -0.55 0.158 0.193137305699482 0.397888471668735 -0.2964 -0.3858 3070491 PK04_103092 CC(C)C(=C)/C(=C/C[C@H](OC(=O)C)c1ccccc1OCCO)/c2cnc3ccccc3c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 E13 compound treatment 0.103 0.124 0.29 -0.086 -0.0771 -0.21 -0.209 -0.173862694300518 -0.358180215183706 -0.1605 -0.3157 3187705 PK04_103093 CC(C)C(=C)C(=O)CC[C@H](OC(=O)c1cccnc1)c2ccc(OCCO)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 E14 compound treatment -0.385 -0.364 -0.86 -0.278 -0.269 -0.74 -0.059 -0.0238626943005181 -0.0491603159252152 -0.9494 -0.8386 3187706 PK04_103094 CCCCC(=C)/C(=C/C[C@H](OC(=O)C)c1ccccc1OCCO)/c2cnc3ccccc3c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 E15 compound treatment -0.219 -0.198 -0.47 0.0 0.00894 0.02 -0.268 -0.232862694300518 -0.47972804222538 -0.5315 -0.7946 3070492 PK04_103095 COCC(=C)C(=O)CC[C@H](OC(=O)c1cccnc1)c2ccc(OCCO)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 E16 compound treatment -0.259 -0.238 -0.56 0.032 0.0409 0.11 -0.277 -0.241862694300518 -0.498269236180889 -0.5458 -0.7204 3187707 PK04_103096 COCC(=C)/C(=C/C[C@H](OC(=O)C)c1cccc(OCCO)c1)/c2cnc3ccccc3c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 E17 mock treatment -0.244 -0.223 -0.52 -0.233 -0.224 -0.62 -0.281 -0.245862694300518 -0.506509766827782 -0.9506 -0.9962 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 E18 mock treatment 0.65 0.671 1.58 0.154 0.163 0.45 -0.182 -0.146862694300518 -0.302556633317178 0.9953 0.5965 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 E19 compound treatment -0.1 -0.0789 -0.19 -0.235 -0.226 -0.62 0.048 0.0831373056994819 0.171273878879175 -0.3669 -0.5471 3070493 PK04_103097 CCCCC(=C)C(=O)CC[C@H](OC(=O)c1cccnc1)c2cccc(OCCO)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 E20 compound treatment -0.238 -0.217 -0.51 -0.136 -0.127 -0.35 -0.087 -0.0518626943005181 -0.106844030453467 -0.5578 -0.8891 3187708 PK04_103098 CC(C)C(=C)/C(=C/C[C@H](OC(=O)C)c1cccc(OCCO)c1)/c2cnc3ccccc3c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 E21 compound treatment -0.185 -0.164 -0.39 -0.15 -0.141 -0.39 -0.097 -0.0618626943005181 -0.1274453570707 -0.5199 -0.9263 3187709 PK04_103099 CC(C)C(=C)C(=O)CC[C@H](OC(=O)c1cccnc1)c2cccc(OCCO)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 E22 compound treatment -0.375 -0.354 -0.83 -0.391 -0.382 -1.05 -0.143 -0.107862694300518 -0.22221145950997 -1.215 -0.8946 3070494 PK04_103100 CCCCC(=C)/C(=C/C[C@H](OC(=O)C)c1cccc(OCCO)c1)/c2cnc3ccccc3c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 E23 compound treatment 0.143 0.164 0.39 -0.05 -0.0411 -0.11 -0.143 -0.107862694300518 -0.22221145950997 0.0295 0.0641 3187710 PK04_103101 COCC(=C)C(=O)CC[C@H](OC(=O)c1cccnc1)c2cccc(OCCO)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 E24 compound treatment -0.143 -0.122 -0.29 0.0 0.00894 0.02 -0.056 -0.0208626943005181 -0.0429799179400454 -0.1762 -0.6054 3187711 PK04_103102 COCC(=C)/C(=C/C[C@H](OC(=O)C)c1ccc(OCCO)cc1)/c2cnc3ccccc3c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 F01 mock treatment -0.192 -0.171 -0.4 0.067 0.0759 0.21 -0.045 -0.0098626943005181 -0.0203184586610893 -0.1233 -0.2721 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 F02 mock treatment -0.04 -0.0189 -0.04 0.0 0.00894 0.02 -0.222 -0.186862694300518 -0.384961939786109 -0.2337 -0.6019 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 F03 compound treatment -0.245 -0.224 -0.53 -0.412 -0.403 -1.11 -0.35 -0.314862694300518 -0.648658920486688 -1.318 -0.95 3070495 PK04_103103 COCC(=C)/C(=C/C[C@@H](OC(=O)c1ccncc1)c2ccc(CO)o2)/c3cnc4ccccc4c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 F04 compound treatment -0.373 -0.352 -0.83 0.286 0.295 0.81 0.967 1.00213730569948 2.06453579500286 1.1819 0.4993 3187712 PK04_103104 OCCCC1=CC(N(Cc2cc3OCOc3cc2Br)CC1)c4ccc(CN5CCCC5)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 F05 compound treatment -0.155 -0.134 -0.31 0.056 0.0649 0.18 -0.161 -0.125862694300518 -0.259293847420989 -0.2285 -0.5132 3070496 PK04_103105 CCCCC(=C)C(=O)CC[C@@H](OC(=O)C)c1ccc(OCCO)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 F06 compound treatment -0.481 -0.46 -1.08 0.2 0.209 0.57 -0.261 -0.225862694300518 -0.465307113593317 -0.5618 -0.4288 3187713 PK04_103106 CN1C(C2CC2)C3C4C(C1C=C3c5ccc(CO)cc5)C(=O)N(C(=O)N)C4=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 F07 compound treatment 0.103 0.124 0.29 0.0 0.00894 0.02 -0.194 -0.158862694300518 -0.327278225257857 -0.0062 -0.0141 3070497 PK04_103107 CC(C)C(=C)C(=O)CC[C@@H](OC(=O)C)c1ccc(OCCO)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 F08 compound treatment 0.286 0.307 0.72 0.143 0.152 0.42 0.474 0.509137305699482 1.04889039277329 1.2637 0.9429 3187714 PK04_103108 OCCCC1=CC(C2CC2)N(Cc3cc4OCOc4cc3Br)CC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 F09 mock treatment 0.0 0.0211 0.05 0.0 0.00894 0.02 0.071 0.106137305699482 0.21865693009881 0.1691 0.7497 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 F10 mock treatment -0.471 -0.45 -1.06 -0.478 -0.469 -1.29 -0.8 -0.764862694300518 -1.57571861826216 -2.2649 -0.9872 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 F11 compound treatment 0.0 0.0211 0.05 -0.13 -0.121 -0.33 -0.389 -0.353862694300518 -0.729004094293896 -0.5843 -0.7277 3187715 PK04_103109 COCC(=C)C(=O)CC[C@@H](OC(=O)C)c1ccc(OCCO)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 F12 compound treatment 0.167 0.188 0.44 -0.214 -0.205 -0.56 -0.259 -0.223862694300518 -0.46118684826987 -0.3361 -0.3944 3070498 PK04_103110 CC1C=C(CCCO)CCN1Cc2cccc(OC(F)(F)F)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 F13 compound treatment 0.296 0.317 0.75 0.0 0.00894 0.02 -0.083 -0.0478626943005181 -0.0986034998065738 0.388 0.5153 3187716 PK04_103111 CCCCC(=C)C(=O)CC[C@@H](OC(=O)C)c1cccc(OCCO)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 F14 compound treatment 0.18 0.201 0.47 -0.125 -0.116 -0.32 -0.245 -0.209862694300518 -0.432344991005744 -0.1606 -0.2243 3070499 PK04_103112 CN1CCC(=CC1c2cccs2)c3ccc(CO)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 F15 compound treatment -0.107 -0.0859 -0.2 -0.062 -0.0531 -0.15 -0.4 -0.364862694300518 -0.751665553572852 -0.6348 -0.8016 3187717 PK04_103113 CC(C)C(=C)C(=O)CC[C@@H](OC(=O)C)c1cccc(OCCO)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 F16 compound treatment -0.393 -0.372 -0.87 -0.045 -0.0361 -0.1 1.1 1.13513730569948 2.2316227148271 0.7261 0.3027 3187718 PK04_103114 CN1C(C2C3C(C1C=C2CCCO)C(=O)N(C(=O)N)C3=O)c4cccs4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 F17 mock treatment -0.122 -0.101 -0.24 -0.05 -0.0411 -0.11 -0.278 -0.242862694300518 -0.500329368842612 -0.491 -0.8688 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 F18 mock treatment -0.228 -0.207 -0.49 -0.391 -0.382 -1.05 -0.271 -0.235862694300518 -0.485908440210549 -1.1676 -0.9304 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 F19 compound treatment 0.378 0.399 0.94 -0.087 -0.0781 -0.21 -0.292 -0.256862694300518 -0.529171226106738 0.1127 0.1026 3070500 PK04_103115 COCC(=C)C(=O)CC[C@@H](OC(=O)C)c1cccc(OCCO)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 F20 compound treatment 0.067 0.0881 0.21 0.098 0.107 0.29 -0.273 -0.237862694300518 -0.490028705533996 0.0064 0.0106 3187719 PK04_103116 OCCCC1=CC(N(Cc2sc3ccccc3c2Cl)CC1)c4ccc(CN5CCCC5)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 F21 compound treatment 0.188 0.209 0.49 -0.16 -0.151 -0.42 -0.136 -0.100862694300518 -0.207790530877907 -0.0756 -0.1118 3070501 PK04_103117 CCCCC(=C)C(=O)CC[C@@H](OC(=O)C)c1ccccc1OCCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 F22 compound treatment 0.125 0.146 0.34 0.045 0.0539 0.15 -0.286 -0.250862694300518 -0.516810430136398 -0.0143 -0.0225 3187720 PK04_103118 OCc1ccc(cc1)C2=CC(C3CC3)N(Cc4sc5ccccc5c4Cl)CC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 F23 compound treatment -0.067 -0.0459 -0.11 0.125 0.134 0.37 -0.184 -0.148862694300518 -0.306676898640624 -0.0269 -0.0548 3187721 PK04_103119 CC(C)C(=C)C(=O)CC[C@@H](OC(=O)C)c1ccccc1OCCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 F24 compound treatment 0.0 0.0211 0.05 0.079 0.0879 0.24 0.136 0.171137305699482 0.352565553110823 0.3717 0.8639 3070502 PK04_103120 CN1C(C2C3C(C1C=C2c4ccc(CO)cc4)C(=O)N(C(=O)N)C3=O)c5cccs5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 G01 compound treatment -0.077 -0.0559 -0.13 0.211 0.22 0.6 0.4 0.435137305699482 0.896440575805768 0.7906 0.7259 3187722 PK04_103121 CCCCC(=C)C(=O)CC[C@H](OC(=O)c1cccnc1)c2ccccc2OCCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 G02 compound treatment 0.0 0.0211 0.05 0.188 0.197 0.54 -0.105 -0.0698626943005181 -0.143926418364486 0.258 0.459 3187723 PK04_103122 COCC(=C)/C(=C/C[C@H](OC(=O)c1ccncc1)c2ccccc2OCCO)/c3cnc4ccccc4c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 G03 mock treatment 0.292 0.313 0.74 0.1 0.109 0.3 0.0 0.0351373056994819 0.072387511116458 0.6399 0.8015 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 G04 mock treatment -0.214 -0.193 -0.45 -0.205 -0.196 -0.54 -0.174 -0.138862694300518 -0.286075572023392 -0.7382 -0.971 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 G05 compound treatment -0.16 -0.139 -0.33 0.235 0.244 0.67 0.333 0.368137305699482 0.758411687470308 0.6362 0.5982 3070503 PK04_103123 CC(C)C(=C)C(=O)CC[C@H](OC(=O)c1cccnc1)c2ccccc2OCCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 G06 compound treatment -0.261 -0.24 -0.56 -0.333 -0.324 -0.89 -0.421 -0.385862694300518 -0.794928339469041 -1.2988 -0.9837 3187724 PK04_103124 CC(C)C(=C)/C(=C/C[C@H](OC(=O)c1ccncc1)c2ccccc2OCCO)/c3cnc4ccccc4c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 G07 compound treatment -0.176 -0.155 -0.36 -0.167 -0.158 -0.43 -0.422 -0.386862694300518 -0.796988472130764 -0.9212 -0.9419 3070504 PK04_103125 COCC(=C)C(=O)CC[C@H](OC(=O)c1cccnc1)c2ccccc2OCCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 G08 compound treatment -0.062 -0.0409 -0.1 0.0 0.00894 0.02 0.0 0.0351373056994819 0.072387511116458 5.0E-4 0.0037 3187725 PK04_103126 CCCCC(=C)/C(=C/C[C@H](OC(=O)c1ccncc1)c2ccccc2OCCO)/c3cnc4ccccc4c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 G09 compound treatment -0.35 -0.329 -0.77 0.038 0.0469 0.13 -0.187 -0.151862694300518 -0.312857296625794 -0.5528 -0.6547 3187726 PK04_103127 CCCCC(=C)C(=O)CC[C@H](OC(=O)c1cccnc1)c2ccc(CO)o2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 G10 compound treatment -0.067 -0.0459 -0.11 0.269 0.278 0.76 -0.143 -0.107862694300518 -0.22221145950997 0.2503 0.3119 3070543 PK04_103128 COCC(=C)/C(=C/C[C@H](OC(=O)c1ccncc1)c2cccc(OCCO)c2)/c3cnc4ccccc4c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 G11 compound treatment 0.056 0.0771 0.18 0.087 0.0959 0.26 0.047 0.0821373056994819 0.169213746217452 0.3546 0.9797 3187727 PK04_103129 CC(C)C(=C)C(=O)CC[C@H](OC(=O)c1cccnc1)c2ccc(CO)o2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 G12 compound treatment -0.05 -0.0289 -0.07 -0.29 -0.281 -0.77 -0.333 -0.297862694300518 -0.613636665237392 -0.8394 -0.849 3187844 PK04_103130 CC(C)C(=C)/C(=C/C[C@H](OC(=O)c1ccncc1)c2cccc(OCCO)c2)/c3cnc4ccccc4c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 G13 compound treatment -0.03 -0.00888 -0.02 0.0 0.00894 0.02 0.2 0.235137305699482 0.484414043461113 0.2818 0.5804 3070544 PK04_103131 COCC(=C)C(=O)CC[C@H](OC(=O)c1cccnc1)c2ccc(CO)o2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 G14 compound treatment -0.217 -0.196 -0.46 0.059 0.0679 0.19 0.368 0.403137305699482 0.830516330630623 0.3212 0.3319 3187845 PK04_103132 CCCCC(=C)/C(=C/C[C@H](OC(=O)c1ccncc1)c2cccc(OCCO)c2)/c3cnc4ccccc4c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 G15 compound treatment -0.074 -0.0529 -0.12 0.35 0.359 0.99 0.208 0.243137305699482 0.500895104754899 0.7868 0.7068 3070545 PK04_103133 CCCCC(=C=CC[C@H](O)c1ccc(OCCO)cc1)CCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 G16 compound treatment -0.045 -0.0239 -0.06 0.0 0.00894 0.02 0.286 0.321137305699482 0.661585452369314 0.3637 0.5474 3187846 PK04_103134 COCC(=C)/C(=C/C[C@H](OC(=O)c1ccncc1)c2ccc(OCCO)cc2)/c3cnc4ccccc4c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 G17 compound treatment 0.0 0.0211 0.05 0.0 0.00894 0.02 -0.205 -0.169862694300518 -0.349939684536813 -0.1592 -0.4492 3070546 PK04_103135 CC(C)C(=C=CC[C@H](O)c1ccc(OCCO)cc1)CCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 G18 compound treatment -0.515 -0.494 -1.16 -0.269 -0.26 -0.71 -0.1 -0.0648626943005181 -0.133625755055869 -1.1605 -0.8468 3187847 PK04_103136 CC(C)C(=C)/C(=C/C[C@H](OC(=O)c1ccncc1)c2ccc(OCCO)cc2)/c3cnc4ccccc4c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 G19 mock treatment -0.562 -0.541 -1.27 -0.64 -0.631 -1.73 -0.341 -0.305862694300518 -0.630117726531179 -2.0995 -0.9368 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 G20 mock treatment 0.125 0.146 0.34 -0.097 -0.0881 -0.24 -0.056 -0.0208626943005181 -0.0429799179400454 0.0339 0.0803 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 G21 compound treatment 0.15 0.171 0.4 0.24 0.249 0.68 0.038 0.0731373056994819 0.150672552261942 0.7143 0.8842 3070547 PK04_103137 COCC(=C=CC[C@H](O)c1ccc(OCCO)cc1)CCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 G22 compound treatment 0.375 0.396 0.93 0.24 0.249 0.68 0.056 0.0911373056994819 0.187754940172961 1.0413 0.8892 3187848 PK04_103138 CCCCC(=C)/C(=C/C[C@H](OC(=O)c1ccncc1)c2ccc(OCCO)cc2)/c3cnc4ccccc4c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 G23 compound treatment -0.059 -0.0379 -0.09 0.097 0.106 0.29 0.3 0.335137305699482 0.69042730963344 0.5152 0.6828 3070548 PK04_103139 CCCCC(=C=CC[C@H](O)c1cccc(OCCO)c1)CCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 G24 compound treatment -0.391 -0.37 -0.87 -0.097 -0.0881 -0.24 -0.25 -0.214862694300518 -0.442645654314361 -0.8976 -0.8925 3187849 PK04_103140 COCC(=C)/C(=C/C[C@H](OC(=O)C)c1ccc(CO)o1)/c2cnc3ccccc3c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 H01 compound treatment -0.045 -0.0239 -0.06 -0.184 -0.175 -0.48 0.083 0.118137305699482 0.24337852203949 -0.1696 -0.313 3070549 PK04_103141 COCC(=C)C(=O)CC[C@@H](OC(=O)C)c1ccccc1OCCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 H02 compound treatment 0.213 0.234 0.55 0.034 0.0429 0.12 -0.054 -0.0188626943005181 -0.0388596526165988 0.3637 0.6441 3187850 PK04_103142 OCCCC1=CC(C2CC2)N(Cc3cccc(OC(F)(F)F)c3)CC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 H03 mock treatment 0.0 0.0211 0.05 0.2 0.209 0.57 0.0 0.0351373056994819 0.072387511116458 0.4019 0.6921 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 H04 mock treatment -0.625 -0.604 -1.42 -0.459 -0.45 -1.24 -0.103 -0.0678626943005181 -0.139806153041039 -1.6149 -0.8551 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 H05 compound treatment -0.417 -0.396 -0.93 0.025 0.0339 0.09 -0.327 -0.291862694300518 -0.601275869267053 -0.831 -0.747 3187851 PK04_103143 CCCCC(=C)C(=O)CC[C@@H](OC(=O)C)c1ccc(CO)o1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 H06 compound treatment -0.484 -0.463 -1.09 -0.448 -0.439 -1.21 -0.077 -0.0418626943005181 -0.0862427038362341 -1.375 -0.8449 3187852 PK04_103144 CN1C(C2C3C(C1C=C2CCCO)C(=O)N(C(=O)N)C3=O)c4ccc(CN5CCCC5)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 H07 compound treatment 0.0 0.0211 0.05 -0.296 -0.287 -0.79 -0.309 -0.273862694300518 -0.564193481356034 -0.7524 -0.7749 3070550 PK04_103145 CC(C)C(=C)C(=O)CC[C@@H](OC(=O)C)c1ccc(CO)o1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 H08 compound treatment 0.043 0.0641 0.15 -0.069 -0.0601 -0.17 0.091 0.126137305699482 0.259859583333276 0.1418 0.4138 3187853 PK04_103146 CC1C2C3C(C(C=C2CCCO)N1Cc4cccc(OC(F)(F)F)c4)C(=O)N(C(=O)N)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 H09 compound treatment 0.0 0.0211 0.05 0.038 0.0469 0.13 -0.174 -0.138862694300518 -0.286075572023392 -0.062 -0.1952 3070551 PK04_103147 COCC(=C)C(=O)CC[C@@H](OC(=O)C)c1ccc(CO)o1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 H10 compound treatment 0.111 0.132 0.31 -0.019 -0.0101 -0.03 -0.13 -0.0948626943005181 -0.195429734907568 0.0507 0.1376 3070552 PK04_103148 OCCCC1=CC(C2CC2)N(Cc3sc4ccccc4c3Cl)CC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 H11 compound treatment -0.316 -0.295 -0.69 0.103 0.112 0.31 -0.227 -0.191862694300518 -0.395262603094725 -0.4511 -0.5273 3187854 PK04_103149 CCCCC(=C)C(=O)CC[C@@H](OC(=O)c1ccccc1c2ccccc2C(=O)O)c3ccc(OCCO)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 H12 compound treatment -0.1 -0.0789 -0.19 -0.067 -0.0581 -0.16 0.083 0.118137305699482 0.24337852203949 -0.0587 -0.1702 3070553 PK04_103150 CN1CCC(=CC1c2cccs2)CCCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 H13 compound treatment 0.091 0.112 0.26 -0.103 -0.0941 -0.26 0.219 0.254137305699482 0.523556564033855 0.3053 0.4766 3187855 PK04_103151 CC(C)C(=C)C(=O)CC[C@@H](OC(=O)c1ccccc1c2ccccc2C(=O)O)c3ccc(OCCO)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 H14 compound treatment -0.05 -0.0289 -0.07 0.367 0.376 1.03 0.567 0.602137305699482 1.24048273031355 1.2734 0.7881 3187856 PK04_103152 OCCCC1=CC(N(Cc2cccc(OC(F)(F)F)c2)CC1)c3cccs3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 H15 compound treatment 0.091 0.112 0.26 0.071 0.0799 0.22 -0.242 -0.206862694300518 -0.426164593020574 0.0331 0.0604 3070554 PK04_103153 COCC(=C)C(=O)CC[C@@H](OC(=O)c1ccccc1c2ccccc2C(=O)O)c3ccc(OCCO)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 H16 compound treatment 0.13 0.151 0.36 -0.189 -0.18 -0.49 0.1 0.135137305699482 0.278400777288785 0.0803 0.1199 3187857 PK04_103154 NC(=O)N1C(=O)C2C(C3C(N(Cc4cccc(OC(F)(F)F)c4)C2C=C3CCCO)c5ccc(CN6CCCC6)cc5)C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 H17 compound treatment -0.148 -0.127 -0.3 0.175 0.184 0.51 -0.311 -0.275862694300518 -0.56831374667948 -0.2086 -0.2554 3187858 PK04_103155 CCCCC(=C)C(=O)CC[C@@H](OC(=O)c1ccccc1c2ccccc2C(=O)O)c3cccc(OCCO)c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 H18 compound treatment -0.148 -0.127 -0.3 0.188 0.197 0.54 0.038 0.0731373056994819 0.150672552261942 0.2271 0.357 3070555 PK04_103156 OCc1ccc(cc1)C2=CC(C3CC3)N(Cc4cc5OCOc5cc4Br)CC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 H19 mock treatment 0.0 0.0211 0.05 0.577 0.586 1.61 -0.225 -0.189862694300518 -0.391142337771279 0.7324 0.4418 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 H20 mock treatment -0.318 -0.297 -0.7 -0.25 -0.241 -0.66 0.409 0.444137305699482 0.914981769761277 -0.2574 -0.1938 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 H21 compound treatment 0.0 0.0211 0.05 -0.22 -0.211 -0.58 -0.217 -0.181862694300518 -0.374661276477493 -0.5225 -0.7548 3187859 PK04_103157 CC(C)C(=C)C(=O)CC[C@@H](OC(=O)c1ccccc1c2ccccc2C(=O)O)c3cccc(OCCO)c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 H22 compound treatment 0.167 0.188 0.44 0.0 0.00894 0.02 0.25 0.285137305699482 0.587420676547277 0.6088 0.8274 3070556 PK04_103158 NC(=O)N1C(=O)C2C(C3C(C4CC4)N(Cc5sc6ccccc6c5Cl)C2C=C3CCCO)C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 H23 compound treatment 0.0 0.0211 0.05 -0.179 -0.17 -0.47 -0.136 -0.100862694300518 -0.207790530877907 -0.3611 -0.7027 3187860 PK04_103159 COCC(=C)C(=O)CC[C@@H](OC(=O)c1ccccc1c2ccccc2C(=O)O)c3cccc(OCCO)c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 H24 compound treatment 0.111 0.132 0.31 0.545 0.554 1.52 0.167 0.202137305699482 0.416429665624245 1.2986 0.8074 3070597 PK04_103160 NC(=O)N1C(=O)C2C(C3C(C4CC4)N(Cc5cc6OCOc6cc5Br)C2C=C3c7ccc(CO)cc7)C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 I01 compound treatment 0.118 0.139 0.33 0.167 0.176 0.48 -0.258 -0.222862694300518 -0.459126715608147 0.203 0.2733 3187861 PK04_103161 CC(C)C(=C=CC[C@H](O)c1cccc(OCCO)c1)CCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 I02 compound treatment -0.059 -0.0379 -0.09 0.105 0.114 0.31 0.0 0.0351373056994819 0.072387511116458 0.1711 0.5131 3187862 PK04_103162 CC(C)C(=C=CC[C@@H](O)c1cccc(OCCO)c1)C[C@@H](O)c2ccccn2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 I03 compound treatment -0.156 -0.135 -0.32 -0.062 -0.0531 -0.15 0.222 0.257137305699482 0.529736962019025 0.0385 0.0606 3070598 PK04_103163 COCC(=C=CC[C@H](O)c1cccc(OCCO)c1)CCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 I04 compound treatment -0.315 -0.294 -0.69 -0.152 -0.143 -0.39 0.17 0.205137305699482 0.422610063609415 -0.3821 -0.4243 3187863 PK04_103164 CCCCC(=C=CC[C@@H](O)c1cccc(OCCO)c1)C[C@@H](O)c2ccccn2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 I05 mock treatment -0.227 -0.206 -0.48 -0.19 -0.181 -0.5 -0.104 -0.0688626943005181 -0.141866285702763 -0.6488 -0.9155 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 I06 mock treatment -0.125 -0.104 -0.24 -0.077 -0.0681 -0.19 -0.304 -0.268862694300518 -0.553892818047417 -0.5688 -0.8978 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 I07 compound treatment -0.091 -0.0699 -0.16 -0.048 -0.0391 -0.11 0.087 0.122137305699482 0.251619052686383 -0.0116 -0.0364 3070599 PK04_103165 CCCCC(=C=CC[C@H](O)c1ccccc1OCCO)CCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 I08 compound treatment -0.095 -0.0739 -0.17 0.0 0.00894 0.02 -0.25 -0.214862694300518 -0.442645654314361 -0.3417 -0.7176 3187864 PK04_103166 COCC(=C=CC[C@@H](O)c1ccc(OCCO)cc1)C[C@@H](O)c2ccccn2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 I09 compound treatment 0.08 0.101 0.24 -0.205 -0.196 -0.54 0.032 0.0671373056994819 0.138311756291603 -0.0938 -0.1551 3187865 PK04_103167 CC(C)C(=C=CC[C@H](O)c1ccccc1OCCO)CCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 I10 compound treatment 0.25 0.271 0.64 0.087 0.0959 0.26 0.261 0.296137305699482 0.610082135826233 0.8727 0.9474 3070600 PK04_103168 CC(C)C(=C=CC[C@@H](O)c1ccc(OCCO)cc1)C[C@@H](O)c2ccccn2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 I11 compound treatment 0.5 0.521 1.23 0.095 0.104 0.29 0.19 0.225137305699482 0.46381271684388 1.1405 0.8502 3187866 PK04_103169 COCC(=C=CC[C@H](O)c1ccccc1OCCO)CCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 I12 compound treatment 0.267 0.288 0.68 0.12 0.129 0.35 0.158 0.193137305699482 0.397888471668735 0.8256 0.9576 3187978 PK04_103170 CCCCC(=C=CC[C@@H](O)c1ccc(OCCO)cc1)C[C@@H](O)c2ccccn2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 I13 compound treatment -0.169 -0.148 -0.35 -0.2 -0.191 -0.52 -0.122 -0.0868626943005181 -0.178948673613781 -0.6073 -0.9275 3070601 PK04_103171 CCCCC(=C=CC[C@H](O)c1ccc(CO)o1)CCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 I14 compound treatment -0.413 -0.392 -0.92 0.15 0.159 0.44 -0.132 -0.0968626943005181 -0.199550000231014 -0.3953 -0.3803 3187979 PK04_103172 COCC(=C=CC[C@@H](O)c1ccccc1OCCO)C[C@@H](O)c2cc(Cl)cc(Cl)c2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 I15 compound treatment 0.114 0.135 0.32 0.118 0.127 0.35 -0.033 0.0021373056994819 0.00440313327958996 0.3874 0.821 3070602 PK04_103173 CC(C)C(=C=CC[C@H](O)c1ccc(CO)o1)CCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 I16 compound treatment -0.31 -0.289 -0.68 -0.094 -0.0851 -0.23 -0.205 -0.169862694300518 -0.349939684536813 -0.7293 -0.9124 3187980 PK04_103174 CC(C)C(=C=CC[C@@H](O)c1ccccc1OCCO)C[C@@H](O)c2cc(Cl)cc(Cl)c2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 I17 compound treatment -0.068 -0.0469 -0.11 -0.281 -0.272 -0.75 -0.298 -0.262862694300518 -0.541532022077078 -0.8079 -0.8691 3070603 PK04_103175 COCC(=C=CC[C@H](O)c1ccc(CO)o1)CCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 I18 compound treatment 0.474 0.495 1.16 0.185 0.194 0.53 -0.13 -0.0948626943005181 -0.195429734907568 0.8673 0.6694 3187981 PK04_103176 COCC(=C)/C(=C/C[C@H](OC(=O)c1ccncc1)c2ccc(CO)o2)/c3cnc4ccccc4c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 I19 compound treatment 0.105 0.126 0.3 0.273 0.282 0.77 -0.086 -0.0508626943005181 -0.104783897791744 0.5581 0.6674 3070604 PK04_103177 CCCCC(=C=CC[C@H](O)c1ccc(OCCO)cc1)C[C@H](O)COCc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 I20 compound treatment -0.429 -0.408 -0.96 -0.045 -0.0361 -0.1 -0.1 -0.0648626943005181 -0.133625755055869 -0.6883 -0.7068 3187982 PK04_103178 CC(C)C(=C)/C(=C/C[C@H](OC(=O)c1ccncc1)c2ccc(CO)o2)/c3cnc4ccccc4c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 I21 mock treatment 1.176 1.2 2.6 -0.14 -0.131 -0.36 -0.148 -0.112862694300518 -0.232512122818587 1.1575 0.4397 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 I22 mock treatment 0.333 0.354 0.83 -0.083 -0.0741 -0.2 0.278 0.313137305699482 0.645104391075528 0.7359 0.6858 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 I23 compound treatment 0.143 0.164 0.39 0.0 0.00894 0.02 0.0 0.0351373056994819 0.072387511116458 0.2789 0.7086 3187983 PK04_103179 CC(C)C(=C=CC[C@H](O)c1ccc(OCCO)cc1)C[C@H](O)COCc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 I24 compound treatment 0.063 0.0841 0.2 -0.174 -0.165 -0.45 -0.105 -0.0698626943005181 -0.143926418364486 -0.2307 -0.4477 3070605 PK04_103180 CCCCC(=C)/C(=C/C[C@H](OC(=O)c1ccncc1)c2ccc(CO)o2)/c3cnc4ccccc4c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 J01 compound treatment -0.262 -0.241 -0.57 -0.2 -0.191 -0.52 -0.379 -0.343862694300518 -0.708402767676663 -1.0393 -0.9915 3187984 PK04_103181 CCCCC(=C)C(=O)CC[C@@H](OC(=O)c1ccccc1c2ccccc2C(=O)O)c3ccccc3OCCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 J02 compound treatment -0.037 -0.0159 -0.04 0.063 0.0719 0.2 -0.348 -0.312862694300518 -0.644538655163241 -0.2796 -0.414 3187985 PK04_103182 NC(=O)N1C(=O)C2C(C3C(N(Cc4cc5OCOc5cc4Br)C2C=C3CCCO)c6cccs6)C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 J03 compound treatment -0.154 -0.133 -0.31 0.063 0.0719 0.2 -0.107 -0.0718626943005181 -0.148046683687932 -0.1518 -0.3811 3070606 PK04_103183 CC(C)C(=C)C(=O)CC[C@@H](OC(=O)c1ccccc1c2ccccc2C(=O)O)c3ccccc3OCCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 J04 compound treatment 0.0 0.0211 0.05 0.286 0.295 0.81 -0.043 -0.0078626943005181 -0.0161981933376428 0.4872 0.6 3187986 PK04_103184 CN1CCC(=CC1c2ccc(CN3CCCC3)cc2)CCCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 J05 mock treatment -0.473 -0.452 -1.06 -0.105 -0.0961 -0.26 0.41 0.445137305699482 0.917041902423 -0.2367 -0.1657 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 J06 mock treatment -0.325 -0.304 -0.71 -0.292 -0.283 -0.78 -0.491 -0.455862694300518 -0.93913762578967 -1.404 -0.9933 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 J07 compound treatment -0.136 -0.115 -0.27 -0.125 -0.116 -0.32 0.667 0.702137305699482 1.44649599648588 0.495 0.3287 3187987 PK04_103185 COCC(=C)C(=O)CC[C@@H](OC(=O)c1ccccc1c2ccccc2C(=O)O)c3ccccc3OCCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 J08 compound treatment 0.0 0.0211 0.05 -0.045 -0.0361 -0.1 -0.135 -0.0998626943005181 -0.205730398216184 -0.1473 -0.6303 3070607 PK04_103186 OCCCC1=CC(N(Cc2cccc(OC(F)(F)F)c2)CC1)c3ccc(CN4CCCC4)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 J09 compound treatment -0.111 -0.0899 -0.21 0.143 0.152 0.42 -0.136 -0.100862694300518 -0.207790530877907 -0.001 -0.002 3187988 PK04_103187 CCCCC(=C)C(=O)CC[C@@H](OC(=O)c1ccccc1c2ccccc2C(=O)O)c3ccc(CO)o3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 J10 compound treatment 0.133 0.154 0.36 0.043 0.0519 0.14 -0.176 -0.140862694300518 -0.290195837346838 0.1242 0.2556 3070608 PK04_103188 OCCCC1=CC(N(Cc2cc3OCOc3cc2Br)CC1)c4cccs4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 J11 compound treatment 0.2 0.221 0.52 0.435 0.444 1.22 -0.105 -0.0698626943005181 -0.143926418364486 0.9215 0.6908 3187989 PK04_103189 CC(C)C(=C)C(=O)CC[C@@H](OC(=O)c1ccccc1c2ccccc2C(=O)O)c3ccc(CO)o3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 J12 compound treatment -0.05 -0.0289 -0.07 0.026 0.0349 0.1 0.026 0.0611373056994819 0.125950960321263 0.0889 0.516 3070609 PK04_103190 CN1CCC(=CC1C2CC2)c3ccc(CO)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 J13 compound treatment -0.292 -0.271 -0.64 -0.2 -0.191 -0.52 0.778 0.813137305699482 1.67517072193717 0.2962 0.1586 3187990 PK04_103191 COCC(=C)C(=O)CC[C@@H](OC(=O)c1ccccc1c2ccccc2C(=O)O)c3ccc(CO)o3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 J14 compound treatment -0.179 -0.158 -0.37 -0.187 -0.178 -0.49 -0.241 -0.205862694300518 -0.424104460358851 -0.7418 -0.9937 3187991 PK04_103192 NC(=O)N1C(=O)C2C(C3C(C4CC4)N(Cc5cc6OCOc6cc5Br)C2C=C3CCCO)C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 J15 compound treatment -0.036 -0.0149 -0.04 0.118 0.127 0.35 -0.182 -0.146862694300518 -0.302556633317178 0.0065 0.014 3070610 PK04_103193 CCCCC(=C)C(=O)CC[C@@H](OC(=O)c1cccnc1)c2ccc(OCCO)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 J16 compound treatment 0.12 0.141 0.33 0.045 0.0539 0.15 0.087 0.122137305699482 0.251619052686383 0.4225 0.9556 3187992 PK04_103194 NC(=O)N1C(=O)C2C(C3C(C4CC4)N(Cc5cccc(OC(F)(F)F)c5)C2C=C3CCCO)C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 J17 compound treatment -0.25 -0.229 -0.54 0.0 0.00894 0.02 -0.213 -0.177862694300518 -0.366420745830599 -0.5082 -0.7798 3070654 PK04_103195 CC(C)C(=C)C(=O)CC[C@@H](OC(=O)c1cccnc1)c2ccc(OCCO)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 J18 compound treatment -0.037 -0.0159 -0.04 -0.091 -0.0821 -0.23 0.226 0.261137305699482 0.537977492665918 0.1589 0.2718 3187993 PK04_103196 CN1C(C2CC2)C3C4C(C1C=C3CCCO)C(=O)N(C(=O)N)C4=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 J19 compound treatment -0.292 -0.271 -0.64 -0.042 -0.0331 -0.09 -0.12 -0.0848626943005181 -0.174828408290335 -0.5213 -0.7815 3070655 PK04_103197 COCC(=C)C(=O)CC[C@@H](OC(=O)c1cccnc1)c2ccc(OCCO)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 J20 compound treatment 0.133 0.154 0.36 -0.038 -0.0291 -0.08 -0.278 -0.242862694300518 -0.500329368842612 -0.1256 -0.2017 3187994 PK04_103198 CS(=O)(=O)CCOC(=O)C1=CN(Cc2cccc(OC(F)(F)F)c2)C(C=C(CCCO)C=C1C(=O)OCCS(=O)(=O)C)C3CC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 J21 mock treatment -0.111 -0.0899 -0.21 -0.043 -0.0341 -0.09 0.105 0.140137305699482 0.288701440597402 -0.0094 -0.0255 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 J22 mock treatment -0.412 -0.391 -0.92 -0.429 -0.42 -1.15 -0.187 -0.151862694300518 -0.312857296625794 -1.3779 -0.9134 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 J23 compound treatment -0.109 -0.0879 -0.21 -0.136 -0.127 -0.35 0.0 0.0351373056994819 0.072387511116458 -0.2791 -0.6773 3187995 PK04_103199 CCCCC(=C)C(=O)CC[C@@H](OC(=O)c1cccnc1)c2cccc(OCCO)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 J24 compound treatment -0.111 -0.0899 -0.21 -0.053 -0.0441 -0.12 0.3 0.335137305699482 0.69042730963344 0.2066 0.2822 3070656 PK04_103200 CN1C=C(C(=O)OCCS(=O)(=O)C)C(=CC(=CC1c2cccs2)CCCO)C(=O)OCCS(=O)(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 K01 compound treatment -0.088 -0.0669 -0.16 0.316 0.325 0.89 0.167 0.202137305699482 0.416429665624245 0.6651 0.6666 3187996 PK04_103201 COCC(=C=CC[C@H](O)c1ccc(OCCO)cc1)C[C@H](O)COCc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 K02 compound treatment -0.053 -0.0319 -0.08 0.25 0.259 0.71 0.286 0.321137305699482 0.661585452369314 0.7495 0.7691 3187997 PK04_103202 COC(=O)c1ccc(OC)c(c1)/C(=C\C[C@@H](OC(=O)C)c2cccc(OCCO)c2)/C(=C)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 K03 compound treatment 0.208 0.229 0.54 0.25 0.259 0.71 0.226 0.261137305699482 0.537977492665918 1.0326 0.9908 3070657 PK04_103203 CCCCC(=C=CC[C@H](O)c1cccc(OCCO)c1)C[C@H](O)COCc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 K04 compound treatment -0.091 -0.0699 -0.16 0.121 0.13 0.36 0.231 0.266137305699482 0.548278155974534 0.4278 0.6341 3187998 PK04_103204 CCCCC(=C)/C(=C/C[C@@H](OC(=O)C)c1cccc(OCCO)c1)/c2cc(ccc2OC)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 K05 compound treatment -0.182 -0.161 -0.38 -0.083 -0.0741 -0.2 0.257 0.292137305699482 0.60184160517934 0.0115 0.0155 3070658 PK04_103205 CC(C)C(=C=CC[C@H](O)c1cccc(OCCO)c1)C[C@H](O)COCc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 K06 compound treatment 0.1 0.121 0.28 -0.269 -0.26 -0.71 -0.151 -0.115862694300518 -0.238692520803756 -0.3859 -0.4791 3187999 PK04_103206 COCC(=C)/C(=C/C[C@@H](OC(=O)C)c1ccc(OCCO)cc1)/c2cc(ccc2OC)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 K07 mock treatment -0.125 -0.104 -0.24 0.208 0.217 0.6 -0.207 -0.171862694300518 -0.35405994986026 -0.0013 -0.0018 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 K08 mock treatment -0.062 -0.0409 -0.1 0.115 0.124 0.34 -0.158 -0.122862694300518 -0.253113449435819 -0.005 -0.0116 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 K09 compound treatment 0.421 0.442 1.04 0.261 0.27 0.74 0.154 0.189137305699482 0.389647941021842 1.2537 0.9387 3188000 PK04_103207 COCC(=C=CC[C@H](O)c1cccc(OCCO)c1)C[C@H](O)COCc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 K10 compound treatment 0.125 0.146 0.34 0.037 0.0459 0.13 1.105 1.14013730569948 2.23635054817793 1.5625 0.6895 3070659 PK04_103208 COC(=O)c1ccc(OC)c(c1)/C(=C\C[C@@H](OC(=O)C)c2ccc(OCCO)cc2)/C(=C)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 K11 compound treatment 0.133 0.154 0.36 -0.037 -0.0281 -0.08 -0.236 -0.200862694300518 -0.413803797050235 -0.0741 -0.1334 3188108 PK04_103209 CCCCC(=C=CC[C@H](O)c1ccccc1OCCO)C[C@H](O)COCc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 K12 compound treatment -0.227 -0.206 -0.48 0.061 0.0699 0.19 0.1 0.135137305699482 0.278400777288785 -0.0079 -0.0134 3188109 PK04_103210 CCCCC(=C)/C(=C/C[C@@H](OC(=O)C)c1ccc(OCCO)cc1)/c2cc(ccc2OC)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 K13 compound treatment -0.148 -0.127 -0.3 0.381 0.39 1.07 0.286 0.321137305699482 0.661585452369314 0.8282 0.64 3070660 PK04_103211 CC(C)C(=C=CC[C@H](O)c1ccccc1OCCO)C[C@H](O)COCc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 K14 compound treatment 0.529 0.55 1.29 0.294 0.303 0.83 0.077 0.112137305699482 0.23101772606915 1.3611 0.8748 3188110 PK04_103212 COCC(=C=CC[C@@H](O)c1ccccc1OCCO)C[C@@H](O)c2ccccn2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 K15 mock treatment 0.0 0.0211 0.05 0.368 0.377 1.04 0.043 0.0781373056994819 0.160973215570559 0.7196 0.6858 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 K16 mock treatment -0.261 -0.24 -0.56 -0.185 -0.176 -0.48 -0.283 -0.247862694300518 -0.510630032151229 -0.8999 -0.9979 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 K17 compound treatment 0.696 0.717 1.69 -0.25 -0.241 -0.66 0.452 0.487137305699482 1.00356747421538 1.171 0.5652 3070661 PK04_103213 COCC(=C=CC[C@H](O)c1ccccc1OCCO)C[C@H](O)COCc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 K18 compound treatment 0.28 0.301 0.71 0.074 0.0829 0.23 0.019 0.0541373056994819 0.1115300316892 0.6049 0.804 3188111 PK04_103214 CC(C)C(=C=CC[C@@H](O)c1ccccc1OCCO)C[C@@H](O)c2ccccn2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 K19 compound treatment 0.053 0.0741 0.17 0.125 0.134 0.37 0.24 0.275137305699482 0.566819349930044 0.6404 0.9175 3188112 PK04_103215 CCCCC(=C=CC[C@H](O)c1ccc(OCCO)cc1)C[C@H](O)c2cc(Cl)cc(Cl)c2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 K20 compound treatment 0.2 0.221 0.52 -0.154 -0.145 -0.4 -0.2 -0.164862694300518 -0.339639021228197 -0.1259 -0.1706 3070662 PK04_103216 CCCCC(=C=CC[C@@H](O)c1ccccc1OCCO)C[C@@H](O)c2ccccn2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 K21 compound treatment 0.176 0.197 0.46 0.154 0.163 0.45 0.444 0.479137305699482 0.987086412921592 1.0961 0.9298 3188113 PK04_103217 CC(C)C(=C=CC[C@H](O)c1ccc(OCCO)cc1)C[C@H](O)c2cc(Cl)cc(Cl)c2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 K22 compound treatment 0.188 0.209 0.49 0.0 0.00894 0.02 0.316 0.351137305699482 0.723389432221013 0.7159 0.818 3188114 PK04_103218 COCC(=C=CC[C@@H](O)c1cccc(OCCO)c1)C[C@@H](O)c2ccccn2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 K23 mock treatment 0.133 0.154 0.36 0.065 0.0739 0.2 0.0 0.0351373056994819 0.072387511116458 0.3684 0.8733 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 K24 mock treatment -0.364 -0.343 -0.81 -0.257 -0.248 -0.68 -0.65 -0.614862694300518 -1.26669871900367 -1.5905 -0.9645 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 L01 compound treatment -0.227 -0.206 -0.48 0.05 0.0589 0.16 -0.111 -0.0758626943005181 -0.156287214334825 -0.2764 -0.5174 3070663 PK04_103219 CC(C)C(=C)C(=O)CC[C@@H](OC(=O)c1cccnc1)c2cccc(OCCO)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 L02 compound treatment 0.15 0.171 0.4 0.233 0.242 0.66 -0.025 0.0101373056994819 0.0208841945733762 0.6283 0.8081 3188115 PK04_103220 CS(=O)(=O)CCOC(=O)C1=CN(Cc2cc3OCOc3cc2Br)C(C=C(CCCO)C=C1C(=O)OCCS(=O)(=O)C)c4cccs4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 L03 compound treatment -0.308 -0.287 -0.67 0.267 0.276 0.76 0.226 0.261137305699482 0.537977492665918 0.3587 0.3122 3070664 PK04_103221 COCC(=C)C(=O)CC[C@@H](OC(=O)c1cccnc1)c2cccc(OCCO)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 L04 compound treatment 0.0 0.0211 0.05 0.026 0.0349 0.1 -0.128 -0.0928626943005181 -0.191309469584121 -0.0263 -0.1199 3188116 PK04_103222 CC1C=C(CCCO)C=C(C(=O)OCCS(=O)(=O)C)C(=CN1Cc2cccc(OC(F)(F)F)c2)C(=O)OCCS(=O)(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 L05 compound treatment -0.125 -0.104 -0.24 0.809 0.818 2.25 -0.056 -0.0208626943005181 -0.0429799179400454 1.1317 0.5005 3070665 PK04_103223 CCCCC(=C)C(=O)CC[C@@H](OC(=O)c1cccnc1)c2ccccc2OCCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 L06 compound treatment 0.207 0.228 0.54 0.333 0.342 0.94 0.034 0.0691373056994819 0.142432021615049 0.9345 0.8563 3188117 PK04_103224 CS(=O)(=O)CCOC(=O)C1=CN(Cc2sc3ccccc3c2Cl)C(C=C(CCCO)C=C1C(=O)OCCS(=O)(=O)C)C4CC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 L07 mock treatment -0.594 -0.573 -1.35 0.156 0.165 0.45 -0.241 -0.205862694300518 -0.424104460358851 -0.7613 -0.5131 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 L08 mock treatment -0.238 -0.217 -0.51 -0.556 -0.547 -1.5 -0.304 -0.268862694300518 -0.553892818047417 -1.4822 -0.8816 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 L09 compound treatment 0.105 0.126 0.3 -0.148 -0.139 -0.38 -0.24 -0.204862694300518 -0.422044327697128 -0.293 -0.4564 3188118 PK04_103225 CC(C)C(=C)C(=O)CC[C@@H](OC(=O)c1cccnc1)c2ccccc2OCCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 L10 compound treatment 0.667 0.688 1.62 0.813 0.822 2.26 0.32 0.355137305699482 0.731629962867906 2.6609 0.9261 3188119 PK04_103226 CS(=O)(=O)CCOC(=O)C1=CN(Cc2sc3ccccc3c2Cl)C(C=C(CCCO)C=C1C(=O)OCCS(=O)(=O)C)c4ccc(CN5CCCC5)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 L11 compound treatment -0.278 -0.257 -0.6 -0.031 -0.0221 -0.06 0.0 0.0351373056994819 0.072387511116458 -0.3421 -0.5593 3070666 PK04_103227 COCC(=C)C(=O)CC[C@@H](OC(=O)c1cccnc1)c2ccccc2OCCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 L12 compound treatment 0.053 0.0741 0.17 0.219 0.228 0.63 1.387 1.42213730569948 2.47347460935822 1.8903 0.7391 3188120 PK04_103228 CS(=O)(=O)CCOC(=O)C1=CN(Cc2cccc(OC(F)(F)F)c2)C(C=C(CCCO)C=C1C(=O)OCCS(=O)(=O)C)c3cccs3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 L13 compound treatment 0.2 0.221 0.52 0.286 0.295 0.81 0.091 0.126137305699482 0.259859583333276 0.9183 0.9206 3188121 PK04_103229 CCCCC(=C)C(=O)CC[C@@H](OC(=O)c1cccnc1)c2ccc(CO)o2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 L14 compound treatment -0.048 -0.0269 -0.06 -0.241 -0.232 -0.64 -0.123 -0.0878626943005181 -0.181008806275505 -0.5092 -0.7647 3188122 PK04_103230 CS(=O)(=O)CCOC(=O)C1=CN(Cc2cccc(OC(F)(F)F)c2)C(C=C(C=C1C(=O)OCCS(=O)(=O)C)c3ccc(CO)cc3)c4cccs4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 L15 mock treatment -0.391 -0.37 -0.87 -0.107 -0.0981 -0.27 -0.061 -0.0258626943005181 -0.0532805812486617 -0.6887 -0.7548 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 L16 mock treatment -0.321 -0.3 -0.71 -0.2 -0.191 -0.52 -0.1 -0.0648626943005181 -0.133625755055869 -0.7875 -0.8854 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 L17 compound treatment 1.382 1.4 2.79 0.077 0.0859 0.24 -0.068 -0.0328626943005181 -0.0677015098807247 1.7094 0.6098 3070709 PK04_103231 CC(C)C(=C)C(=O)CC[C@@H](OC(=O)c1cccnc1)c2ccc(CO)o2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 L18 compound treatment 0.0 0.0211 0.05 -0.216 -0.207 -0.57 0.121 0.156137305699482 0.321663563184974 -0.1141 -0.174 3188123 PK04_103232 CN1C=C(C(=O)OCCS(=O)(=O)C)C(=CC(=CC1c2cccs2)c3ccc(CO)cc3)C(=O)OCCS(=O)(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 L19 compound treatment -0.543 -0.522 -1.23 0.161 0.17 0.47 -0.119 -0.0838626943005181 -0.172768275628612 -0.539 -0.4068 3070710 PK04_103233 COCC(=C)C(=O)CC[C@@H](OC(=O)c1cccnc1)c2ccc(CO)o2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 L20 compound treatment 0.143 0.164 0.39 0.103 0.112 0.31 0.0 0.0351373056994819 0.072387511116458 0.4423 0.8865 3188124 PK04_103234 CS(=O)(=O)CCOC(=O)C1=CN(Cc2sc3ccccc3c2Cl)C(C=C(C=C1C(=O)OCCS(=O)(=O)C)c4ccc(CO)cc4)C5CC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 L21 compound treatment -0.053 -0.0319 -0.08 -0.107 -0.0981 -0.27 0.083 0.118137305699482 0.24337852203949 -0.0583 -0.1574 3070711 PK04_103235 CCCCC(=C=CC[C@@H](O)c1ccc(OCCO)cc1)CCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 L22 compound treatment 0.211 0.232 0.55 0.161 0.17 0.47 0.375 0.410137305699482 0.844937259262686 1.0727 0.9672 3188125 PK04_103236 CS(=O)(=O)CCOC(=O)C1=CN(Cc2cc3OCOc3cc2Br)C(C=C(CCCO)C=C1C(=O)OCCS(=O)(=O)C)c4ccc(CN5CCCC5)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 L23 mock treatment -0.1 -0.0789 -0.19 0.622 0.631 1.73 0.083 0.118137305699482 0.24337852203949 1.0343 0.5875 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 L24 mock treatment 0.25 0.271 0.64 0.091 0.0999 0.27 0.033 0.0681373056994819 0.140371888953326 0.6078 0.858 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 M01 compound treatment 0.121 0.142 0.33 0.188 0.197 0.54 -0.235 -0.199862694300518 -0.411743664388511 0.2677 0.3533 3070712 PK04_103237 COCC(=C=CC[C@H](O)c1ccc(OCCO)cc1)C[C@H](O)c2cc(Cl)cc(Cl)c2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 M02 compound treatment 0.449 0.47 1.11 -0.056 -0.0471 -0.13 -0.171 -0.135862694300518 -0.279895174038222 0.4023 0.3504 3188126 PK04_103238 COC(=O)c1ccc(OC)c(c1)/C(=C\C[C@@H](OC(=O)c2ccncc2)c3ccc(OCCO)cc3)/C(=C)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 M03 compound treatment 0.276 0.297 0.7 0.375 0.384 1.05 -0.033 0.0021373056994819 0.00440313327958996 1.0152 0.8022 3070713 PK04_103239 CCCCC(=C=CC[C@H](O)c1cccc(OCCO)c1)C[C@H](O)c2cc(Cl)cc(Cl)c2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 M04 compound treatment 0.034 0.0551 0.13 0.097 0.106 0.29 -0.189 -0.153862694300518 -0.316977561949241 0.0599 0.1333 3188127 PK04_103240 CCCCC(=C)/C(=C/C[C@@H](OC(=O)c1ccncc1)c2ccc(OCCO)cc2)/c3cc(ccc3OC)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 M05 compound treatment -0.375 -0.354 -0.83 -0.216 -0.207 -0.57 -0.254 -0.218862694300518 -0.450886184961254 -1.0694 -0.9682 3188128 PK04_103241 CC(C)C(=C=CC[C@H](O)c1cccc(OCCO)c1)C[C@H](O)c2cc(Cl)cc(Cl)c2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 M06 compound treatment -0.25 -0.229 -0.54 0.02 0.0289 0.08 -0.069 -0.0338626943005181 -0.0697616425424479 -0.3052 -0.5562 3070714 PK04_103242 COCC(=C)/C(=C/C[C@@H](OC(=O)C)c1ccc(CO)o1)/c2cc(ccc2OC)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 M07 compound treatment -0.263 -0.242 -0.57 -0.05 -0.0411 -0.11 1.821 1.85613730569948 2.75311869538967 1.1959 0.425 3188237 PK04_103243 COCC(=C=CC[C@H](O)c1cccc(OCCO)c1)C[C@H](O)c2cc(Cl)cc(Cl)c2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 M08 compound treatment -0.282 -0.261 -0.61 0.5 0.509 1.4 0.37 0.405137305699482 0.83463659595407 0.9349 0.5372 3070715 PK04_103244 COC(=O)c1ccc(OC)c(c1)/C(=C\C[C@@H](OC(=O)C)c2ccc(CO)o2)/C(=C)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 M09 mock treatment 0.182 0.203 0.48 -0.545 -0.536 -1.47 -0.357 -0.321862694300518 -0.663079849118751 -0.9574 -0.5683 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 M10 mock treatment -0.2 -0.179 -0.42 -0.16 -0.151 -0.42 -0.268 -0.232862694300518 -0.47972804222538 -0.7596 -0.9978 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 M11 compound treatment 0.4 0.421 0.99 0.3 0.309 0.85 0.227 0.262137305699482 0.540037625327641 1.3739 0.973 3188238 PK04_103245 CCCCC(=C=CC[C@H](O)c1ccccc1OCCO)C[C@H](O)c2cc(Cl)cc(Cl)c2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 M12 compound treatment -0.125 -0.104 -0.24 -0.182 -0.173 -0.48 -0.25 -0.214862694300518 -0.442645654314361 -0.6712 -0.967 3188239 PK04_103246 COCC(=C)/C(=C/C[C@@H](OC(=O)c1ccncc1)c2ccccc2OCCO)/c3cc(ccc3OC)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 M13 mock treatment -0.545 -0.524 -1.23 -0.421 -0.412 -1.13 -0.492 -0.456862694300518 -0.941197758451393 -1.9086 -0.994 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 M14 mock treatment -0.683 -0.662 -1.56 -0.312 -0.303 -0.83 -0.478 -0.442862694300518 -0.912355901187267 -1.9065 -0.9592 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 M15 compound treatment 0.742 0.763 1.8 -0.236 -0.227 -0.62 -0.267 -0.231862694300518 -0.477667909563656 0.4005 0.2044 3070716 PK04_103247 CC(C)C(=C=CC[C@H](O)c1ccccc1OCCO)C[C@H](O)c2cc(Cl)cc(Cl)c2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 M16 compound treatment -0.103 -0.0819 -0.19 0.167 0.176 0.48 -0.043 -0.0078626943005181 -0.0161981933376428 0.1586 0.3045 3188240 PK04_103248 CCCCC(=C)/C(=C/C[C@@H](OC(=O)C)c1ccc(CO)o1)/c2cc(ccc2OC)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 M17 compound treatment -0.333 -0.312 -0.73 0.0 0.00894 0.02 -0.059 -0.0238626943005181 -0.0491603159252152 -0.4378 -0.595 3070717 PK04_103249 COCC(=C=CC[C@H](O)c1ccccc1OCCO)C[C@H](O)c2cc(Cl)cc(Cl)c2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 M18 compound treatment -0.05 -0.0289 -0.07 -0.135 -0.126 -0.35 0.048 0.0831373056994819 0.171273878879175 -0.1403 -0.3577 3188241 PK04_103250 COCC(=C)/C(=C/C[C@@H](OC(=O)C)c1ccccc1OCCO)/c2cc(ccc2OC)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 M19 compound treatment -0.067 -0.0459 -0.11 -0.091 -0.0821 -0.23 0.147 0.182137305699482 0.375227012389779 0.0241 0.0536 3188242 PK04_103251 CCCCC(=C=CC[C@H](O)c1ccc(OCCO)cc1)C[C@H](O)c2ccccn2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 M20 compound treatment 0.839 0.86 2.02 0.9 0.909 2.5 2.64 2.67513730569948 3.11412044002516 4.4081 0.985 3070718 PK04_103252 COC(=O)c1ccc(OC)c(c1)/C(=C\C[C@@H](OC(=O)C)c2ccccc2OCCO)/C(=C)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 M21 compound treatment 0.0 0.0211 0.05 -0.042 -0.0331 -0.09 -0.115 -0.0798626943005181 -0.164527744981719 -0.1187 -0.6109 3188243 PK04_103253 CC(C)C(=C=CC[C@H](O)c1ccc(OCCO)cc1)C[C@H](O)c2ccccn2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 M22 compound treatment -0.059 -0.0379 -0.09 -0.095 -0.0861 -0.24 -0.217 -0.181862694300518 -0.374661276477493 -0.4043 -0.8946 3188244 PK04_103254 CCCCC(=C)/C(=C/C[C@@H](OC(=O)C)c1ccccc1OCCO)/c2cc(ccc2OC)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 M23 compound treatment 0.2 0.221 0.52 -0.091 -0.0821 -0.23 -0.094 -0.0588626943005181 -0.12126495908553 0.1001 0.1727 3188245 PK04_103255 COCC(=C=CC[C@H](O)c1ccc(OCCO)cc1)C[C@H](O)c2ccccn2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 M24 compound treatment -0.158 -0.137 -0.32 0.25 0.259 0.71 -0.105 -0.0698626943005181 -0.143926418364486 0.1418 0.1785 3070768 PK04_103256 COCC(=C)/C(=C/C[C@@H](OC(=O)C)c1cccc(OCCO)c1)/c2cc(ccc2OC)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 N01 compound treatment -0.12 -0.0989 -0.23 -0.133 -0.124 -0.34 -0.088 -0.0528626943005181 -0.10890416311519 -0.394 -0.9231 3188246 PK04_103257 CC(C)C(=C=CC[C@@H](O)c1ccc(OCCO)cc1)CCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 N02 compound treatment -0.167 -0.146 -0.34 0.063 0.0719 0.2 -0.189 -0.153862694300518 -0.316977561949241 -0.267 -0.5264 3188247 PK04_103258 CN1C=C(C(=O)OCCS(=O)(=O)C)C(=CC(=CC1C2CC2)CCCO)C(=O)OCCS(=O)(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 N03 compound treatment 0.04 0.0611 0.14 0.176 0.185 0.51 -0.237 -0.201862694300518 -0.415863929711958 0.1363 0.2028 3070772 PK04_103259 COCC(=C=CC[C@@H](O)c1ccc(OCCO)cc1)CCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 N04 compound treatment 0.192 0.213 0.5 0.182 0.191 0.52 -0.291 -0.255862694300518 -0.527111093445015 0.288 0.3211 3188248 PK04_103260 CS(=O)(=O)CCOC(=O)C1=CN(Cc2cc3OCOc3cc2Br)C(C=C(CCCO)C=C1C(=O)OCCS(=O)(=O)C)C4CC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 N05 compound treatment -0.172 -0.151 -0.35 -0.15 -0.141 -0.39 0.289 0.324137305699482 0.667765850354484 -0.0432 -0.0508 3188249 PK04_103261 CCCCC(=C=CC[C@@H](O)c1cccc(OCCO)c1)CCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 N06 compound treatment 0.0 0.0211 0.05 0.16 0.169 0.46 -0.02 0.0151373056994819 0.0311848578819925 0.3147 0.6726 3188250 PK04_103262 CS(=O)(=O)CCOC(=O)C1=CN(Cc2cc3OCOc3cc2Br)C(C=C(C=C1C(=O)OCCS(=O)(=O)C)c4ccc(CO)cc4)C5CC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 N07 compound treatment 0.077 0.0981 0.23 0.0 0.00894 0.02 0.367 0.402137305699482 0.8284561979689 0.6258 0.7273 3070060 PK04_103263 CC(C)C(=C=CC[C@@H](O)c1cccc(OCCO)c1)CCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 N08 compound treatment 0.067 0.0881 0.21 0.0 0.00894 0.02 0.414 0.449137305699482 0.925282433069894 0.6681 0.7043 3188251 PK04_103264 CS(=O)(=O)CCOC(=O)C1=CN(Cc2cccc(OC(F)(F)F)c2)C(C=C(CCCO)C=C1C(=O)OCCS(=O)(=O)C)c3ccc(CN4CCCC4)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 N09 mock treatment 0.063 0.0841 0.2 0.0 0.00894 0.02 -0.191 -0.155862694300518 -0.321097827272687 -0.057 -0.1507 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 N10 mock treatment -0.375 -0.354 -0.83 -0.227 -0.218 -0.6 -0.437 -0.401862694300518 -0.827890462056613 -1.3046 -0.9897 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 N11 compound treatment 0.176 0.197 0.46 0.273 0.282 0.77 0.2 0.235137305699482 0.484414043461113 0.9947 0.9708 3070061 PK04_103265 COCC(=C=CC[C@@H](O)c1cccc(OCCO)c1)CCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 N12 compound treatment -0.1 -0.0789 -0.19 -0.133 -0.124 -0.34 -0.192 -0.156862694300518 -0.323157959934411 -0.4905 -0.9713 3188252 PK04_103266 CN1C=C(C(=O)OCCS(=O)(=O)C)C(=CC(=CC1C2CC2)c3ccc(CO)cc3)C(=O)OCCS(=O)(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 N13 mock treatment 0.19 0.211 0.5 -0.062 -0.0531 -0.15 0.068 0.103137305699482 0.212476532113641 0.3252 0.5813 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 N14 mock treatment -0.708 -0.687 -1.62 -0.562 -0.553 -1.52 -0.5 -0.464862694300518 -0.957678819745179 -2.3632 -0.9781 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 N15 compound treatment -0.222 -0.201 -0.47 0.294 0.303 0.83 -0.017 0.0181373056994819 0.0373652558671624 0.2293 0.2394 3070062 PK04_103267 CCCCC(=C=CC[C@@H](O)c1ccccc1OCCO)CCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 N16 compound treatment -0.208 -0.187 -0.44 -0.273 -0.264 -0.73 -0.174 -0.138862694300518 -0.286075572023392 -0.8379 -0.9359 3188253 PK04_103268 COP(=O)(OC)/N=C\1/CC(=CC(N1C)c2cccs2)c3ccc(CO)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 N17 compound treatment -0.111 -0.0899 -0.21 0.0 0.00894 0.02 0.417 0.452137305699482 0.931462831055063 0.4299 0.4499 3070063 PK04_103269 CC(C)C(=C=CC[C@@H](O)c1ccccc1OCCO)CCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 N18 compound treatment 0.2 0.221 0.52 -0.043 -0.0341 -0.09 0.0 0.0351373056994819 0.072387511116458 0.2881 0.54 3188254 PK04_103270 CN1C=C(C(=O)OCCS(=O)(=O)C)C(=CC(=CC1c2ccc(CN3CCCC3)cc2)CCCO)C(=O)OCCS(=O)(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 N19 compound treatment 0.077 0.0981 0.23 0.1 0.109 0.3 0.636 0.671137305699482 1.38263188397246 1.1044 0.7705 3070064 PK04_103271 COCC(=C=CC[C@@H](O)c1ccccc1OCCO)CCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 N20 compound treatment 0.533 0.554 1.3 0.115 0.124 0.34 0.158 0.193137305699482 0.397888471668735 1.1789 0.8392 3188255 PK04_103272 COP(=O)(OC)/N=C\1/CC(=CC(C2CC2)N1Cc3sc4ccccc4c3Cl)CCCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 N21 compound treatment -0.059 -0.0379 -0.09 -0.174 -0.165 -0.45 0.0 0.0351373056994819 0.072387511116458 -0.2715 -0.5803 3070065 PK04_103273 CCCCC(=C=CC[C@@H](O)c1ccc(CO)o1)CCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 N22 compound treatment 0.059 0.0801 0.19 -0.074 -0.0651 -0.18 0.0 0.0351373056994819 0.072387511116458 0.0474 0.1758 3188256 PK04_103274 COP(=O)(OC)/N=C\1/CC(=CC(N1Cc2sc3ccccc3c2Cl)c4ccc(CN5CCCC5)cc4)CCCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 N23 compound treatment -0.053 -0.0319 -0.08 0.545 0.554 1.52 -0.05 -0.0148626943005181 -0.0306191219697057 0.8178 0.5365 3070066 PK04_103275 CC(C)C(=C=CC[C@@H](O)c1ccc(CO)o1)CCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 N24 compound treatment -0.095 -0.0739 -0.17 -0.172 -0.163 -0.45 -0.08 -0.0448626943005181 -0.0924231018214039 -0.4124 -0.8427 3188257 PK04_103276 COP(=O)(OC)/N=C\1/CC(=CC(N1C)c2cccs2)CCCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 O01 compound treatment 0.08 0.101 0.24 0.35 0.359 0.99 0.182 0.217137305699482 0.447331655550094 0.965 0.8703 3188258 PK04_103277 CCCCC(=C=CC[C@H](O)c1cccc(OCCO)c1)C[C@H](O)c2ccccn2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 O02 compound treatment 0.095 0.116 0.27 0.053 0.0619 0.17 0.125 0.160137305699482 0.329904093831867 0.4464 0.9687 3070067 PK04_103278 CC(C)C(=C)/C(=C/C[C@@H](OC(=O)C)c1ccc(OCCO)cc1)/c2cnc3ccccc3c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 O03 compound treatment -0.185 -0.164 -0.39 0.136 0.145 0.4 -0.107 -0.0718626943005181 -0.148046683687932 -0.0781 -0.1362 3188259 PK04_103279 CC(C)C(=C=CC[C@H](O)c1cccc(OCCO)c1)C[C@H](O)c2ccccn2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 O04 compound treatment 0.095 0.116 0.27 0.333 0.342 0.94 0.167 0.202137305699482 0.416429665624245 0.9406 0.8845 3188369 PK04_103280 CCCCC(=C)/C(=C/C[C@@H](OC(=O)C)c1ccc(OCCO)cc1)/c2cnc3ccccc3c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 O05 compound treatment -0.036 -0.0149 -0.04 -0.069 -0.0601 -0.17 -0.035 1.37305699481893E-4 2.82867956143409E-4 -0.1153 -0.6836 3070068 PK04_103281 COCC(=C=CC[C@H](O)c1cccc(OCCO)c1)C[C@H](O)c2ccccn2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 O06 compound treatment 0.037 0.0581 0.14 0.538 0.547 1.5 -0.241 -0.205862694300518 -0.424104460358851 0.7018 0.4477 3188370 PK04_103282 COCC(=C)/C(=C/C[C@@H](OC(=O)c1ccncc1)c2ccc(CO)o2)/c3cc(ccc3OC)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 O07 compound treatment -0.4 -0.379 -0.89 -0.174 -0.165 -0.45 -0.476 -0.440862694300518 -0.908235635863821 -1.3008 -0.9629 3070069 PK04_103283 CCCCC(=C=CC[C@H](O)c1ccccc1OCCO)C[C@H](O)c2ccccn2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 O08 compound treatment 0.125 0.146 0.34 0.536 0.545 1.5 -0.15 -0.114862694300518 -0.236632388142033 0.9263 0.5959 3188371 PK04_103284 COC(=O)c1ccc(OC)c(c1)/C(=C\C[C@@H](OC(=O)c2ccncc2)c3ccc(CO)o3)/C(=C)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 O09 compound treatment 0.235 0.256 0.6 0.154 0.163 0.45 0.158 0.193137305699482 0.397888471668735 0.8361 0.9841 3188372 PK04_103285 CC(C)C(=C=CC[C@H](O)c1ccccc1OCCO)C[C@H](O)c2ccccn2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 O10 compound treatment 0.063 0.0841 0.2 0.094 0.103 0.28 0.278 0.313137305699482 0.645104391075528 0.65 0.8884 3070070 PK04_103286 CCCCC(=C)/C(=C/C[C@@H](OC(=O)c1ccncc1)c2ccc(CO)o2)/c3cc(ccc3OC)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 O11 mock treatment -0.187 -0.166 -0.39 -0.08 -0.0711 -0.2 -0.37 -0.334862694300518 -0.689861573721153 -0.7363 -0.902 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 O12 mock treatment -1.0 -0.979 -2.3 -1.333 -1.32 -3.64 -1.429 -1.39386269430052 -2.8715420624861 -5.0879 -0.9831 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 O13 compound treatment 0.208 0.229 0.54 -0.364 -0.355 -0.98 -0.273 -0.237862694300518 -0.490028705533996 -0.535 -0.4394 3188373 PK04_103287 COCC(=C=CC[C@H](O)c1ccccc1OCCO)C[C@H](O)c2ccccn2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 O14 compound treatment -0.083 -0.0619 -0.15 0.571 0.58 1.59 0.458 0.493137305699482 1.01592827018572 1.4225 0.7505 3188374 PK04_103288 COC(=O)c1ccc(OC)c(c1)/C(=C\C[C@@H](OC(=O)c2ccncc2)c3ccccc3OCCO)/C(=C)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 O15 compound treatment 0.167 0.188 0.44 0.238 0.247 0.68 0.333 0.368137305699482 0.758411687470308 1.0851 0.9778 3070071 PK04_103289 CCCCC(=C)/C(=C/C[C@H](OC(=O)C)c1ccc(OCCO)cc1)/c2cc(ccc2OC)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 O16 compound treatment 0.7 0.721 1.7 -0.031 -0.0221 -0.06 0.417 0.452137305699482 0.931462831055063 1.4822 0.7655 3188375 PK04_103290 CCCCC(=C)/C(=C/C[C@@H](OC(=O)c1ccncc1)c2ccccc2OCCO)/c3cc(ccc3OC)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 O17 compound treatment 0.485 0.506 1.19 0.731 0.74 2.03 -0.322 -0.286862694300518 -0.590975205958436 1.5201 0.6258 3070072 PK04_103291 COC(=O)c1ccc(OC)c(c1)/C(=C\C[C@H](OC(=O)C)c2ccc(OCCO)cc2)/C(=C)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 O18 compound treatment 0.111 0.132 0.31 0.321 0.33 0.91 -0.083 -0.0478626943005181 -0.0986034998065738 0.6459 0.6704 3188376 PK04_103292 COCC(=C)/C(=C/C[C@@H](OC(=O)c1ccncc1)c2cccc(OCCO)c2)/c3cc(ccc3OC)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 O19 compound treatment 0.143 0.164 0.39 0.24 0.249 0.68 -0.263 -0.227862694300518 -0.469427378916763 0.3468 0.379 3188377 PK04_103293 COCC(=C)/C(=C/C[C@H](OC(=O)C)c1ccc(OCCO)cc1)/c2cc(ccc2OC)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 O20 compound treatment 0.0 0.0211 0.05 0.25 0.259 0.71 -0.333 -0.297862694300518 -0.613636665237392 0.0852 0.0905 3070073 PK04_103294 COC(=O)c1ccc(OC)c(c1)/C(=C\C[C@@H](OC(=O)c2ccncc2)c3cccc(OCCO)c3)/C(=C)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 O21 compound treatment -0.059 -0.0379 -0.09 0.036 0.0449 0.12 0.211 0.246137305699482 0.507075502740069 0.3126 0.5904 3188378 PK04_103295 CCCCC(=C)/C(=C/C[C@H](OC(=O)C)c1cccc(OCCO)c1)/c2cc(ccc2OC)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 O22 compound treatment 0.333 0.354 0.83 0.034 0.0429 0.12 0.263 0.298137305699482 0.614202401149679 0.9037 0.8675 3188379 PK04_103296 CCCCC(=C)/C(=C/C[C@@H](OC(=O)c1ccncc1)c2cccc(OCCO)c2)/c3cc(ccc3OC)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 O23 compound treatment 0.4 0.421 0.99 0.533 0.542 1.49 0.16 0.195137305699482 0.402008736992182 1.6638 0.9076 3070074 PK04_103297 COC(=O)c1ccc(OC)c(c1)/C(=C\C[C@H](OC(=O)C)c2cccc(OCCO)c2)/C(=C)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 O24 compound treatment 0.773 0.794 1.87 0.034 0.0429 0.12 0.045 0.0801373056994819 0.165093480894005 1.242 0.661 3188380 PK04_103298 COCC(=C)/C(=C/C[C@@H](OC(=O)c1ccncc1)c2ccc(OCCO)cc2)/c3cc(ccc3OC)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 P01 compound treatment -0.115 -0.0939 -0.22 -0.167 -0.158 -0.43 0.238 0.273137305699482 0.562699084606597 -0.0534 -0.0717 3070075 PK04_103299 COCC(=C=CC[C@@H](O)c1ccc(CO)o1)CCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 P02 compound treatment -0.217 -0.196 -0.46 -0.207 -0.198 -0.54 -0.267 -0.231862694300518 -0.477667909563656 -0.856 -0.9974 3188381 PK04_103300 COP(=O)(OC)/N=C\1/CC(=CC(C2CC2)N1C)c3ccc(CO)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 P03 compound treatment -0.067 -0.0459 -0.11 0.154 0.163 0.45 -0.108 -0.0728626943005181 -0.150106816349656 0.1095 0.2261 3188382 PK04_103301 CCCCC(=C=CC[C@@H](O)c1ccc(OCCO)cc1)C[C@@H](O)COCc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 P04 compound treatment -0.115 -0.0939 -0.22 -0.583 -0.574 -1.58 -0.238 -0.202862694300518 -0.417924062373681 -1.2795 -0.777 3070118 PK04_103302 COP(=O)(OC)/N=C\1/CC(=CC(C2CC2)N1Cc3cc4OCOc4cc3Br)CCCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 P05 compound treatment -0.107 -0.0859 -0.2 0.366 0.375 1.03 -0.048 -0.0128626943005181 -0.0264988566462592 0.4629 0.4407 3188383 PK04_103303 CC(C)C(=C=CC[C@@H](O)c1ccc(OCCO)cc1)C[C@@H](O)COCc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 P06 compound treatment 0.032 0.0531 0.12 0.265 0.274 0.75 0.125 0.160137305699482 0.329904093831867 0.6972 0.8387 3070119 PK04_103304 COP(=O)(OC)/N=C\1/CC(=CC(C2CC2)N1Cc3cccc(OC(F)(F)F)c3)CCCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 P07 compound treatment 0.074 0.0951 0.22 -0.172 -0.163 -0.45 0.0 0.0351373056994819 0.072387511116458 -0.0877 -0.1733 3188384 PK04_103305 COCC(=C=CC[C@@H](O)c1ccc(OCCO)cc1)C[C@@H](O)COCc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 P08 compound treatment 0.1 0.121 0.28 0.286 0.295 0.81 0.296 0.331137305699482 0.682186778986547 1.0263 0.9355 3188385 PK04_103306 COP(=O)(OC)/N=C\1/CC(=CC(N1Cc2cccc(OC(F)(F)F)c2)c3ccc(CN4CCCC4)cc3)CCCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 P09 compound treatment 0.167 0.188 0.44 0.423 0.432 1.19 -0.115 -0.0798626943005181 -0.164527744981719 0.8457 0.6621 3070120 PK04_103307 CCCCC(=C=CC[C@@H](O)c1cccc(OCCO)c1)C[C@@H](O)COCc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 P10 compound treatment -0.1 -0.0789 -0.19 0.159 0.168 0.46 -0.029 0.0061373056994819 0.0126436639264831 0.1666 0.3348 3188386 PK04_103308 NC(=O)N1C(=O)C2C(C3C(N(Cc4cccc(OC(F)(F)F)c4)C2C=C3c5ccc(CO)cc5)c6cccs6)C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 P11 mock treatment -0.053 -0.0319 -0.08 0.0 0.00894 0.02 -0.115 -0.0798626943005181 -0.164527744981719 -0.1241 -0.6801 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 P12 mock treatment 0.1 0.121 0.28 -0.031 -0.0221 -0.06 0.057 0.0921373056994819 0.189815072834685 0.2391 0.6877 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 P13 compound treatment 0.0 0.0211 0.05 0.458 0.467 1.28 0.17 0.205137305699482 0.422610063609415 1.0134 0.7497 3070121 PK04_103309 CC(C)C(=C=CC[C@@H](O)c1cccc(OCCO)c1)C[C@@H](O)COCc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 P14 compound treatment -0.087 -0.0659 -0.15 -0.129 -0.12 -0.33 0.5 0.535137305699482 1.1024538419781 0.3566 0.3071 3188387 PK04_103310 COP(=O)(OC)/N=C\1/CC(=CC(C2CC2)N1C)CCCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 P15 compound treatment -0.067 -0.0459 -0.11 0.25 0.259 0.71 -0.333 -0.297862694300518 -0.613636665237392 -0.0058 -0.0061 3188388 PK04_103311 COCC(=C=CC[C@@H](O)c1cccc(OCCO)c1)C[C@@H](O)COCc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 P16 compound treatment 0.083 0.104 0.24 -0.308 -0.299 -0.82 -0.214 -0.178862694300518 -0.368480878492323 -0.5458 -0.5848 3070122 PK04_103312 COP(=O)(OC)/N=C\1/CC(=CC(N1C)c2ccc(CN3CCCC3)cc2)CCCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 P17 compound treatment 0.037 0.0581 0.14 0.447 0.456 1.25 -0.122 -0.0868626943005181 -0.178948673613781 0.6989 0.5491 3188389 PK04_103313 CCCCC(=C=CC[C@@H](O)c1ccccc1OCCO)C[C@@H](O)COCc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 P18 compound treatment 0.258 0.279 0.66 -0.048 -0.0391 -0.11 -0.179 -0.143862694300518 -0.296376235332008 0.146 0.2005 3188390 PK04_103314 COP(=O)(OC)/N=C\1/CC(=CC(C2CC2)N1Cc3cc4OCOc4cc3Br)c5ccc(CO)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 P19 compound treatment -0.13 -0.109 -0.26 -0.207 -0.198 -0.54 -0.2 -0.164862694300518 -0.339639021228197 -0.6582 -0.9528 3070123 PK04_103315 CC(C)C(=C=CC[C@@H](O)c1ccccc1OCCO)C[C@@H](O)COCc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 P20 compound treatment 0.111 0.132 0.31 0.179 0.188 0.52 0.25 0.285137305699482 0.587420676547277 0.8167 0.9704 3188503 PK04_103316 COP(=O)(OC)/N=C\1/CC(=CC(C)N1Cc2cccc(OC(F)(F)F)c2)CCCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 P21 compound treatment 0.0 0.0211 0.05 -0.036 -0.0271 -0.07 0.138 0.173137305699482 0.35668581843427 0.1917 0.5213 3188504 PK04_103317 COCC(=C=CC[C@@H](O)c1ccccc1OCCO)C[C@@H](O)COCc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 P22 compound treatment 0.1 0.121 0.28 -0.032 -0.0231 -0.06 -0.037 -0.0018626943005181 -0.00383739736730313 0.1257 0.4306 3070124 PK04_103318 COP(=O)(OC)/N=C\1/CC(=CC(N1Cc2cc3OCOc3cc2Br)c4ccc(CN5CCCC5)cc4)CCCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 P23 compound treatment 0.0 0.0211 0.05 -0.033 -0.0241 -0.07 -0.192 -0.156862694300518 -0.323157959934411 -0.1961 -0.5878 3188505 PK04_103319 CCCCC(=C=CC[C@@H](O)c1ccc(OCCO)cc1)C[C@@H](O)c2cc(Cl)cc(Cl)c2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2103 P24 compound treatment 5.579 5.6 4.24 -0.036 -0.0271 -0.07 -0.088 -0.0528626943005181 -0.10890416311519 2.3445 0.5522 3188506 PK04_103320 COP(=O)(OC)/N=C\1/CC(=CC(C2CC2)N1Cc3sc4ccccc4c3Cl)c5ccc(CO)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 A01 compound treatment 0.129 0.15 0.35 0.158 0.167 0.46 -0.111 -0.0758626943005181 -0.156287214334825 0.3785 0.6312 3220649 PK04_107001 COC(=O)c1c(CC[C@@H](CO)NC(=O)N[C@@H](Cc2ccccc2)Cn3cc(nn3)C4(O)CCCCC4)oc(C(=O)C)c1C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 A02 compound treatment 0.034 0.0551 0.13 0.067 0.0759 0.21 0.231 0.266137305699482 0.548278155974534 0.5119 0.852 3188507 PK04_107002 CCCCCCc1nc(cc2CO[Si](C(C)C)(C(C)C)c21)c3ccc(o3)c4ccc(Cl)c(Cl)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 A03 compound treatment 0.176 0.197 0.46 -0.175 -0.166 -0.46 0.14 0.175137305699482 0.360806083757717 0.2126 0.2858 3220651 PK04_107003 COC(=O)c1c(CC[C@@H](CO)NC(=O)N[C@@H](Cc2ccccc2)Cn3cc(nn3)c4cncn4C)oc(C(=O)C)c1C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 A04 compound treatment 0.0 0.0211 0.05 -0.314 -0.305 -0.84 -0.065 -0.0298626943005181 -0.0615211118955548 -0.4908 -0.5829 3070126 PK04_107004 CCCCCCc1nc(cc2CO[Si](C(C)C)(C(C)C)c21)c3cc(C)c(OC)c(C)c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 A05 compound treatment -0.233 -0.212 -0.5 -0.219 -0.21 -0.58 0.018 0.0531373056994819 0.109469899027477 -0.5578 -0.724 3220653 PK04_107005 CCCCc1cn(C[C@H](Cc2ccccc2)NC(=O)N[C@H](CO)CCc3oc(C(=O)C)c(C(=O)OC)c3C(=O)OC)nn1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 A06 compound treatment -0.3 -0.279 -0.66 -0.156 -0.147 -0.4 -0.041 -0.00586269430051811 -0.0120779280141962 -0.619 -0.8033 3070127 PK04_107006 CCCCCCc1nc(cc2CO[Si](C(C)C)(C(C)C)c21)c3ccc(OC)nc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 A07 compound treatment -0.059 -0.0379 -0.09 -0.095 -0.0861 -0.24 -0.069 -0.0338626943005181 -0.0697616425424479 -0.2282 -0.8707 3220655 PK04_107007 CCOC(=O)c1cn(C[C@H](Cc2ccccc2)NC(=O)N[C@H](CO)CCc3oc(C(=O)C)c(C(=O)OC)c3C(=O)OC)nn1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 A08 compound treatment 0.059 0.0801 0.19 -0.125 -0.116 -0.32 -0.065 -0.0298626943005181 -0.0615211118955548 -0.1108 -0.2951 3070128 PK04_107008 CCCCCCc1nc(Cc2cc(OC)c(OC)c(OC)c2)cc3CO[Si](C(C)C)(C(C)C)c31 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 A09 compound treatment 0.056 0.0771 0.18 0.0 0.00894 0.02 0.095 0.130137305699482 0.268100113980169 0.2737 0.8431 3220657 PK04_107009 COC(=O)c1c(CC[C@@H](CO)NC(=O)N[C@@H](C)Cn2cc(nn2)c3ccccn3)oc(C(=O)C)c1C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 A10 compound treatment -0.176 -0.155 -0.36 0.318 0.327 0.9 0.081 0.116137305699482 0.239258256716043 0.4464 0.4471 3070129 PK04_107010 CCCCCCc1nc(cc2CO[Si](C(C)C)(C(C)C)c21)C3CC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 A11 compound treatment 0.143 0.164 0.39 0.097 0.106 0.29 -0.036 -8.62694300518101E-4 -0.00177726470557985 0.3899 0.8065 3220659 PK04_107011 COC(=O)c1c(CC[C@@H](CO)NC(=O)N[C@@H](C)Cn2cc(nn2)C3(O)CCCCC3)oc(C(=O)C)c1C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 A12 compound treatment -0.316 -0.295 -0.69 -0.238 -0.229 -0.63 -0.05 -0.0148626943005181 -0.0306191219697057 -0.7816 -0.834 3188513 PK04_107012 CCCCCCc1nc(CCCc2cc3CO[Si](C(C)C)(C(C)C)c3c(CCCCCC)n2)cc4CO[Si](C(C)C)(C(C)C)c41 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 A13 mock treatment -0.069 -0.0479 -0.11 -0.22 -0.211 -0.58 0.0 0.0351373056994819 0.072387511116458 -0.3581 -0.6016 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 A14 mock treatment 0.027 0.0481 0.11 0.188 0.197 0.54 0.136 0.171137305699482 0.352565553110823 0.5813 0.8866 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 A15 compound treatment 0.14 0.161 0.38 0.313 0.322 0.88 -0.141 -0.105862694300518 -0.218091194186524 0.6036 0.6117 3220661 PK04_107013 COC(=O)c1c(CC[C@@H](CO)NC(=O)N[C@@H](C)Cn2cc(nn2)C3(O)CCCC3)oc(C(=O)C)c1C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 A16 compound treatment -0.229 -0.208 -0.49 0.273 0.282 0.77 -0.126 -0.0908626943005181 -0.187189204260675 0.0569 0.0608 3188514 PK04_107014 CCCCCCc1nc(c2ccc(o2)c3ccc(Cl)c(Cl)c3)c(C)c4CO[Si](C(C)C)(C(C)C)c41 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 A17 compound treatment 1.824 1.85 3.12 -0.241 -0.232 -0.64 -0.193 -0.157862694300518 -0.325218092596134 1.2466 0.3892 3220663 PK04_107015 COC(=O)c1c(CC[C@@H](CO)NC(=O)N[C@H](Cn2cc(nn2)c3ccccc3C)C(C)C)oc(C(=O)C)c1C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 A18 compound treatment -0.262 -0.241 -0.57 0.217 0.226 0.62 0.0 0.0351373056994819 0.072387511116458 0.0731 0.0866 3070178 PK04_107016 CCCCCCc1nc(c(C)c2CO[Si](C(C)C)(C(C)C)c21)c3cc(C)c(OC)c(C)c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 A19 compound treatment -0.187 -0.166 -0.39 -0.19 -0.181 -0.5 -0.133 -0.0978626943005181 -0.201610132892737 -0.6289 -0.9477 3220665 PK04_107017 COC(=O)c1c(CC[C@@H](CO)NC(=O)N[C@H](Cn2cc(Cc3ccccc3)nn2)C(C)C)oc(C(=O)C)c1C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 A20 compound treatment -0.227 -0.206 -0.48 0.04 0.0489 0.13 0.125 0.160137305699482 0.329904093831867 -0.0115 -0.0192 3070179 PK04_107018 CCCCCCc1nc(c(C)c2CO[Si](C(C)C)(C(C)C)c21)c3ccc(OC)nc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 A21 compound treatment 0.167 0.188 0.44 -0.208 -0.199 -0.55 0.167 0.202137305699482 0.416429665624245 0.1801 0.2203 3220667 PK04_107019 COC(=O)c1c(CC[C@@H](CO)NC(=O)N[C@H](Cn2cc(nn2)C3(O)CCCCC3)C(C)C)oc(C(=O)C)c1C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 A22 compound treatment 0.133 0.154 0.36 -0.304 -0.295 -0.81 1.04 1.07513730569948 2.17323234546264 0.996 0.4242 3070180 PK04_107020 CCCCCCc1nc(Cc2cc(OC)c(OC)c(OC)c2)c(C)c3CO[Si](C(C)C)(C(C)C)c31 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 A23 compound treatment 0.0 0.0211 0.05 -0.079 -0.0701 -0.19 -0.34 -0.304862694300518 -0.628057593869455 -0.4451 -0.6756 3220669 PK04_107021 COC(=O)c1c(CC[C@@H](CO)NC(=O)N[C@H](Cn2cc(nn2)c3cncn3C)C(C)C)oc(C(=O)C)c1C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 A24 compound treatment 0.316 0.337 0.79 0.048 0.0569 0.16 -0.056 -0.0208626943005181 -0.0429799179400454 0.5234 0.6466 3070181 PK04_107022 CCCCCCc1nc(C2CC2)c(C)c3CO[Si](C(C)C)(C(C)C)c31 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 B01 compound treatment 0.0 0.0211 0.05 -0.062 -0.0531 -0.15 0.042 0.0771373056994819 0.158913082908836 0.0363 0.1639 3188518 PK04_107023 COc1ccc(CC(=O)N(Cc2ccc(o2)c3cccc(c3)C(F)(F)F)[C@@H]4[C@@H](C(CC=C)OC(=O)C)N(C(=O)Cc5ccc(OC)cc5)c6ccc(OCCCO)cc46)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 B02 compound treatment -0.174 -0.153 -0.36 -0.125 -0.116 -0.32 -0.111 -0.0758626943005181 -0.156287214334825 -0.482 -0.9536 3188519 PK04_107024 COc1ccc(CC(=O)N2[C@H](C(CC=C)OC(=O)C)[C@@H](N(Cc3ccc(o3)c4cccc(c4)C(F)(F)F)C(=O)c5cccc6ccccc56)c7cc(OCCCO)ccc27)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 B03 compound treatment -0.261 -0.24 -0.56 0.188 0.197 0.54 -0.25 -0.214862694300518 -0.442645654314361 -0.2689 -0.2993 3070182 PK04_107025 COc1ccc(CC(=O)N(Cc2ccc(o2)c3cccc(c3)C(F)(F)F)[C@@H]4[C@@H](C(CC=C)OC(=O)C)N(C(=O)c5ccc6ccccc6c5)c7ccc(OCCCO)cc47)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 B04 compound treatment 0.286 0.307 0.72 -0.095 -0.0861 -0.24 -0.196 -0.160862694300518 -0.331398490581304 0.0893 0.1076 3188520 PK04_107026 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2ccc(o2)c3cccc(c3)C(F)(F)F)C(=O)c4cccc5ccccc45)c6cc(OCCCO)ccc6N1C(=O)c7ccc8ccccc8c7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 B05 compound treatment -0.2 -0.179 -0.42 -0.136 -0.127 -0.35 -0.111 -0.0758626943005181 -0.156287214334825 -0.5348 -0.9403 3188521 PK04_107027 COc1ccc(CC(=O)N(Cc2ccc(o2)c3cccc(c3)C(F)(F)F)[C@@H]4[C@@H](C(CC=C)OC(=O)C)N(C(=O)Cc5ccc6ccccc6c5)c7ccc(OCCCO)cc47)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 B06 compound treatment 0.0 0.0211 0.05 -0.207 -0.198 -0.54 0.37 0.405137305699482 0.83463659595407 0.1964 0.1968 3070183 PK04_107028 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2ccc(o2)c3cccc(c3)C(F)(F)F)C(=O)c4cccc5ccccc45)c6cc(OCCCO)ccc6N1C(=O)Cc7ccc8ccccc8c7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 B07 compound treatment -0.077 -0.0559 -0.13 -0.278 -0.269 -0.74 -0.087 -0.0518626943005181 -0.106844030453467 -0.5644 -0.7442 3188640 PK04_107029 COc1ccc(CC(=O)N(Cc2ccc(o2)c3cccc(c3)C(F)(F)F)[C@@H]4[C@@H](C(CC=C)OC(=O)C)N(C(=O)c5ccc6ccccc6n5)c7ccc(OCCCO)cc47)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 B08 compound treatment -0.133 -0.112 -0.26 -0.077 -0.0681 -0.19 -0.466 -0.430862694300518 -0.887634309246588 -0.7724 -0.8178 3188641 PK04_107030 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2ccc(o2)c3cccc(c3)C(F)(F)F)C(=O)c4cccc5ccccc45)c6cc(OCCCO)ccc6N1C(=O)c7ccc8ccccc8n7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 B09 compound treatment 0.0 0.0211 0.05 -0.2 -0.191 -0.52 -0.167 -0.131862694300518 -0.271654643391329 -0.4313 -0.727 3070184 PK04_107031 COc1ccc(CC(=O)N(Cc2ccc(o2)c3cccc(c3)C(F)(F)F)[C@@H]4[C@@H](C(CC=C)OC(=O)C)N(C(=O)c5ccc(cc5)c6ccccc6)c7ccc(OCCCO)cc47)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 B10 compound treatment -0.278 -0.257 -0.6 -0.357 -0.348 -0.96 -0.412 -0.376862694300518 -0.776387145513531 -1.3493 -0.9834 3188642 PK04_107032 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2ccc(o2)c3cccc(c3)C(F)(F)F)C(=O)c4cccc5ccccc45)c6cc(OCCCO)ccc6N1C(=O)c7ccc(cc7)c8ccccc8 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 B11 compound treatment 0.0 0.0211 0.05 -0.045 -0.0361 -0.1 0.053 0.0881373056994819 0.181574542187792 0.0763 0.3587 3070185 PK04_107033 COc1ccc(CC(=O)N(Cc2cc3ccccc3o2)[C@@H]4[C@@H](C(CC=C)OC(=O)C)N(C(=O)Cc5ccc(OC)cc5)c6ccc(OCCCO)cc46)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 B12 compound treatment -0.1 -0.0789 -0.19 0.113 0.122 0.34 -0.048 -0.0128626943005181 -0.0264988566462592 0.071 0.185 3188643 PK04_107034 COc1ccc(CC(=O)N2[C@H](C(CC=C)OC(=O)C)[C@@H](N(Cc3cc4ccccc4o3)C(=O)c5cccc6ccccc56)c7cc(OCCCO)ccc27)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 B13 mock treatment -0.074 -0.0529 -0.12 0.0 0.00894 0.02 0.225 0.260137305699482 0.535917360004195 0.2518 0.4572 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 B14 mock treatment 0.176 0.197 0.46 0.063 0.0719 0.2 -0.075 -0.0398626943005181 -0.0821224385127876 0.3344 0.6548 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 B15 compound treatment 0.05 0.0711 0.17 -0.125 -0.116 -0.32 -0.076 -0.0408626943005181 -0.0841825711745108 -0.1361 -0.3681 3188644 PK04_107035 COc1ccc(CC(=O)N(Cc2cc3ccccc3o2)[C@@H]4[C@@H](C(CC=C)OC(=O)C)N(C(=O)c5ccc6ccccc6c5)c7ccc(OCCCO)cc47)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 B16 compound treatment -0.167 -0.146 -0.34 -0.138 -0.129 -0.35 0.315 0.350137305699482 0.721329299559289 0.0136 0.0155 3070186 PK04_107036 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2cc3ccccc3o2)C(=O)c4cccc5ccccc45)c6cc(OCCCO)ccc6N1C(=O)c7ccc8ccccc8c7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 B17 compound treatment -0.066 -0.0449 -0.11 0.286 0.295 0.81 0.136 0.171137305699482 0.352565553110823 0.6105 0.6859 3188645 PK04_107037 COc1ccc(CC(=O)N(Cc2cc3ccccc3o2)[C@@H]4[C@@H](C(CC=C)OC(=O)C)N(C(=O)Cc5ccc6ccccc6c5)c7ccc(OCCCO)cc47)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 B18 compound treatment 0.071 0.0921 0.22 0.0 0.00894 0.02 0.037 0.0721373056994819 0.148612419600219 0.2251 0.853 3188646 PK04_107038 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2cc3ccccc3o2)C(=O)c4cccc5ccccc45)c6cc(OCCCO)ccc6N1C(=O)Cc7ccc8ccccc8c7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 B19 compound treatment -0.154 -0.133 -0.31 0.0 0.00894 0.02 -0.074 -0.0388626943005181 -0.0800623058510643 -0.2125 -0.6567 3070187 PK04_107039 COc1ccc(CC(=O)N(Cc2cc3ccccc3o2)[C@@H]4[C@@H](C(CC=C)OC(=O)C)N(C(=O)c5ccc6ccccc6n5)c7ccc(OCCCO)cc47)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 B20 compound treatment 0.143 0.164 0.39 0.44 0.449 1.23 -0.3 -0.264862694300518 -0.545652287400524 0.6201 0.442 3188647 PK04_107040 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2cc3ccccc3o2)C(=O)c4cccc5ccccc45)c6cc(OCCCO)ccc6N1C(=O)c7ccc8ccccc8n7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 B21 compound treatment 0.211 0.232 0.55 -0.04 -0.0311 -0.09 0.704 0.739137305699482 1.52272090496964 1.1451 0.7069 3188648 PK04_107041 COc1ccc(CC(=O)N(Cc2cc3ccccc3o2)[C@@H]4[C@@H](C(CC=C)OC(=O)C)N(C(=O)c5ccc(cc5)c6ccccc6)c7ccc(OCCCO)cc47)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 B22 compound treatment 0.111 0.132 0.31 0.214 0.223 0.61 0.118 0.153137305699482 0.315483165199804 0.7153 0.9462 3070188 PK04_107042 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2cc3ccccc3o2)C(=O)c4cccc5ccccc45)c6cc(OCCCO)ccc6N1C(=O)c7ccc(cc7)c8ccccc8 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 B23 compound treatment 0.0 0.0211 0.05 -0.087 -0.0781 -0.21 -0.056 -0.0208626943005181 -0.0429799179400454 -0.12 -0.5348 3188649 PK04_107043 COc1ccc(CC(=O)N(Cc2cccc3ccccc23)[C@@H]4[C@@H](C(CC=C)OC(=O)C)N(C(=O)Cc5ccc(OC)cc5)c6ccc(OCCCO)cc46)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 B24 compound treatment 0.053 0.0741 0.17 -0.167 -0.158 -0.43 -0.147 -0.111862694300518 -0.230451990156863 -0.2831 -0.5428 3188650 PK04_107044 COc1ccc(CC(=O)N2[C@H](C(CC=C)OC(=O)C)[C@@H](N(Cc3cccc4ccccc34)C(=O)c5cccc6ccccc56)c7cc(OCCCO)ccc27)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 C01 compound treatment 0.0 0.0211 0.05 0.053 0.0619 0.17 0.12 0.155137305699482 0.319603430523251 0.3115 0.8522 3414054 PK04_107045 COC(=O)c1c(CC[C@@H](CO)NC(=O)N2CCC[C@H]2Cn3cc(nn3)c4ccccn4)oc(C(=O)C)c1C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 C02 compound treatment -0.154 -0.133 -0.31 0.091 0.0999 0.27 -0.96 -0.924862694300518 -1.90533984413789 -1.122 -0.5753 3188651 PK04_107046 CCCCCCc1nc(cc2[C@@H](O[Si](C(C)C)(C(C)C)c21)c3ccccc3)c4ccc(o4)c5ccc(Cl)c(Cl)c5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 C03 compound treatment 0.143 0.164 0.39 0.043 0.0519 0.14 0.0 0.0351373056994819 0.072387511116458 0.3471 0.8305 3414055 PK04_107047 COC(=O)c1c(CC[C@@H](CO)NC(=O)N2CCC[C@H]2Cn3cc(Cc4ccccc4)nn3)oc(C(=O)C)c1C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 C04 compound treatment -0.192 -0.171 -0.4 -0.138 -0.129 -0.35 -0.424 -0.388862694300518 -0.80110873745421 -0.8993 -0.933 3070235 PK04_107048 CCCCCCc1nc(cc2[C@@H](O[Si](C(C)C)(C(C)C)c21)c3ccccc3)c4cc(C)c(OC)c(C)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 C05 compound treatment 0.0 0.0211 0.05 0.379 0.388 1.07 -0.033 0.0021373056994819 0.00440313327958996 0.6467 0.606 3414056 PK04_107049 COC(=O)c1c(CC[C@@H](CO)NC(=O)N2CCC[C@H]2Cn3cc(nn3)C4(O)CCCCC4)oc(C(=O)C)c1C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 C06 compound treatment -0.25 -0.229 -0.54 0.0 0.00894 0.02 -0.033 0.0021373056994819 0.00440313327958996 -0.2941 -0.5457 3070236 PK04_107050 CCCCCCc1nc(cc2[C@@H](O[Si](C(C)C)(C(C)C)c21)c3ccccc3)c4ccc(OC)nc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 C07 compound treatment -0.067 -0.0459 -0.11 0.0 0.00894 0.02 -0.55 -0.514862694300518 -1.06068545283134 -0.6605 -0.6194 3414057 PK04_107051 CCCCc1cn(C[C@@H]2CCCN2C(=O)N[C@H](CO)CCc3oc(C(=O)C)c(C(=O)OC)c3C(=O)OC)nn1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 C08 compound treatment -0.067 -0.0459 -0.11 0.08 0.0889 0.24 -0.19 -0.154862694300518 -0.319037694610964 -0.1054 -0.2533 3188655 PK04_107052 CCCCCCc1nc(Cc2cc(OC)c(OC)c(OC)c2)cc3[C@@H](O[Si](C(C)C)(C(C)C)c31)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 C09 compound treatment 0.059 0.0801 0.19 0.235 0.244 0.67 0.158 0.193137305699482 0.397888471668735 0.7255 0.9047 3220705 PK04_107053 CCc1oc(CC[C@@H](CO)NC(=O)NCCn2cc(nn2)C3(O)CCCCC3)c(C(=O)OC)c1C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 C10 compound treatment 0.0 0.0211 0.05 0.138 0.147 0.4 -0.15 -0.114862694300518 -0.236632388142033 0.1252 0.266 3188656 PK04_107054 CCCCCCc1nc(cc2[C@@H](O[Si](C(C)C)(C(C)C)c21)c3ccccc3)C4CC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 C11 mock treatment 0.067 0.0881 0.21 0.063 0.0719 0.2 0.042 0.0771373056994819 0.158913082908836 0.3256 0.9939 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 C12 mock treatment 0.286 0.307 0.72 0.161 0.17 0.47 0.25 0.285137305699482 0.587420676547277 1.0259 0.9848 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 C13 compound treatment 0.5 0.521 1.23 0.1 0.109 0.3 0.125 0.160137305699482 0.329904093831867 1.0711 0.8212 3220708 PK04_107055 COC(=O)c1c(CC[C@@H](CO)NC(=O)NCCn2cc(nn2)C3(O)CCCC3)oc(C(=O)C)c1C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 C14 compound treatment 0.042 0.0631 0.15 -0.067 -0.0581 -0.16 -0.129 -0.0938626943005181 -0.193369602245844 -0.118 -0.4051 3188772 PK04_107056 CCCCCCc1nc(CCCc2cc3[C@@H](O[Si](C(C)C)(C(C)C)c3c(CCCCCC)n2)c4ccccc4)cc5[C@@H](O[Si](C(C)C)(C(C)C)c51)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 C15 mock treatment 0.269 0.29 0.68 -0.067 -0.0581 -0.16 -0.034 0.00113730569948189 0.00234300061786669 0.3033 0.4327 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 C16 mock treatment 0.417 0.438 1.03 -0.222 -0.213 -0.59 -0.147 -0.111862694300518 -0.230451990156863 0.124 0.1027 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 C17 compound treatment -0.267 -0.246 -0.58 -0.171 -0.162 -0.45 -0.051 -0.0158626943005181 -0.032679254631429 -0.6099 -0.8347 3220711 PK04_107057 COC(=O)c1c(CC[C@@H](CO)NC(=O)N[C@H](Cc2ccccc2)Cn3cc(nn3)c4ccccn4)oc(C(=O)C)c1C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 C18 compound treatment 0.111 0.132 0.31 0.846 0.855 2.35 0.0 0.0351373056994819 0.072387511116458 1.5775 0.6654 3070242 PK04_107058 CC(C)[Si]1(OCc2cc(nc(c21)c3ccccc3)c4ccc(o4)c5ccc(Cl)c(Cl)c5)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 C19 compound treatment -0.625 -0.604 -1.42 -0.434 -0.425 -1.17 -0.395 -0.359862694300518 -0.741364890264235 -1.9225 -0.9696 3220713 PK04_107059 COC(=O)c1c(CC[C@@H](CO)NC(=O)N[C@H](Cc2ccccc2)Cn3cc(nn3)c4ccccc4N)oc(C(=O)C)c1C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 C20 compound treatment 0.278 0.299 0.7 0.143 0.152 0.42 0.05 0.0851373056994819 0.175394144202622 0.7486 0.8946 3070245 PK04_107060 COc1c(C)cc(cc1C)c2cc3CO[Si](C(C)C)(C(C)C)c3c(n2)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 C21 compound treatment 0.176 0.197 0.46 -0.156 -0.147 -0.4 -0.05 -0.0148626943005181 -0.0306191219697057 0.0168 0.0272 3220715 PK04_107061 COC(=O)c1cn(C[C@@H](Cc2ccccc2)NC(=O)N[C@H](CO)CCc3oc(C(=O)C)c(C(=O)OC)c3C(=O)OC)nn1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 C22 compound treatment -0.294 -0.273 -0.64 -0.229 -0.22 -0.6 -0.364 -0.328862694300518 -0.677500777750814 -1.1109 -0.9989 3070527 PK04_107062 COc1cc(Cc2cc3CO[Si](C(C)C)(C(C)C)c3c(n2)c4ccccc4)cc(OC)c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 C23 compound treatment 0.133 0.154 0.36 -0.065 -0.0561 -0.15 -0.172 -0.136862694300518 -0.281955306699945 -0.0424 -0.0875 3220717 PK04_107063 COC(=O)c1c(CC[C@@H](CO)NC(=O)N[C@@H](Cc2ccccc2)Cn3cc(nn3)c4ccccc4)oc(C(=O)N5CCOCC5)c1C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 C24 compound treatment 0.091 0.112 0.26 0.088 0.0969 0.27 -0.136 -0.100862694300518 -0.207790530877907 0.1861 0.4342 3070530 PK04_107064 CC(C)[Si]1(OCc2cc(nc(c21)c3ccccc3)C4CC4)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 D01 compound treatment 0.786 0.807 1.9 0.182 0.191 0.52 0.037 0.0721373056994819 0.148612419600219 1.4849 0.7517 3188777 PK04_107065 COc1ccc(CC(=O)N(Cc2cccc3ccccc23)[C@@H]4[C@@H](C(CC=C)OC(=O)C)N(C(=O)c5ccc6ccccc6c5)c7ccc(OCCCO)cc47)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 D02 compound treatment -0.174 -0.153 -0.36 -0.062 -0.0531 -0.15 0.348 0.383137305699482 0.789313677396158 0.1639 0.1863 3188778 PK04_107066 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2cccc3ccccc23)C(=O)c4cccc5ccccc45)c6cc(OCCCO)ccc6N1C(=O)c7ccc8ccccc8c7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 D03 compound treatment -0.161 -0.14 -0.33 -0.067 -0.0581 -0.16 -0.216 -0.180862694300518 -0.372601143815769 -0.4972 -0.9524 3070575 PK04_107067 COc1ccc(CC(=O)N(Cc2cccc3ccccc23)[C@@H]4[C@@H](C(CC=C)OC(=O)C)N(C(=O)Cc5ccc6ccccc6c5)c7ccc(OCCCO)cc47)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 D04 compound treatment 0.4 0.421 0.99 -0.415 -0.406 -1.12 -0.065 -0.0298626943005181 -0.0615211118955548 -0.1077 -0.0721 3188779 PK04_107068 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2cccc3ccccc23)C(=O)c4cccc5ccccc45)c6cc(OCCCO)ccc6N1C(=O)Cc7ccc8ccccc8c7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 D05 compound treatment 0.071 0.0921 0.22 -0.111 -0.102 -0.28 0.347 0.382137305699482 0.787253544734434 0.4177 0.4839 3188780 PK04_107069 COc1ccc(CC(=O)N(Cc2cccc3ccccc23)[C@@H]4[C@@H](C(CC=C)OC(=O)C)N(C(=O)c5ccc6ccccc6n5)c7ccc(OCCCO)cc47)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 D06 compound treatment -0.265 -0.244 -0.57 0.085 0.0939 0.26 -0.15 -0.114862694300518 -0.236632388142033 -0.3188 -0.4743 3070579 PK04_107070 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2cccc3ccccc23)C(=O)c4cccc5ccccc45)c6cc(OCCCO)ccc6N1C(=O)c7ccc8ccccc8n7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 D07 compound treatment 0.194 0.215 0.51 0.0 0.00894 0.02 -0.233 -0.197862694300518 -0.407623399065065 0.071 0.1092 3188781 PK04_107071 COc1ccc(CC(=O)N(Cc2cccc3ccccc23)[C@@H]4[C@@H](C(CC=C)OC(=O)C)N(C(=O)c5ccc(cc5)c6ccccc6)c7ccc(OCCCO)cc47)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 D08 compound treatment 0.0 0.0211 0.05 0.088 0.0969 0.27 0.0 0.0351373056994819 0.072387511116458 0.2243 0.7996 3188782 PK04_107072 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2cccc3ccccc23)C(=O)c4cccc5ccccc45)c6cc(OCCCO)ccc6N1C(=O)c7ccc(cc7)c8ccccc8 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 D09 compound treatment 0.0 0.0211 0.05 0.111 0.12 0.33 -0.194 -0.158862694300518 -0.327278225257857 0.03 0.0642 3188783 PK04_107073 COc1ccc(CC(=O)N(Cc2ccc(cc2)c3ccccc3)[C@@H]4[C@@H](C(CC=C)OC(=O)C)N(C(=O)Cc5ccc(OC)cc5)c6ccc(OCCCO)cc46)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 D10 compound treatment 0.0 0.0211 0.05 0.086 0.0949 0.26 0.1 0.135137305699482 0.278400777288785 0.34 0.8838 3070632 PK04_107074 COc1ccc(CC(=O)N2[C@H](C(CC=C)OC(=O)C)[C@@H](N(Cc3ccc(cc3)c4ccccc4)C(=O)c5cccc6ccccc56)c7cc(OCCCO)ccc27)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 D11 mock treatment 0.316 0.337 0.79 -0.179 -0.17 -0.47 0.233 0.268137305699482 0.552398421297981 0.507 0.4723 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 D12 mock treatment 0.1 0.121 0.28 0.143 0.152 0.42 0.219 0.254137305699482 0.523556564033855 0.7078 0.9726 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 D13 compound treatment -0.148 -0.127 -0.3 0.217 0.226 0.62 -0.138 -0.102862694300518 -0.211910796201354 0.0638 0.0885 3188784 PK04_107075 COc1ccc(CC(=O)N(Cc2ccc(cc2)c3ccccc3)[C@@H]4[C@@H](C(CC=C)OC(=O)C)N(C(=O)c5ccc6ccccc6c5)c7ccc(OCCCO)cc47)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 D14 compound treatment 0.208 0.229 0.54 -0.016 -0.00706 -0.02 0.027 0.0621373056994819 0.128011092982986 0.3739 0.6745 3188785 PK04_107076 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2ccc(cc2)c3ccccc3)C(=O)c4cccc5ccccc45)c6cc(OCCCO)ccc6N1C(=O)c7ccc8ccccc8c7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 D15 mock treatment -0.345 -0.324 -0.76 -0.067 -0.0581 -0.16 -0.109 -0.0738626943005181 -0.152166949011379 -0.6199 -0.7815 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 D16 mock treatment 0.143 0.164 0.39 -0.049 -0.0401 -0.11 0.163 0.198137305699482 0.408189134977352 0.395 0.69 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 D17 compound treatment 0.0 0.0211 0.05 0.206 0.215 0.59 0.542 0.577137305699482 1.18897941377047 1.0561 0.795 3070637 PK04_107077 COc1ccc(CC(=O)N(Cc2ccc(cc2)c3ccccc3)[C@@H]4[C@@H](C(CC=C)OC(=O)C)N(C(=O)Cc5ccc6ccccc6c5)c7ccc(OCCCO)cc47)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 D18 compound treatment 0.25 0.271 0.64 -0.089 -0.0801 -0.22 -0.057 -0.0218626943005181 -0.0450400506017686 0.2152 0.3183 3188786 PK04_107078 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2ccc(cc2)c3ccccc3)C(=O)c4cccc5ccccc45)c6cc(OCCCO)ccc6N1C(=O)Cc7ccc8ccccc8c7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 D19 compound treatment 0.2 0.221 0.52 0.1 0.109 0.3 0.0 0.0351373056994819 0.072387511116458 0.5149 0.8518 3188787 PK04_107079 COc1ccc(CC(=O)N(Cc2ccc(cc2)c3ccccc3)[C@@H]4[C@@H](C(CC=C)OC(=O)C)N(C(=O)c5ccc6ccccc6n5)c7ccc(OCCCO)cc47)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 D20 compound treatment 0.409 0.43 1.01 0.156 0.165 0.45 0.429 0.464137305699482 0.956184422995743 1.3979 0.9548 3070641 PK04_107080 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2ccc(cc2)c3ccccc3)C(=O)c4cccc5ccccc45)c6cc(OCCCO)ccc6N1C(=O)c7ccc8ccccc8n7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 D21 compound treatment -0.228 -0.207 -0.49 -0.143 -0.134 -0.37 0.182 0.217137305699482 0.447331655550094 -0.2354 -0.3111 3188905 PK04_107081 COc1ccc(CC(=O)N(Cc2ccc(cc2)c3ccccc3)[C@@H]4[C@@H](C(CC=C)OC(=O)C)N(C(=O)c5ccc(cc5)c6ccccc6)c7ccc(OCCCO)cc47)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 D22 compound treatment 0.7 0.721 1.7 -0.108 -0.0991 -0.27 0.143 0.178137305699482 0.366986481742886 1.0342 0.5886 3188906 PK04_107082 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2ccc(cc2)c3ccccc3)C(=O)c4cccc5ccccc45)c6cc(OCCCO)ccc6N1C(=O)c7ccc(cc7)c8ccccc8 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 D23 compound treatment -0.364 -0.343 -0.81 0.049 0.0579 0.16 -0.407 -0.371862694300518 -0.766086482204915 -0.8161 -0.7262 3070684 PK04_107083 COc1ccc(CC(=O)N2[C@H](C(CC=C)OC(=O)C)[C@@H](N(Cc3ccc(o3)c4cccc(c4)C(F)(F)F)C(=O)c5ccc(cc5)c6ccccc6)c7cc(OCCCO)ccc27)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 D24 compound treatment 0.056 0.0771 0.18 0.091 0.0999 0.27 1.031 1.06613730569948 2.16420073325383 1.5128 0.6911 3188907 PK04_107084 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccc(cc2)c3ccccc3)[C@@H](NC(=O)c4ccccc4)c5cc(OCCCO)ccc5N1C(=O)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 E01 mock treatment -0.148 -0.127 -0.3 -0.162 -0.153 -0.42 0.0 0.0351373056994819 0.072387511116458 -0.3733 -0.7169 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 E02 mock treatment -0.133 -0.112 -0.26 0.211 0.22 0.6 0.158 0.193137305699482 0.397888471668735 0.4267 0.5542 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 E03 compound treatment 0.375 0.396 0.93 0.059 0.0679 0.19 0.152 0.187137305699482 0.385527675698396 0.8684 0.8467 3220739 PK04_107085 COC(=O)c1c(CC[C@@H](CO)NC(=O)N[C@@H](Cc2ccccc2)Cn3cc(nn3)c4ccccn4)oc(C(=O)N5CCOCC5)c1C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 E04 compound treatment -0.39 -0.369 -0.87 0.043 0.0519 0.14 0.172 0.207137305699482 0.426730328932861 -0.1722 -0.1762 3070690 PK04_107086 CCCCCCc1nc(cc2CO[Si](C(C)C)(C(C)C)c21)C(=C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 E05 compound treatment -0.053 -0.0319 -0.08 -0.2 -0.191 -0.52 0.131 0.166137305699482 0.342264889802207 -0.1488 -0.2357 3220741 PK04_107087 COC(=O)c1c(CC[C@@H](CO)NC(=O)N[C@@H](Cc2ccccc2)Cn3cc(nn3)C4(O)CCCC4)oc(C(=O)N5CCOCC5)c1C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 E06 compound treatment -0.304 -0.283 -0.67 0.0 0.00894 0.02 0.303 0.338137305699482 0.69660770761861 0.0322 0.0334 3070694 PK04_107088 COc1ccc(cn1)c2cc3CO[Si](C(C)C)(C(C)C)c3c(Cc4ccccc4)n2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 E07 compound treatment -0.222 -0.201 -0.47 0.125 0.134 0.37 0.447 0.482137305699482 0.993266810906762 0.5131 0.4424 3220743 PK04_107089 COCc1cn(C[C@H](Cc2ccccc2)NC(=O)N[C@H](CO)CCc3oc(C(=O)N4CCOCC4)c(C(=O)OC)c3C(=O)OC)nn1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 E08 compound treatment -0.048 -0.0269 -0.06 -0.136 -0.127 -0.35 -0.156 -0.120862694300518 -0.248993184112373 -0.3818 -0.8809 3188910 PK04_107090 CC(C)[Si]1(OCc2cc(nc(c21)c3ccc(Oc4ccccc4)cc3)c5ccc(o5)c6ccc(Cl)c(Cl)c6)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 E09 mock treatment 0.273 0.294 0.69 0.048 0.0569 0.16 0.5 0.535137305699482 1.1024538419781 1.1263 0.8591 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 E10 mock treatment 1.8 1.82 3.11 0.071 0.0799 0.22 -0.075 -0.0398626943005181 -0.0821224385127876 1.8729 0.6012 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 E11 compound treatment 0.071 0.0921 0.22 0.182 0.191 0.52 3.143 3.17813730569948 3.27183061141945 2.317 0.6977 3188911 PK04_107091 COC(=O)c1c(C(=O)OC)c2oc1CC[C@@H](CO)NC(=O)N[C@H](Cc3ccccc3)Cn4cc(CN(C)C2=O)nn4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 E12 compound treatment -0.037 -0.0159 -0.04 0.048 0.0569 0.16 0.158 0.193137305699482 0.397888471668735 0.2985 0.6955 3070742 PK04_107092 COc1c(C)cc(cc1C)c2cc3CO[Si](C(C)C)(C(C)C)c3c(n2)c4ccc(Oc5ccccc5)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 E13 compound treatment 0.296 0.317 0.75 0.0 0.00894 0.02 -0.091 -0.0558626943005181 -0.11508456110036 0.3785 0.5011 3188912 PK04_107093 COC(=O)c1c(C(=O)OC)c2oc1CC[C@@H](CO)NC(=O)N[C@H](C)Cn3cc(CN(C)C2=O)nn3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 E14 compound treatment -0.404 -0.383 -0.9 0.222 0.231 0.63 0.077 0.112137305699482 0.23101772606915 -0.0203 -0.018 3070746 PK04_107094 COc1c(C)cc(cc1C)c2cc3CO[Si](C(C)C)(C(C)C)c3c(Cc4ccccc4)n2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 E15 compound treatment 0.061 0.0821 0.19 0.063 0.0719 0.2 0.034 0.0691373056994819 0.142432021615049 0.3079 0.9902 3188913 PK04_107095 COC(=O)c1c(C(=O)OC)c2oc1CC[C@@H](CO)NC(=O)N[C@@H](Cc3ccccc3)Cn4cc(CN(C)C2=O)nn4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 E16 compound treatment 0.111 0.132 0.31 0.071 0.0799 0.22 -0.2 -0.164862694300518 -0.339639021228197 0.1102 0.216 3070750 PK04_107096 COc1ccc(cn1)c2cc3CO[Si](C(C)C)(C(C)C)c3c(n2)c4ccc(Oc5ccccc5)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 E17 mock treatment 0.389 0.41 0.96 -0.167 -0.158 -0.43 0.0 0.0351373056994819 0.072387511116458 0.3481 0.3282 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 E18 mock treatment 0.08 0.101 0.24 0.045 0.0539 0.15 0.108 0.143137305699482 0.294881838582572 0.3932 0.9664 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 E19 compound treatment -0.158 -0.137 -0.32 0.136 0.145 0.4 -0.111 -0.0758626943005181 -0.156287214334825 -0.0462 -0.0863 3220747 PK04_107097 COC(=O)c1c(CC[C@@H](CO)NC(=O)N2CCCC2)oc(C(=O)Cc3ccccc3)c1C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 E20 compound treatment -0.167 -0.146 -0.34 -0.227 -0.218 -0.6 -0.107 -0.0718626943005181 -0.148046683687932 -0.6295 -0.8915 3188915 PK04_107098 CC(C)[Si]1(OCc2cc(nc(c21)c3ccc(Oc4ccccc4)cc3)C5CC5)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 E21 compound treatment -0.091 -0.0699 -0.16 0.273 0.282 0.77 0.0 0.0351373056994819 0.072387511116458 0.3942 0.4956 3220749 PK04_107099 COC(=O)c1c(CC[C@@H](CO)NC(=O)NCC(C)C)oc(C(=O)Cc2ccccc2)c1C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 E22 compound treatment -0.071 -0.0499 -0.12 -0.154 -0.145 -0.4 -0.082 -0.0468626943005181 -0.0965433671448505 -0.3536 -0.829 3070803 PK04_107100 CC(C)[Si](O[Si](C#Cc1ccc(Oc2ccccc2)cc1)(C(C)C)C(C)C)(C#Cc3ccc(Oc4ccccc4)cc3)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 E23 compound treatment 0.143 0.164 0.39 0.043 0.0519 0.14 -0.273 -0.237862694300518 -0.490028705533996 0.0224 0.035 3220751 PK04_107101 COC(=O)c1c(CC[C@@H](CO)NC(=O)Nc2ccc(OC)cc2)oc(C(=O)Cc3ccccc3)c1C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 E24 compound treatment 0.118 0.139 0.33 0.0 0.00894 0.02 0.15 0.185137305699482 0.381407410374949 0.4233 0.8414 3070808 PK04_107102 CC(C)[Si]1(O[C@H](c2cc(nc(c21)c3ccc(Oc4ccccc4)cc3)C5CC5)c6ccccc6)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 F01 mock treatment -0.076 -0.0549 -0.13 -0.2 -0.191 -0.52 0.132 0.167137305699482 0.34432502246393 -0.1788 -0.279 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 F02 mock treatment 0.049 0.0701 0.16 0.188 0.197 0.54 1.042 1.07713730569948 2.17522943038858 1.6635 0.7401 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 F03 compound treatment -0.105 -0.0839 -0.2 -0.062 -0.0531 -0.15 -0.264 -0.228862694300518 -0.471487511578486 -0.4703 -0.8849 3188918 PK04_107103 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2ccc(o2)c3cccc(c3)C(F)(F)F)C(=O)c4ccc(cc4)c5ccccc5)c6cc(OCCCO)ccc6N1C(=O)c7ccc8ccccc8c7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 F04 compound treatment -0.226 -0.205 -0.48 -0.119 -0.11 -0.3 -0.026 0.0091373056994819 0.0188240619116529 -0.442 -0.7764 3188919 PK04_107104 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccc(cc2)c3ccccc3)[C@@H](NC(=O)Cc4ccc(OC)cc4)c5cc(OCCCO)ccc5N1C(=O)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 F05 compound treatment 0.087 0.108 0.25 -0.143 -0.134 -0.37 0.077 0.112137305699482 0.23101772606915 0.0676 0.1341 3188920 PK04_107105 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2ccc(o2)c3cccc(c3)C(F)(F)F)C(=O)c4ccc(cc4)c5ccccc5)c6cc(OCCCO)ccc6N1C(=O)Cc7ccc8ccccc8c7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 F06 compound treatment 0.0 0.0211 0.05 -0.033 -0.0241 -0.07 -0.158 -0.122862694300518 -0.253113449435819 -0.1556 -0.5844 3188921 PK04_107106 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccc(cc2)c3ccccc3)[C@@H](NC(=O)c4ccc5ccccc5n4)c6cc(OCCCO)ccc6N1C(=O)c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 F07 compound treatment -0.231 -0.21 -0.49 -0.12 -0.111 -0.31 0.28 0.315137305699482 0.649224656398975 -0.0864 -0.0992 3070852 PK04_107107 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2ccc(o2)c3cccc(c3)C(F)(F)F)C(=O)c4ccc(cc4)c5ccccc5)c6cc(OCCCO)ccc6N1C(=O)c7ccc8ccccc8n7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 F08 compound treatment 0.308 0.329 0.77 0.533 0.542 1.49 0.414 0.449137305699482 0.925282433069894 1.841 0.9606 3188922 PK04_107108 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccc(cc2)c3ccccc3)[C@@H](NC(=O)c4ccc5ccccc5c4)c6cc(OCCCO)ccc6N1C(=O)c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 F09 mock treatment 0.0 0.0211 0.05 -0.04 -0.0311 -0.09 0.19 0.225137305699482 0.46381271684388 0.2472 0.5213 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 F10 mock treatment 0.0 0.0211 0.05 -0.125 -0.116 -0.32 0.063 0.0981373056994819 0.202175868805024 -0.0387 -0.1016 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 F11 compound treatment 0.063 0.0841 0.2 -0.087 -0.0781 -0.21 0.0 0.0351373056994819 0.072387511116458 0.0322 0.1071 3189029 PK04_107109 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2ccc(o2)c3cccc(c3)C(F)(F)F)C(=O)c4ccc(cc4)c5ccccc5)c6cc(OCCCO)ccc6N1C(=O)c7ccc(cc7)c8ccccc8 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 F12 compound treatment 0.4 0.421 0.99 0.32 0.329 0.9 0.174 0.209137305699482 0.430850594256308 1.3425 0.9531 3070859 PK04_107110 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccc(cc2)c3ccccc3)[C@@H](NC(=O)c4ccc(cc4)c5ccccc5)c6cc(OCCCO)ccc6N1C(=O)c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 F13 compound treatment 0.316 0.337 0.79 -0.187 -0.178 -0.49 0.0 0.0351373056994819 0.072387511116458 0.2172 0.2324 3189030 PK04_107111 COc1ccc(CC(=O)N2[C@H](C(CC=C)OC(=O)C)[C@@H](N(Cc3cc4ccccc4o3)C(=O)c5ccc(cc5)c6ccccc6)c7cc(OCCCO)ccc27)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 F14 compound treatment -0.083 -0.0619 -0.15 0.188 0.197 0.54 -0.167 -0.131862694300518 -0.271654643391329 0.0715 0.1149 3189031 PK04_107112 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccc(cc2)c3ccccc3)[C@@H](NC(=O)C4CCCCC4)c5cc(OCCCO)ccc5N1C(=O)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 F15 compound treatment 0.207 0.228 0.54 0.056 0.0649 0.18 -0.175 -0.139862694300518 -0.288135704685115 0.2465 0.3884 3070862 PK04_107113 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2cc3ccccc3o2)C(=O)c4ccc(cc4)c5ccccc5)c6cc(OCCCO)ccc6N1C(=O)c7ccc8ccccc8c7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 F16 compound treatment 0.208 0.229 0.54 -0.205 -0.196 -0.54 0.119 0.154137305699482 0.317543297861528 0.1835 0.2223 3189032 PK04_107114 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccc(cc2)c3ccccc3)[C@@H](NC(=O)CC(C)C)c4cc(OCCCO)ccc4N1C(=O)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 F17 mock treatment -0.289 -0.268 -0.63 0.083 0.0919 0.25 0.071 0.106137305699482 0.21865693009881 -0.0917 -0.1286 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 F18 mock treatment 0.214 0.235 0.55 0.0 0.00894 0.02 0.105 0.140137305699482 0.288701440597402 0.5002 0.8011 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 F19 compound treatment 0.077 0.0981 0.23 0.167 0.176 0.48 0.192 0.227137305699482 0.467932982167327 0.6825 0.9596 3189033 PK04_107115 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2cc3ccccc3o2)C(=O)c4ccc(cc4)c5ccccc5)c6cc(OCCCO)ccc6N1C(=O)Cc7ccc8ccccc8c7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 F20 compound treatment 0.286 0.307 0.72 -0.214 -0.205 -0.56 0.87 0.905137305699482 1.86470292681571 1.1684 0.5624 3070022 PK04_107116 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccc(cc2)c3ccccc3)[C@@H](NC(=O)c4ccccc4)c5cc(OCCCO)ccc5N1C(=O)Cc6ccc(OC)cc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 F21 compound treatment -0.158 -0.137 -0.32 -0.194 -0.185 -0.51 -0.069 -0.0338626943005181 -0.0697616425424479 -0.5198 -0.8578 3189034 PK04_107117 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2cc3ccccc3o2)C(=O)c4ccc(cc4)c5ccccc5)c6cc(OCCCO)ccc6N1C(=O)c7ccc8ccccc8n7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 F22 compound treatment 0.048 0.0691 0.16 0.083 0.0919 0.25 0.412 0.447137305699482 0.921162167746447 0.7716 0.7963 3189035 PK04_107118 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccc(cc2)c3ccccc3)[C@@H](NC(=O)Cc4ccc(OC)cc4)c5cc(OCCCO)ccc5N1C(=O)Cc6ccc(OC)cc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 F23 compound treatment 0.867 0.888 2.09 0.103 0.112 0.31 0.12 0.155137305699482 0.319603430523251 1.5683 0.7343 3070031 PK04_107119 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2cc3ccccc3o2)C(=O)c4ccc(cc4)c5ccccc5)c6cc(OCCCO)ccc6N1C(=O)c7ccc(cc7)c8ccccc8 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 F24 compound treatment 0.105 0.126 0.3 0.067 0.0759 0.21 0.182 0.217137305699482 0.447331655550094 0.55 0.9551 3189036 PK04_107120 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccccc2c3ccccc3)[C@@H](NC(=O)Cc4ccc(OC)cc4)c5cc(OCCCO)ccc5N1C(=O)Cc6ccc(OC)cc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 G01 compound treatment -0.172 -0.151 -0.35 0.053 0.0619 0.17 -0.133 -0.0978626943005181 -0.201610132892737 -0.2231 -0.5044 3220772 PK04_107121 COC(=O)c1c(CC[C@@H](CO)NC(=O)NCCc2c[nH]c3ccccc23)oc(C(=O)Cc4ccccc4)c1C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 G02 compound treatment 0.391 0.412 0.97 0.103 0.112 0.31 0.083 0.118137305699482 0.24337852203949 0.8778 0.8394 3070078 PK04_107122 CC[C@@H]1O[Si](C(C)C)(C(C)C)c2c1cc(nc2c3ccc(Oc4ccccc4)cc3)c5cc(C)c(OC)c(C)c5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 G03 mock treatment 0.348 0.369 0.87 0.031 0.0399 0.11 -0.286 -0.250862694300518 -0.516810430136398 0.2663 0.262 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 G04 mock treatment -0.095 -0.0739 -0.17 -0.237 -0.228 -0.63 -0.114 -0.0788626943005181 -0.162467612319995 -0.5559 -0.8294 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 G05 compound treatment -0.31 -0.289 -0.68 0.186 0.195 0.54 1.861 1.89613730569948 2.77501321781526 1.5191 0.5226 3220775 PK04_107123 COC(=O)c1c(CC[C@@H](CO)NC(=O)Nc2nc[nH]n2)oc(C(=O)Cc3ccccc3)c1C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 G06 compound treatment -0.069 -0.0479 -0.11 0.107 0.116 0.32 0.174 0.209137305699482 0.430850594256308 0.3677 0.6714 3070081 PK04_107124 CC(C)[Si]1(OCc2c1c(nc(c3ccc(o3)c4ccc(Cl)c(Cl)c4)c2C)c5ccccc5)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 G07 compound treatment -0.412 -0.391 -0.92 -0.333 -0.324 -0.89 0.425 0.460137305699482 0.94794389234885 -0.4977 -0.3125 3189039 PK04_107125 OC(=O)[C@H](Cc1ccccc1)n2cc(nn2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 G08 compound treatment -0.056 -0.0349 -0.08 -0.081 -0.0721 -0.2 -0.042 -0.00686269430051811 -0.0141380606759195 -0.1699 -0.7908 3189040 PK04_107126 COc1c(C)cc(cc1C)c2nc(c3c(CO[Si]3(C(C)C)C(C)C)c2C)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 G09 compound treatment 0.0 0.0211 0.05 0.774 0.783 2.15 -0.15 -0.114862694300518 -0.236632388142033 1.1341 0.5239 3070086 PK04_107127 N[C@@H](Cc1ccccc1)C(=O)NCc2cn(CCCNC(=N)N)nn2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 G10 compound treatment 0.067 0.0881 0.21 -0.069 -0.0601 -0.17 -0.045 -0.0098626943005181 -0.0203184586610893 0.0127 0.0477 3189041 PK04_107128 COc1ccc(cn1)c2nc(c3c(CO[Si]3(C(C)C)C(C)C)c2C)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 G11 compound treatment 0.267 0.288 0.68 0.103 0.112 0.31 -0.125 -0.0898626943005181 -0.185129071598951 0.462 0.6024 3070089 PK04_107129 CC(C)[C@@H](C(=O)O)n1cc(nn1)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 G12 compound treatment 0.4 0.421 0.99 0.059 0.0679 0.19 0.182 0.217137305699482 0.447331655550094 0.938 0.8505 3189042 PK04_107130 CC(C)[Si]1(O[C@H](c2cc(nc(c21)c3ccccc3)c4ccc(o4)c5ccc(Cl)c(Cl)c5)c6ccccc6)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 G13 compound treatment -0.091 -0.0699 -0.16 0.263 0.272 0.75 0.36 0.395137305699482 0.814035269336837 0.8065 0.7219 3070134 PK04_107131 OC(=O)[C@H](Cc1ccccc1)n2cc(nn2)C3(O)CCCCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 G14 compound treatment 1.04 1.06 2.45 0.6 0.609 1.67 0.0 0.0351373056994819 0.072387511116458 2.4219 0.8163 3070137 PK04_107132 COc1c(C)cc(cc1C)c2cc3[C@@H](O[Si](C(C)C)(C(C)C)c3c(n2)c4ccccc4)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 G15 compound treatment 0.0 0.0211 0.05 0.488 0.497 1.37 -0.243 -0.207862694300518 -0.428224725682298 0.5698 0.3979 3189043 PK04_107133 N[C@@H](Cc1ccccc1)Cn2cc(nn2)C3(O)CCCCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 G16 compound treatment 0.478 0.499 1.17 -0.057 -0.0481 -0.13 -0.275 -0.239862694300518 -0.494148970857443 0.3164 0.247 3189044 PK04_107134 COc1ccc(cn1)c2cc3[C@@H](O[Si](C(C)C)(C(C)C)c3c(n2)c4ccccc4)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 G17 compound treatment 0.16 0.181 0.43 0.765 0.774 2.13 0.444 0.479137305699482 0.987086412921592 2.0437 0.8576 3070143 PK04_107135 N[C@@H](Cc1ccccc1)Cn2cc(nn2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 G18 compound treatment 0.04 0.0611 0.14 0.267 0.276 0.76 0.115 0.150137305699482 0.309302767214635 0.6993 0.8412 3189045 PK04_107136 CC(C)[Si]1(O[C@H](c2cc(nc(c21)c3ccccc3)C4CC4)c5ccccc5)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 G19 mock treatment 0.0 0.0211 0.05 -0.308 -0.299 -0.82 0.276 0.311137305699482 0.640984125752082 -0.0757 -0.0725 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 G20 mock treatment -0.059 -0.0379 -0.09 -0.094 -0.0851 -0.23 1.846 1.88113730569948 2.76686765233091 1.4111 0.5079 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 G21 compound treatment 0.059 0.0801 0.19 0.133 0.142 0.39 -0.434 -0.398862694300518 -0.821710064071443 -0.1404 -0.1512 3070191 PK04_107137 N[C@@H](Cc1ccccc1)C(=O)NCc2cn(Cc3ccccc3)nn2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 G22 compound treatment 0.133 0.154 0.36 -0.088 -0.0791 -0.22 0.0 0.0351373056994819 0.072387511116458 0.1257 0.2931 3189046 PK04_107138 CC(C)[Si]1(OCc2cc(nc(CCc3ccccc3)c21)c4ccc(o4)c5ccc(Cl)c(Cl)c5)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 G23 compound treatment 0.125 0.146 0.34 0.333 0.342 0.94 0.091 0.126137305699482 0.259859583333276 0.8909 0.8619 3070196 PK04_107139 CC(C)[C@@H](C(=O)O)n1cc(nn1)c2ccccn2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 G24 compound treatment 0.048 0.0691 0.16 0.133 0.142 0.39 -0.033 0.0021373056994819 0.00440313327958996 0.3216 0.761 3189047 PK04_107140 COc1c(C)cc(cc1C)c2cc3CO[Si](C(C)C)(C(C)C)c3c(CCc4ccccc4)n2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 H01 compound treatment 0.0 0.0211 0.05 0.273 0.282 0.77 -0.043 -0.0078626943005181 -0.0161981933376428 0.4666 0.6009 3189157 PK04_107141 COc1ccc(CC(=O)N2[C@H](C(CC=C)OC(=O)C)[C@@H](N(Cc3cccc4ccccc34)C(=O)c5ccc(cc5)c6ccccc6)c7cc(OCCCO)ccc27)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 H02 compound treatment 0.409 0.43 1.01 0.314 0.323 0.89 0.026 0.0611373056994819 0.125950960321263 1.1692 0.865 3189158 PK04_107142 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccc(cc2)c3ccccc3)[C@@H](NC(=O)c4ccc5ccccc5c4)c6cc(OCCCO)ccc6N1C(=O)Cc7ccc(OC)cc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 H03 mock treatment -0.133 -0.112 -0.26 0.393 0.402 1.1 -0.197 -0.161862694300518 -0.333458623243027 0.2932 0.2477 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 H04 mock treatment 0.185 0.206 0.48 0.243 0.252 0.69 -0.269 -0.233862694300518 -0.481788174887103 0.4015 0.4127 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 H05 compound treatment 0.586 0.607 1.43 0.029 0.0379 0.1 0.768 0.803137305699482 1.65456939531993 1.84 0.8409 3070201 PK04_107143 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2cccc3ccccc23)C(=O)c4ccc(cc4)c5ccccc5)c6cc(OCCCO)ccc6N1C(=O)c7ccc8ccccc8c7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 H06 compound treatment 0.5 0.521 1.23 0.146 0.155 0.43 0.279 0.314137305699482 0.647164523737252 1.3272 0.9152 3189159 PK04_107144 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccc(cc2)c3ccccc3)[C@@H](NC(=O)c4ccc(cc4)c5ccccc5)c6cc(OCCCO)ccc6N1C(=O)Cc7ccc(OC)cc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 H07 compound treatment -0.071 -0.0499 -0.12 0.094 0.103 0.28 -0.209 -0.173862694300518 -0.358180215183706 -0.1112 -0.236 3071172 PK04_107145 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2cccc3ccccc23)C(=O)c4ccc(cc4)c5ccccc5)c6cc(OCCCO)ccc6N1C(=O)Cc7ccc8ccccc8c7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 H08 compound treatment 0.238 0.259 0.61 0.233 0.242 0.66 0.633 0.668137305699482 1.37645148598729 1.5304 0.93 3071173 PK04_107146 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccc(cc2)c3ccccc3)[C@@H](NC(=O)C4CCCCC4)c5cc(OCCCO)ccc5N1C(=O)Cc6ccc(OC)cc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 H09 compound treatment 0.073 0.0941 0.22 0.067 0.0759 0.21 -0.086 -0.0508626943005181 -0.104783897791744 0.1878 0.5837 3071174 PK04_107147 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2cccc3ccccc23)C(=O)c4ccc(cc4)c5ccccc5)c6cc(OCCCO)ccc6N1C(=O)c7ccc8ccccc8n7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 H10 compound treatment 0.077 0.0981 0.23 -0.125 -0.116 -0.32 0.488 0.523137305699482 1.07773225003742 0.5714 0.498 3189160 PK04_107148 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccc(cc2)c3ccccc3)[C@@H](NC(=O)CC(C)C)c4cc(OCCCO)ccc4N1C(=O)Cc5ccc(OC)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 H11 compound treatment 0.2 0.221 0.52 -0.262 -0.253 -0.7 0.033 0.0681373056994819 0.140371888953326 -0.0201 -0.0228 3189161 PK04_107149 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2cccc3ccccc23)C(=O)c4ccc(cc4)c5ccccc5)c6cc(OCCCO)ccc6N1C(=O)c7ccc(cc7)c8ccccc8 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 H12 compound treatment -0.059 -0.0379 -0.09 0.065 0.0739 0.2 -0.053 -0.0178626943005181 -0.0367995199548755 0.0446 0.1983 3071175 PK04_107150 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccc(cc2)c3ccccc3)[C@@H](NC(=O)c4ccccc4)c5cc(OCCCO)ccc5N1C(=O)c6ccc7ccccc7n6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 H13 compound treatment 0.208 0.229 0.54 0.545 0.554 1.52 -0.036 -8.62694300518101E-4 -0.00177726470557985 1.1889 0.7363 3189162 PK04_107151 COc1ccc(CC(=O)N2[C@H](C(CC=C)OC(=O)C)[C@@H](N(Cc3ccc(cc3)c4ccccc4)C(=O)c5ccc(cc5)c6ccccc6)c7cc(OCCCO)ccc27)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 H14 compound treatment 0.227 0.248 0.58 0.267 0.276 0.76 0.143 0.178137305699482 0.366986481742886 0.9866 0.9627 3189163 PK04_107152 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccc(cc2)c3ccccc3)[C@@H](NC(=O)Cc4ccc(OC)cc4)c5cc(OCCCO)ccc5N1C(=O)c6ccc7ccccc7n6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 H15 compound treatment -0.147 -0.126 -0.3 -0.029 -0.0201 -0.06 0.027 0.0621373056994819 0.128011092982986 -0.1289 -0.3938 3071176 PK04_107153 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2ccc(cc2)c3ccccc3)C(=O)c4ccc(cc4)c5ccccc5)c6cc(OCCCO)ccc6N1C(=O)c7ccc8ccccc8c7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 H16 compound treatment 0.111 0.132 0.31 0.4 0.409 1.12 -0.032 0.0031373056994819 0.00646326594131324 0.8319 0.7136 3189164 PK04_107154 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccccc2c3ccccc3)[C@@H](NC(=O)c4ccccc4)c5cc(OCCCO)ccc5N1C(=O)c6ccc7ccccc7n6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 H17 compound treatment -0.094 -0.0729 -0.17 0.344 0.353 0.97 0.188 0.223137305699482 0.459692451520434 0.7263 0.6683 3189165 PK04_107155 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2ccc(cc2)c3ccccc3)C(=O)c4ccc(cc4)c5ccccc5)c6cc(OCCCO)ccc6N1C(=O)Cc7ccc8ccccc8c7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 H18 compound treatment 0.185 0.206 0.48 0.289 0.298 0.82 -0.295 -0.259862694300518 -0.535351624091908 0.4435 0.4062 3071177 PK04_107156 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccc(cc2)c3ccccc3)[C@@H](NC(=O)c4ccc5ccccc5c4)c6cc(OCCCO)ccc6N1C(=O)c7ccc8ccccc8n7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 H19 mock treatment 0.333 0.354 0.83 0.278 0.287 0.79 0.048 0.0831373056994819 0.171273878879175 1.0351 0.8925 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 H20 mock treatment 0.095 0.116 0.27 0.067 0.0759 0.21 0.0 0.0351373056994819 0.072387511116458 0.32 0.9109 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 H21 compound treatment 0.056 0.0771 0.18 0.091 0.0999 0.27 0.147 0.182137305699482 0.375227012389779 0.4799 0.9615 3189166 PK04_107157 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2ccc(cc2)c3ccccc3)C(=O)c4ccc(cc4)c5ccccc5)c6cc(OCCCO)ccc6N1C(=O)c7ccc8ccccc8n7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 H22 compound treatment -0.276 -0.255 -0.6 0.214 0.223 0.61 0.125 0.160137305699482 0.329904093831867 0.198 0.2155 3189167 PK04_107158 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccccc2c3ccccc3)[C@@H](NC(=O)Cc4ccc(OC)cc4)c5cc(OCCCO)ccc5N1C(=O)c6ccc7ccccc7n6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 H23 compound treatment 0.19 0.211 0.5 0.31 0.319 0.88 0.611 0.646137305699482 1.33112856742938 1.5612 0.9353 3071178 PK04_107159 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2ccc(cc2)c3ccccc3)C(=O)c4ccc(cc4)c5ccccc5)c6cc(OCCCO)ccc6N1C(=O)c7ccc(cc7)c8ccccc8 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 H24 compound treatment 0.263 0.284 0.67 0.3 0.309 0.85 0.333 0.368137305699482 0.758411687470308 1.3139 0.9953 3189168 PK04_107160 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccc(cc2)c3ccccc3)[C@@H](NC(=O)C4CCCCC4)c5cc(OCCCO)ccc5N1C(=O)c6ccc7ccccc7n6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 I01 compound treatment 0.258 0.279 0.66 0.125 0.134 0.37 -0.045 -0.0098626943005181 -0.0203184586610893 0.5799 0.7701 3071179 PK04_107161 CC(C)[C@@H](C(=O)O)n1cc(nn1)C2(O)CCCCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 I02 compound treatment 0.048 0.0691 0.16 0.125 0.134 0.37 -0.103 -0.0678626943005181 -0.139806153041039 0.2256 0.5297 3189169 PK04_107162 COc1ccc(cn1)c2cc3CO[Si](C(C)C)(C(C)C)c3c(CCc4ccccc4)n2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 I03 compound treatment -0.083 -0.0619 -0.15 0.0 0.00894 0.02 -0.091 -0.0558626943005181 -0.11508456110036 -0.1363 -0.7281 3071180 PK04_107163 OC(=O)[C@H](Cc1ccccc1)n2cc(nn2)c3ccccn3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 I04 compound treatment -0.18 -0.159 -0.37 -0.192 -0.183 -0.5 0.0 0.0351373056994819 0.072387511116458 -0.4644 -0.7362 3189170 PK04_107164 COc1cc(Cc2cc3CO[Si](C(C)C)(C(C)C)c3c(CCc4ccccc4)n2)cc(OC)c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 I05 mock treatment 1.053 1.07 2.46 0.0 0.00894 0.02 -0.03 0.0051373056994819 0.0105835312647598 1.443 0.5856 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 I06 mock treatment 0.0 0.0211 0.05 0.048 0.0569 0.16 -0.056 -0.0208626943005181 -0.0429799179400454 0.0942 0.5551 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 I07 compound treatment -0.176 -0.155 -0.36 0.136 0.145 0.4 -0.162 -0.126862694300518 -0.261353980082712 -0.1313 -0.219 3071181 PK04_107165 COc1cccc(C[C@H]2C[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)N3C(=O)[C@]4(O[C@@]23[C@H]5[C@@H]4C(=O)N(C)C5=O)C(=O)C)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 I08 compound treatment -0.136 -0.115 -0.27 0.476 0.485 1.33 0.229 0.264137305699482 0.544157890651088 0.9275 0.6333 3189171 PK04_107166 CC(C)[Si]1(OCc2cc(nc(CCc3ccccc3)c21)C4CC4)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 I09 compound treatment 0.0 0.0211 0.05 0.273 0.282 0.77 -0.059 -0.0238626943005181 -0.0491603159252152 0.4476 0.5754 3189172 PK04_107167 COc1cccc(C[C@H]2C[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)N3C(=O)[C@@]4(O[C@]23[C@@H]5[C@H]4C(=O)N(C)C5=O)C(=O)C)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 I10 compound treatment 0.05 0.0711 0.17 -0.04 -0.0311 -0.09 0.306 0.341137305699482 0.70278810560378 0.4531 0.6228 3071182 PK04_107168 CC(C)[Si]1(OCc2cc(CCCc3cc4CO[Si](C(C)C)(C(C)C)c4c(CCc5ccccc5)n3)nc(CCc6ccccc6)c21)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 I11 compound treatment -0.071 -0.0499 -0.12 0.0 0.00894 0.02 -0.053 -0.0178626943005181 -0.0367995199548755 -0.0748 -0.5965 3189173 PK04_107169 NC(=N)NCc1cn(CCc2c[nH]c3ccccc23)nn1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 I12 compound treatment 0.235 0.256 0.6 0.158 0.167 0.46 -0.143 -0.107862694300518 -0.22221145950997 0.4844 0.6138 3189286 PK04_107170 CC(C)[Si]1(O[C@H](c2cc(nc(CCc3ccccc3)c21)c4ccc(o4)c5ccc(Cl)c(Cl)c5)c6ccccc6)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 I13 compound treatment 0.067 0.0881 0.21 0.059 0.0679 0.19 -0.1 -0.0648626943005181 -0.133625755055869 0.1503 0.486 3071183 PK04_107171 COc1ccc(cc1)[C@H]2OC[C@@H]3C[C@H](Cc4ccccc4)C(=O)N23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 I14 compound treatment 0.214 0.235 0.55 0.125 0.134 0.37 -0.024 0.0111373056994819 0.0229443272350994 0.5451 0.82 3189287 PK04_107172 COc1c(C)cc(cc1C)c2cc3[C@@H](O[Si](C(C)C)(C(C)C)c3c(CCc4ccccc4)n2)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 I15 compound treatment -0.227 -0.206 -0.48 0.0 0.00894 0.02 -0.071 -0.0358626943005181 -0.0738819078658945 -0.3081 -0.6281 3071184 PK04_107173 COc1ccc(cc1)[C@H]2OC[C@@H]3C[C@@H](Cc4ccccc4)C(=O)N23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 I16 compound treatment 0.161 0.182 0.43 0.0 0.00894 0.02 -0.325 -0.289862694300518 -0.597155603943606 -0.0832 -0.1132 3189288 PK04_107174 COc1ccc(cn1)c2cc3[C@@H](O[Si](C(C)C)(C(C)C)c3c(CCc4ccccc4)n2)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 I17 compound treatment 0.05 0.0711 0.17 -0.296 -0.287 -0.79 -0.185 -0.149862694300518 -0.308737031302348 -0.537 -0.622 3071185 PK04_107175 COc1ccc(cc1)[C@H]2OC[C@@H]3CC4(CC=CC4)C(=O)N23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 I18 compound treatment 0.222 0.243 0.57 -0.217 -0.208 -0.57 -0.267 -0.231862694300518 -0.477667909563656 -0.2756 -0.2935 3189289 PK04_107176 COc1cc(Cc2cc3[C@@H](O[Si](C(C)C)(C(C)C)c3c(CCc4ccccc4)n2)c5ccccc5)cc(OC)c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 I19 compound treatment 0.111 0.132 0.31 0.316 0.325 0.89 -0.091 -0.0558626943005181 -0.11508456110036 0.6285 0.6599 3071186 PK04_107177 COc1ccc(cc1)[C@H]2OC[C@@H]3CCC(=O)N23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 I20 compound treatment -0.226 -0.205 -0.48 -0.143 -0.134 -0.37 -0.061 -0.0258626943005181 -0.0532805812486617 -0.5217 -0.8567 3189171 PK04_107178 CC(C)[Si]1(OCc2cc(nc(CCc3ccccc3)c21)C4CC4)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 I21 mock treatment 0.067 0.0881 0.21 0.227 0.236 0.65 0.118 0.153137305699482 0.315483165199804 0.6761 0.9013 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 I22 mock treatment 0.0 0.0211 0.05 -0.115 -0.106 -0.29 -0.15 -0.114862694300518 -0.236632388142033 -0.2762 -0.7294 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 I23 compound treatment -0.143 -0.122 -0.29 -0.08 -0.0711 -0.2 -0.167 -0.131862694300518 -0.271654643391329 -0.4351 -0.9875 3189290 PK04_107179 COc1ccc(cc1)[C@H]2OC[C@@H]3CC(CC=C)(CC=C)C(=O)N23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 I24 compound treatment 0.588 0.609 1.43 -0.15 -0.141 -0.39 -0.045 -0.0098626943005181 -0.0203184586610893 0.5918 0.3986 3071182 PK04_107180 CC(C)[Si]1(OCc2cc(CCCc3cc4CO[Si](C(C)C)(C(C)C)c4c(CCc5ccccc5)n3)nc(CCc6ccccc6)c21)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 J01 compound treatment 0.0 0.0211 0.05 -0.375 -0.366 -1.01 -0.286 -0.250862694300518 -0.516810430136398 -0.8504 -0.7513 3189291 PK04_107181 COc1ccc(CC(=O)N2[C@H](C(CC=C)OC(=O)C)[C@@H](N(Cc3ccc(o3)c4cccc(c4)C(F)(F)F)C(=O)Cc5ccc(F)cc5)c6cc(OCCCO)ccc26)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 J02 compound treatment 0.222 0.243 0.57 0.063 0.0719 0.2 -0.026 0.0091373056994819 0.0188240619116529 0.4552 0.7519 3071187 PK04_107182 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccc(cc2)c3ccccc3)[C@@H](NC(=O)CC(C)C)c4cc(OCCCO)ccc4N1C(=O)c5ccc6ccccc6n5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 J03 compound treatment -0.045 -0.0239 -0.06 0.0 0.00894 0.02 1.25 1.28513730569948 2.36505627359149 1.3472 0.5694 3189292 PK04_107183 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2ccc(o2)c3cccc(c3)C(F)(F)F)C(=O)Cc4ccc(F)cc4)c5cc(OCCCO)ccc5N1C(=O)c6ccc7ccccc7c6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 J04 compound treatment -0.185 -0.164 -0.39 -0.136 -0.127 -0.35 -0.111 -0.0758626943005181 -0.156287214334825 -0.5144 -0.9471 3189293 PK04_107184 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccc(cc2)C(=O)c3ccccc3)[C@@H](NC(=O)c4ccccc4)c5cc(OCCCO)ccc5N1C(=O)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 J05 mock treatment -0.132 -0.111 -0.26 -0.067 -0.0581 -0.16 -0.077 -0.0418626943005181 -0.0862427038362341 -0.2925 -0.9207 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 J06 mock treatment -0.2 -0.179 -0.42 -0.111 -0.102 -0.28 -0.158 -0.122862694300518 -0.253113449435819 -0.551 -0.9744 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 J07 compound treatment -0.143 -0.122 -0.29 0.296 0.305 0.84 0.12 0.155137305699482 0.319603430523251 0.5027 0.534 3071188 PK04_107185 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2ccc(o2)c3cccc(c3)C(F)(F)F)C(=O)Cc4ccc(F)cc4)c5cc(OCCCO)ccc5N1C(=O)Cc6ccc7ccccc7c6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 J08 compound treatment 0.2 0.221 0.52 -0.038 -0.0291 -0.08 -0.32 -0.284862694300518 -0.58685494063499 -0.0846 -0.1073 3189294 PK04_107186 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccc(cc2)C(=O)c3ccccc3)[C@@H](NC(=O)Cc4ccc(OC)cc4)c5cc(OCCCO)ccc5N1C(=O)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 J09 compound treatment -0.353 -0.332 -0.78 -0.259 -0.25 -0.69 -0.056 -0.0208626943005181 -0.0429799179400454 -0.8723 -0.838 3189295 PK04_107187 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2ccc(o2)c3cccc(c3)C(F)(F)F)C(=O)Cc4ccc(F)cc4)c5cc(OCCCO)ccc5N1C(=O)c6ccc7ccccc7n6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 J10 compound treatment 0.188 0.209 0.49 0.136 0.145 0.4 0.0 0.0351373056994819 0.072387511116458 0.5558 0.8724 3071189 PK04_107188 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccc(cc2)C(=O)c3ccccc3)[C@@H](NC(=O)c4ccc5ccccc5n4)c6cc(OCCCO)ccc6N1C(=O)c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 J11 compound treatment -0.286 -0.265 -0.62 -0.259 -0.25 -0.69 -0.167 -0.131862694300518 -0.271654643391329 -0.9133 -0.9449 3189296 PK04_107189 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2ccc(o2)c3cccc(c3)C(F)(F)F)C(=O)Cc4ccc(F)cc4)c5cc(OCCCO)ccc5N1C(=O)c6ccc(cc6)c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 J12 compound treatment -0.045 -0.0239 -0.06 0.179 0.188 0.52 0.35 0.385137305699482 0.793433942719604 0.7238 0.7632 3189297 PK04_107190 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccc(cc2)C(=O)c3ccccc3)[C@@H](NC(=O)c4ccc5ccccc5c4)c6cc(OCCCO)ccc6N1C(=O)c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 J13 compound treatment -0.103 -0.0819 -0.19 0.0 0.00894 0.02 -0.103 -0.0678626943005181 -0.139806153041039 -0.1777 -0.7428 3071190 PK04_107191 COc1ccc(CC(=O)N2[C@H](C(CC=C)OC(=O)C)[C@@H](N(Cc3cc4ccccc4o3)C(=O)Cc5ccc(F)cc5)c6cc(OCCCO)ccc26)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 J14 compound treatment 0.438 0.459 1.08 0.118 0.127 0.35 0.0 0.0351373056994819 0.072387511116458 0.8667 0.7621 3189298 PK04_107192 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccc(cc2)C(=O)c3ccccc3)[C@@H](NC(=O)c4ccc(cc4)c5ccccc5)c6cc(OCCCO)ccc6N1C(=O)c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 J15 compound treatment -0.2 -0.179 -0.42 -0.056 -0.0471 -0.13 0.087 0.122137305699482 0.251619052686383 -0.1723 -0.3399 3071191 PK04_107193 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2cc3ccccc3o2)C(=O)Cc4ccc(F)cc4)c5cc(OCCCO)ccc5N1C(=O)c6ccc7ccccc7c6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 J16 compound treatment -0.16 -0.139 -0.33 -0.15 -0.141 -0.39 0.067 0.102137305699482 0.210416399451917 -0.2909 -0.53 3189299 PK04_107194 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccc(cc2)C(=O)c3ccccc3)[C@@H](NC(=O)C4CCCCC4)c5cc(OCCCO)ccc5N1C(=O)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 J17 compound treatment -0.378 -0.357 -0.84 0.0 0.00894 0.02 0.069 0.104137305699482 0.214536664775364 -0.3467 -0.3999 3189300 PK04_107195 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2cc3ccccc3o2)C(=O)Cc4ccc(F)cc4)c5cc(OCCCO)ccc5N1C(=O)Cc6ccc7ccccc7c6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 J18 compound treatment 0.067 0.0881 0.21 0.333 0.342 0.94 0.211 0.246137305699482 0.507075502740069 0.9549 0.878 3071192 PK04_107196 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccc(cc2)C(=O)c3ccccc3)[C@@H](NC(=O)CC(C)C)c4cc(OCCCO)ccc4N1C(=O)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 J19 compound treatment -0.071 -0.0499 -0.12 -0.042 -0.0331 -0.09 -0.167 -0.131862694300518 -0.271654643391329 -0.277 -0.895 3189301 PK04_107197 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2cc3ccccc3o2)C(=O)Cc4ccc(F)cc4)c5cc(OCCCO)ccc5N1C(=O)c6ccc7ccccc7n6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 J20 compound treatment 0.333 0.354 0.83 0.083 0.0919 0.25 0.105 0.140137305699482 0.288701440597402 0.7935 0.8652 3189302 PK04_107198 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccc(cc2)C(=O)c3ccccc3)[C@@H](NC(=O)c4ccccc4)c5cc(OCCCO)ccc5N1C(=O)Cc6ccc(OC)cc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 J21 mock treatment -0.088 -0.0669 -0.16 0.12 0.129 0.35 0.0 0.0351373056994819 0.072387511116458 0.1555 0.3943 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 J22 mock treatment -0.133 -0.112 -0.26 0.087 0.0959 0.26 0.056 0.0911373056994819 0.187754940172961 0.1086 0.2604 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 J23 compound treatment -0.053 -0.0319 -0.08 -0.061 -0.0521 -0.14 0.111 0.146137305699482 0.301062236567742 0.0479 0.1403 3071251 PK04_107199 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2cc3ccccc3o2)C(=O)Cc4ccc(F)cc4)c5cc(OCCCO)ccc5N1C(=O)c6ccc(cc6)c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 J24 compound treatment 0.048 0.0691 0.16 0.14 0.149 0.41 0.333 0.368137305699482 0.758411687470308 0.768 0.8758 3189414 PK04_107200 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccc(cc2)C(=O)c3ccccc3)[C@@H](NC(=O)Cc4ccc(OC)cc4)c5cc(OCCCO)ccc5N1C(=O)Cc6ccc(OC)cc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 K01 compound treatment 0.158 0.179 0.42 0.15 0.159 0.44 0.0 0.0351373056994819 0.072387511116458 0.5372 0.879 3071252 PK04_107201 COc1cccc(C[C@H]2C[C@@H](CO)NC2=O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 K02 compound treatment 0.409 0.43 1.01 0.167 0.176 0.48 -0.333 -0.297862694300518 -0.613636665237392 0.509 0.3982 3189415 PK04_107202 CCCCCCC#C[Si](O[C@@H](C#C)c1ccccc1)(C(C)C)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 K03 compound treatment -0.108 -0.0869 -0.2 0.174 0.183 0.5 -0.101 -0.0658626943005181 -0.135685887717593 0.0939 0.1678 3071253 PK04_107203 COC(=O)c1c(CC[C@@H](CO)NC(=O)N(C)Cc2ccccc2)oc(C(=O)OCC=C)c1C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 K04 compound treatment 0.095 0.116 0.27 -0.64 -0.631 -1.73 -0.523 -0.487862694300518 -1.00506187096481 -1.4237 -0.7038 3189416 PK04_107204 CCCCCCC#C[Si](OCC#CC)(C(C)C)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 K05 compound treatment -0.048 -0.0269 -0.06 -0.151 -0.142 -0.39 -0.2 -0.164862694300518 -0.339639021228197 -0.458 -0.8786 3189417 PK04_107205 COC(=O)c1c(C(=O)OC)c2oc1CC[C@@H](CO)NC(=O)N[C@@H](Cc3ccccc3)Cn4cc(COC2=O)nn4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 K06 compound treatment -0.152 -0.131 -0.31 -0.185 -0.176 -0.48 -0.111 -0.0758626943005181 -0.156287214334825 -0.5473 -0.9208 3071254 PK04_107206 CC(C)[Si](O[C@@H](C#C)c1ccccc1)(C#Cc2ccccc2)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 K07 mock treatment -0.238 -0.217 -0.51 -0.192 -0.183 -0.5 0.0 0.0351373056994819 0.072387511116458 -0.5432 -0.7543 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 K08 mock treatment 0.118 0.139 0.33 0.118 0.127 0.35 0.0 0.0351373056994819 0.072387511116458 0.4321 0.8933 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 K09 compound treatment 0.0 0.0211 0.05 0.125 0.134 0.37 -0.447 -0.411862694300518 -0.848491788673846 -0.2487 -0.2685 3071255 PK04_107207 NC(=N)NCC#C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 K10 compound treatment -0.4 -0.379 -0.89 -0.2 -0.191 -0.52 -0.143 -0.107862694300518 -0.22221145950997 -0.946 -0.8941 3189418 PK04_107208 CC#CCO[Si](C#Cc1ccccc1)(C(C)C)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 K11 compound treatment 0.462 0.483 1.14 -0.061 -0.0521 -0.14 -0.208 -0.172862694300518 -0.356120082521983 0.368 0.3068 3189419 PK04_107209 OC(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC#C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 K12 compound treatment -0.048 -0.0269 -0.06 0.2 0.209 0.57 0.148 0.183137305699482 0.377287145051503 0.5128 0.7433 3071256 PK04_107210 CC(C)[Si](O[C@@H](C#C)c1ccccc1)(C#Cc2ccc(Oc3ccccc3)cc2)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 K13 compound treatment -0.111 -0.0899 -0.21 0.095 0.104 0.29 -0.25 -0.214862694300518 -0.442645654314361 -0.2127 -0.3748 3189420 PK04_107211 COc1ccc(cc1)[C@H]2OC[C@@H]3C[C@](Cc4ccccc4)(C(=O)OCC=C)C(=O)N23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 K14 compound treatment -0.083 -0.0619 -0.15 0.0 0.00894 0.02 0.0 0.0351373056994819 0.072387511116458 -0.0281 -0.1707 3071257 PK04_107212 CC[C@@H](O[Si](C#Cc1ccc(Oc2ccccc2)cc1)(C(C)C)C(C)C)C#C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 K15 mock treatment -0.24 -0.219 -0.51 -0.341 -0.332 -0.91 0.162 0.197137305699482 0.406129002315628 -0.5896 -0.5247 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 K16 mock treatment -0.111 -0.0899 -0.21 0.273 0.282 0.77 -0.292 -0.256862694300518 -0.529171226106738 0.0197 0.0205 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 K17 compound treatment -0.067 -0.0459 -0.11 -0.051 -0.0421 -0.12 0.043 0.0781373056994819 0.160973215570559 -0.0361 -0.16 1035256 PK04_107213 C#CCNCc1ccccc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 K18 compound treatment 0.185 0.206 0.48 -0.115 -0.106 -0.29 0.03 0.0651373056994819 0.134191490968156 0.1892 0.3254 3189421 PK04_107214 CC(C)[Si](Oc1ccccc1Br)(C#CCCCC#N)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 K19 compound treatment -0.05 -0.0289 -0.07 -0.111 -0.102 -0.28 -0.481 -0.445862694300518 -0.918536299172437 -0.7314 -0.7597 3071258 PK04_107215 CC(C)[C@H](N=[N+]=[N-])C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC#C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 K20 compound treatment 0.211 0.232 0.55 0.0 0.00894 0.02 0.043 0.0781373056994819 0.160973215570559 0.4224 0.7413 3189422 PK04_107216 CC[C@@H](O[Si](C#CCCCC#N)(C(C)C)C(C)C)C#C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 K21 compound treatment 0.063 0.0841 0.2 -0.122 -0.113 -0.31 -0.217 -0.181862694300518 -0.374661276477493 -0.2814 -0.5356 3189423 PK04_107217 [N-]=[N+]=NC[C@H](Cc1ccccc1)NC(=O)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 K22 compound treatment 0.25 0.271 0.64 0.138 0.147 0.4 0.182 0.217137305699482 0.447331655550094 0.8596 0.9797 3071259 PK04_107218 CC(C)[Si](O[C@@H](c1cn(Cc2ccccc2)nn1)c3ccccc3)(C#Cc4ccccc4)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 K23 mock treatment 0.125 0.146 0.34 0.125 0.134 0.37 -0.047 -0.0118626943005181 -0.0244387239845359 0.3968 0.7871 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 K24 mock treatment -0.143 -0.122 -0.29 -0.097 -0.0881 -0.24 0.4 0.435137305699482 0.896440575805768 0.2123 0.2185 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 L01 compound treatment -0.071 -0.0499 -0.12 0.087 0.0959 0.26 0.194 0.229137305699482 0.472053247490773 0.357 0.6452 3189424 PK04_107219 COc1ccc(CC(=O)N2[C@H](C(CC=C)OC(=O)C)[C@@H](N(Cc3cccc4ccccc34)C(=O)Cc5ccc(F)cc5)c6cc(OCCCO)ccc26)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 L02 compound treatment 0.05 0.0711 0.17 0.846 0.855 2.35 -0.148 -0.112862694300518 -0.232512122818587 1.3186 0.5572 3189425 PK04_107220 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccc(cc2)C(=O)c3ccccc3)[C@@H](NC(=O)c4ccc5ccccc5n4)c6cc(OCCCO)ccc6N1C(=O)Cc7ccc(OC)cc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 L03 compound treatment -0.154 -0.133 -0.31 0.057 0.0659 0.18 -0.295 -0.259862694300518 -0.535351624091908 -0.385 -0.596 3071260 PK04_107221 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2cccc3ccccc23)C(=O)Cc4ccc(F)cc4)c5cc(OCCCO)ccc5N1C(=O)c6ccc7ccccc7c6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 L04 compound treatment -0.167 -0.146 -0.34 0.091 0.0999 0.27 0.125 0.160137305699482 0.329904093831867 0.1509 0.2745 3189426 PK04_107222 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccc(cc2)C(=O)c3ccccc3)[C@@H](NC(=O)c4ccc5ccccc5c4)c6cc(OCCCO)ccc6N1C(=O)Cc7ccc(OC)cc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 L05 compound treatment -0.207 -0.186 -0.44 -0.118 -0.109 -0.3 0.059 0.0941373056994819 0.193935338158131 -0.3135 -0.5554 3189427 PK04_107223 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2cccc3ccccc23)C(=O)Cc4ccc(F)cc4)c5cc(OCCCO)ccc5N1C(=O)Cc6ccc7ccccc7c6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 L06 compound treatment 0.154 0.175 0.41 0.2 0.209 0.57 -0.093 -0.0578626943005181 -0.119204826423807 0.5005 0.6984 3071261 PK04_107224 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccc(cc2)C(=O)c3ccccc3)[C@@H](NC(=O)c4ccc(cc4)c5ccccc5)c6cc(OCCCO)ccc6N1C(=O)Cc7ccc(OC)cc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 L07 mock treatment -0.143 -0.122 -0.29 0.056 0.0649 0.18 0.029 0.0641373056994819 0.132131358306433 0.0138 0.038 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 L08 mock treatment 0.35 0.371 0.87 0.0 0.00894 0.02 0.188 0.223137305699482 0.459692451520434 0.7836 0.794 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 L09 compound treatment 0.111 0.132 0.31 0.033 0.0419 0.12 -0.194 -0.158862694300518 -0.327278225257857 0.057 0.1224 3189428 PK04_107225 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2cccc3ccccc23)C(=O)Cc4ccc(F)cc4)c5cc(OCCCO)ccc5N1C(=O)c6ccc7ccccc7n6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 L10 compound treatment 0.269 0.29 0.68 0.185 0.194 0.53 0.0 0.0351373056994819 0.072387511116458 0.7435 0.8557 3189429 PK04_107226 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccc(cc2)C(=O)c3ccccc3)[C@@H](NC(=O)C4CCCCC4)c5cc(OCCCO)ccc5N1C(=O)Cc6ccc(OC)cc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 L11 compound treatment -0.174 -0.153 -0.36 0.0 0.00894 0.02 -0.097 -0.0618626943005181 -0.1274453570707 -0.267 -0.6984 3071262 PK04_107227 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2cccc3ccccc23)C(=O)Cc4ccc(F)cc4)c5cc(OCCCO)ccc5N1C(=O)c6ccc(cc6)c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 L12 compound treatment 0.3 0.321 0.76 0.222 0.231 0.63 0.1 0.135137305699482 0.278400777288785 0.9632 0.9397 3189430 PK04_107228 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccc(cc2)C(=O)c3ccccc3)[C@@H](NC(=O)CC(C)C)c4cc(OCCCO)ccc4N1C(=O)Cc5ccc(OC)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 L13 compound treatment -0.16 -0.139 -0.33 0.5 0.509 1.4 0.25 0.285137305699482 0.587420676547277 0.9579 0.6174 3189431 PK04_107229 COc1ccc(CC(=O)N2[C@H](C(CC=C)OC(=O)C)[C@@H](N(Cc3ccc(cc3)c4ccccc4)C(=O)Cc5ccc(F)cc5)c6cc(OCCCO)ccc26)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 L14 compound treatment 0.81 0.831 1.96 0.433 0.442 1.21 0.56 0.595137305699482 1.22606180168149 2.5378 0.9732 3071263 PK04_107230 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccc(cc2)C(=O)c3ccccc3)[C@@H](NC(=O)c4ccccc4)c5cc(OCCCO)ccc5N1C(=O)c6ccc7ccccc7n6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 L15 mock treatment 0.115 0.136 0.32 -0.094 -0.0851 -0.23 -0.054 -0.0188626943005181 -0.0388596526165988 0.0275 0.069 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 L16 mock treatment 0.103 0.124 0.29 0.333 0.342 0.94 0.273 0.308137305699482 0.634803727766912 1.0775 0.9203 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 L17 compound treatment 0.481 0.502 1.18 0.233 0.242 0.66 0.25 0.285137305699482 0.587420676547277 1.4049 0.951 3189432 PK04_107231 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2ccc(cc2)c3ccccc3)C(=O)Cc4ccc(F)cc4)c5cc(OCCCO)ccc5N1C(=O)c6ccc7ccccc7c6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 L18 compound treatment -0.04 -0.0189 -0.04 0.152 0.161 0.44 0.525 0.560137305699482 1.15395715852118 0.8959 0.7245 3189547 PK04_107232 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccc(cc2)C(=O)c3ccccc3)[C@@H](NC(=O)Cc4ccc(OC)cc4)c5cc(OCCCO)ccc5N1C(=O)c6ccc7ccccc7n6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 L19 compound treatment 0.097 0.118 0.28 -0.161 -0.152 -0.42 -0.156 -0.120862694300518 -0.248993184112373 -0.2246 -0.4009 3071264 PK04_107233 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2ccc(cc2)c3ccccc3)C(=O)Cc4ccc(F)cc4)c5cc(OCCCO)ccc5N1C(=O)Cc6ccc7ccccc7c6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 L20 compound treatment 0.5 0.521 1.23 0.462 0.471 1.29 -0.03 0.0051373056994819 0.0105835312647598 1.461 0.8196 3189548 PK04_107234 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccc(cc2)C(=O)c3ccccc3)[C@@H](NC(=O)c4ccc5ccccc5n4)c6cc(OCCCO)ccc6N1C(=O)c7ccc8ccccc8n7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 L21 compound treatment 0.053 0.0741 0.17 -0.111 -0.102 -0.28 0.129 0.164137305699482 0.33814462447876 0.134 0.2835 3189549 PK04_107235 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2ccc(cc2)c3ccccc3)C(=O)Cc4ccc(F)cc4)c5cc(OCCCO)ccc5N1C(=O)c6ccc7ccccc7n6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 L22 compound treatment 0.219 0.24 0.56 0.296 0.305 0.84 -0.525 -0.489862694300518 -1.00918213628826 0.2272 0.1591 3071265 PK04_107236 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccc(cc2)C(=O)c3ccccc3)[C@@H](NC(=O)c4ccc5ccccc5c4)c6cc(OCCCO)ccc6N1C(=O)c7ccc8ccccc8n7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 L23 mock treatment 0.238 0.259 0.61 0.0 0.00894 0.02 -0.057 -0.0218626943005181 -0.0450400506017686 0.3401 0.556 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 L24 mock treatment 0.083 0.104 0.24 0.115 0.124 0.34 0.241 0.276137305699482 0.568879482591767 0.6665 0.9429 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 M01 compound treatment -0.179 -0.158 -0.37 0.375 0.384 1.05 0.207 0.242137305699482 0.498834972093176 0.6827 0.5574 3189550 PK04_107237 COc1cccc(C[C@]2(C[C@@H](CO)NC2=O)C(=O)OCc3ccccc3)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 M02 compound treatment 0.0 0.0211 0.05 0.294 0.303 0.83 -0.023 0.0121373056994819 0.0250044598968227 0.5237 0.6277 3071266 PK04_107238 CC(C)[Si](O[C@@H](c1cn(Cc2ccccc2)nn1)c3ccccc3)(C#CCCc4ccccc4)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 M03 compound treatment 0.159 0.18 0.42 0.235 0.244 0.67 -0.173 -0.137862694300518 -0.284015439361668 0.4677 0.5552 3189551 PK04_107239 COc1cccc(C[C@@]2(C[C@@H](CO)NC2=O)C(=O)OCc3ccccc3)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 M04 compound treatment 0.122 0.143 0.34 0.0 0.00894 0.02 -0.266 -0.230862694300518 -0.475607776901933 -0.066 -0.1132 3189552 PK04_107240 CC(C)[Si](O[C@@H](c1cn(Cc2ccccc2)nn1)c3ccccc3)(C#C[Si](C(C)C)(C(C)C)C(C)C)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 M05 compound treatment -0.211 -0.19 -0.45 0.263 0.272 0.75 -0.302 -0.266862694300518 -0.549772552723971 -0.1439 -0.1398 3071267 PK04_107241 CN(C)S(=O)(=O)NCC#C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 M06 compound treatment -0.062 -0.0409 -0.1 -0.174 -0.165 -0.45 0.286 0.321137305699482 0.661585452369314 0.0646 0.08 3189553 PK04_107242 CC[C@@H](O[Si](C#C[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C)c1cn(nn1)[C@H](CO)Cc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 M07 compound treatment -0.294 -0.273 -0.64 -0.143 -0.134 -0.37 -0.184 -0.148862694300518 -0.306676898640624 -0.7604 -0.9491 3414058 PK04_107243 COC(=O)c1c(C(=O)OC)c2oc1CC[C@@H](CO)NC(=O)N(C)Cc3cn(C[C@H](Cc4ccccc4)NC2=O)nn3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 M08 compound treatment -0.118 -0.0969 -0.23 0.048 0.0569 0.16 0.194 0.229137305699482 0.472053247490773 0.2313 0.4228 3189554 PK04_107244 CC[C@@H](O[Si](C#C[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C)c1cn(Cc2cccc(Cl)c2)nn1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 M09 mock treatment 0.133 0.154 0.36 -0.037 -0.0281 -0.08 -0.045 -0.0098626943005181 -0.0203184586610893 0.1531 0.4124 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 M10 mock treatment -0.067 -0.0459 -0.11 -0.045 -0.0361 -0.1 -0.211 -0.175862694300518 -0.362300480507153 -0.3287 -0.8411 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 M11 compound treatment -0.143 -0.122 -0.29 -0.273 -0.264 -0.73 -0.333 -0.297862694300518 -0.613636665237392 -0.9387 -0.9458 3189555 PK04_107245 COC(=O)c1c(C(=O)OC)c2oc1CC[C@@H](CO)NC(=O)N(Cc3ccccc3)Cc4cn(C[C@H](Cc5ccccc5)NC2=O)nn4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 M12 compound treatment -0.158 -0.137 -0.32 0.1 0.109 0.3 0.014 0.0491373056994819 0.101229368380584 0.0454 0.1005 3071269 PK04_107246 CC[C@@H](O[Si](C#C[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C)c1cn(nn1)[C@H](C)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 M13 mock treatment -0.32 -0.299 -0.7 -0.187 -0.178 -0.49 -0.298 -0.262862694300518 -0.541532022077078 -1.0011 -0.9878 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 M14 mock treatment 0.385 0.406 0.96 -0.059 -0.0501 -0.14 0.048 0.0831373056994819 0.171273878879175 0.5711 0.5825 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 M15 compound treatment 0.121 0.142 0.33 -0.176 -0.167 -0.46 -0.079 -0.0438626943005181 -0.0903629691596807 -0.1242 -0.2159 3189556 PK04_107247 COC(=O)c1c(C(=O)OC)c2oc1CC[C@@H](CO)NC(=O)N(Cc3ccccc3)Cc4cn(C[C@@H](Cc5ccccc5)NC2=O)nn4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 M16 compound treatment 0.25 0.271 0.64 -0.095 -0.0861 -0.24 -0.235 -0.199862694300518 -0.411743664388511 -0.006 -0.0076 3189557 PK04_107248 CCCC#C[Si](O[C@H](CC)c1cn(Cc2ccccc2)nn1)(C(C)C)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 M17 compound treatment 0.368 0.389 0.92 -0.2 -0.191 -0.52 -0.294 -0.258862694300518 -0.533291491430185 -0.0825 -0.0698 3189558 PK04_107249 COC(=O)c1c(C(=O)OC)c2oc1CC[C@@H](CO)NC(=O)N(Cc3ccccc3)Cc4cnnn4C[C@@H](Cc5ccccc5)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 M18 compound treatment -0.08 -0.0589 -0.14 -0.04 -0.0311 -0.09 -0.152 -0.116862694300518 -0.24075265346548 -0.2682 -0.9232 3071329 PK04_107250 CCCC#C[Si](O[C@H](CC)c1cn(nn1)[C@H](CO)Cc2ccccc2)(C(C)C)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 M19 compound treatment -0.25 -0.229 -0.54 -0.091 -0.0821 -0.23 0.0 0.0351373056994819 0.072387511116458 -0.3992 -0.6788 3189559 PK04_107251 COC(=O)c1c(C(=O)OC)c2oc1CC[C@@H](CO)NC(=O)N(Cc3ccccc3)Cc4cnnn4C[C@@H]5CCCN5C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 M20 compound treatment 0.294 0.315 0.74 0.368 0.377 1.04 -0.05 -0.0148626943005181 -0.0306191219697057 1.0083 0.7914 3071330 PK04_107252 CCCC#C[Si](O[C@H](CC)c1cn(Cc2cccc(Cl)c2)nn1)(C(C)C)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 M21 compound treatment 0.0 0.0211 0.05 -0.138 -0.129 -0.35 -0.043 -0.0078626943005181 -0.0161981933376428 -0.1854 -0.5173 3189560 PK04_107253 COC(=O)c1c(C(=O)OC)c2oc1CC[C@@H](CO)NC(=O)N(Cc3ccccc3)Cc4cn(C[C@@H]5CCCN5C2=O)nn4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 M22 compound treatment 0.0 0.0211 0.05 0.174 0.183 0.5 0.087 0.122137305699482 0.251619052686383 0.4642 0.8225 3071331 PK04_107254 CCCC#C[Si](O[C@H](CC)c1cn(nn1)[C@H](C)c2ccccc2)(C(C)C)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 M23 compound treatment -0.067 -0.0459 -0.11 0.174 0.183 0.5 0.059 0.0941373056994819 0.193935338158131 0.3399 0.6185 3189561 PK04_107255 CN1Cc2cn(C[C@H](Cc3ccccc3)NC(=O)c4cc(c(CC[C@@H](CO)NC1=O)o4)S(=O)(=O)c5ccc(C)cc5)nn2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 M24 compound treatment -0.048 -0.0269 -0.06 0.05 0.0589 0.16 -0.048 -0.0128626943005181 -0.0264988566462592 0.0417 0.2371 3071332 PK04_107256 CCCCCCC#C[Si](O[C@@H](c1cn(Cc2ccccc2)nn1)c3ccccc3)(C(C)C)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 N01 compound treatment 0.129 0.15 0.35 0.059 0.0679 0.19 0.031 0.0661373056994819 0.13625162362988 0.3903 0.9249 3189562 PK04_107257 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2ccc(cc2)c3ccccc3)C(=O)Cc4ccc(F)cc4)c5cc(OCCCO)ccc5N1C(=O)c6ccc(cc6)c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 N02 compound treatment 0.0 0.0211 0.05 -0.053 -0.0441 -0.12 0.2 0.235137305699482 0.484414043461113 0.2385 0.4752 3189563 PK04_107258 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccc(cc2)C(=O)c3ccccc3)[C@@H](NC(=O)c4ccc(cc4)c5ccccc5)c6cc(OCCCO)ccc6N1C(=O)c7ccc8ccccc8n7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 N03 compound treatment -0.286 -0.265 -0.62 -0.143 -0.134 -0.37 -0.192 -0.156862694300518 -0.323157959934411 -0.759 -0.9575 3071333 PK04_107259 COc1ccc(CC(=O)N2[C@H](C(CC=C)OC(=O)C)[C@@H](N(Cc3ccc(o3)c4cccc(c4)C(F)(F)F)C(=O)c5ccc(C)cc5)c6cc(OCCCO)ccc26)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 N04 compound treatment -0.167 -0.146 -0.34 0.225 0.234 0.64 0.273 0.308137305699482 0.634803727766912 0.5395 0.5582 3189564 PK04_107260 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccc(cc2)C(=O)c3ccccc3)[C@@H](NC(=O)C4CCCCC4)c5cc(OCCCO)ccc5N1C(=O)c6ccc7ccccc7n6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 N05 compound treatment -0.269 -0.248 -0.58 -0.312 -0.303 -0.83 -0.259 -0.223862694300518 -0.46118684826987 -1.0837 -0.9708 3189681 PK04_107261 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2ccc(o2)c3cccc(c3)C(F)(F)F)C(=O)c4ccc(C)cc4)c5cc(OCCCO)ccc5N1C(=O)c6ccc7ccccc7c6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 N06 compound treatment -0.056 -0.0349 -0.08 -0.074 -0.0651 -0.18 0.136 0.171137305699482 0.352565553110823 0.053 0.1312 3071334 PK04_107262 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccc(cc2)C(=O)c3ccccc3)[C@@H](NC(=O)CC(C)C)c4cc(OCCCO)ccc4N1C(=O)c5ccc6ccccc6n5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 N07 compound treatment -0.143 -0.122 -0.29 0.464 0.473 1.3 -0.192 -0.156862694300518 -0.323157959934411 0.3982 0.2907 3189682 PK04_107263 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2ccc(o2)c3cccc(c3)C(F)(F)F)C(=O)c4ccc(C)cc4)c5cc(OCCCO)ccc5N1C(=O)Cc6ccc7ccccc7c6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 N08 compound treatment 0.067 0.0881 0.21 0.043 0.0519 0.14 0.111 0.146137305699482 0.301062236567742 0.3759 0.958 3071335 PK04_107264 CCOC(=O)C[C@H]1[C@H](OC(=O)Cc2ccc3OCOc3c2)[C@@H](NC(=O)c4ccccc4)c5cc(OCCCO)ccc5N1C(=O)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 N09 mock treatment 0.111 0.132 0.31 -0.172 -0.163 -0.45 0.167 0.202137305699482 0.416429665624245 0.1612 0.2349 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 N10 mock treatment 0.0 0.0211 0.05 -0.176 -0.167 -0.46 0.0 0.0351373056994819 0.072387511116458 -0.1945 -0.4163 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 N11 compound treatment -0.176 -0.155 -0.36 -0.217 -0.208 -0.57 -0.222 -0.186862694300518 -0.384961939786109 -0.7627 -0.9783 3189683 PK04_107265 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2ccc(o2)c3cccc(c3)C(F)(F)F)C(=O)c4ccc(C)cc4)c5cc(OCCCO)ccc5N1C(=O)c6ccc7ccccc7n6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 N12 compound treatment 0.947 0.968 2.28 0.125 0.134 0.37 -0.045 -0.0098626943005181 -0.0203184586610893 1.5156 0.657 3189684 PK04_107266 CCOC(=O)C[C@H]1[C@H](OC(=O)Cc2ccc3OCOc3c2)[C@@H](NC(=O)Cc4ccc(OC)cc4)c5cc(OCCCO)ccc5N1C(=O)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 N13 mock treatment 0.143 0.164 0.39 0.111 0.12 0.33 0.029 0.0641373056994819 0.132131358306433 0.4895 0.9332 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 N14 mock treatment 0.65 0.671 1.58 0.211 0.22 0.6 0.095 0.130137305699482 0.268100113980169 1.4152 0.8268 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 N15 compound treatment 0.12 0.141 0.33 0.0 0.00894 0.02 -0.103 -0.0678626943005181 -0.139806153041039 0.1251 0.3466 3071336 PK04_107267 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2ccc(o2)c3cccc(c3)C(F)(F)F)C(=O)c4ccc(C)cc4)c5cc(OCCCO)ccc5N1C(=O)c6ccc(cc6)c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 N16 compound treatment 0.0 0.0211 0.05 0.079 0.0879 0.24 0.385 0.420137305699482 0.865538585879919 0.6679 0.7421 3189685 PK04_107268 CCOC(=O)C[C@H]1[C@H](OC(=O)Cc2ccc3OCOc3c2)[C@@H](NC(=O)c4ccc5ccccc5n4)c6cc(OCCCO)ccc6N1C(=O)c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 N17 compound treatment -0.263 -0.242 -0.57 0.103 0.112 0.31 0.0 0.0351373056994819 0.072387511116458 -0.1091 -0.1677 3189686 PK04_107269 COc1ccc(CC(=O)N2[C@H](C(CC=C)OC(=O)C)[C@@H](N(Cc3cc4ccccc4o3)C(=O)c5ccc(C)cc5)c6cc(OCCCO)ccc26)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 N18 compound treatment 0.167 0.188 0.44 0.429 0.438 1.2 0.15 0.185137305699482 0.381407410374949 1.1705 0.875 3071337 PK04_107270 CCOC(=O)C[C@H]1[C@H](OC(=O)Cc2ccc3OCOc3c2)[C@@H](NC(=O)c4ccc5ccccc5c4)c6cc(OCCCO)ccc6N1C(=O)c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 N19 compound treatment 0.071 0.0921 0.22 0.069 0.0779 0.21 0.044 0.0791373056994819 0.163033348232282 0.3429 0.9923 3189687 PK04_107271 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2cc3ccccc3o2)C(=O)c4ccc(C)cc4)c5cc(OCCCO)ccc5N1C(=O)c6ccc7ccccc7c6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 N20 compound treatment 0.214 0.235 0.55 -0.12 -0.111 -0.31 -0.19 -0.154862694300518 -0.319037694610964 -0.041 -0.058 3189688 PK04_107272 CCOC(=O)C[C@H]1[C@H](OC(=O)Cc2ccc3OCOc3c2)[C@@H](NC(=O)c4ccc(cc4)c5ccccc5)c6cc(OCCCO)ccc6N1C(=O)c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 N21 compound treatment 0.111 0.132 0.31 -0.135 -0.126 -0.35 0.111 0.146137305699482 0.301062236567742 0.1533 0.2766 3071339 PK04_107273 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2cc3ccccc3o2)C(=O)c4ccc(C)cc4)c5cc(OCCCO)ccc5N1C(=O)Cc6ccc7ccccc7c6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 N22 compound treatment 0.0 0.0211 0.05 0.314 0.323 0.89 0.174 0.209137305699482 0.430850594256308 0.7898 0.7996 3189689 PK04_107274 CCOC(=O)C[C@H]1[C@H](OC(=O)Cc2ccc3OCOc3c2)[C@@H](NC(=O)C4CCCCC4)c5cc(OCCCO)ccc5N1C(=O)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 N23 compound treatment -0.056 -0.0349 -0.08 0.042 0.0509 0.14 0.222 0.257137305699482 0.529736962019025 0.3393 0.6124 3189690 PK04_107275 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2cc3ccccc3o2)C(=O)c4ccc(C)cc4)c5cc(OCCCO)ccc5N1C(=O)c6ccc7ccccc7n6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 N24 compound treatment -0.048 -0.0269 -0.06 0.0 0.00894 0.02 0.15 0.185137305699482 0.381407410374949 0.1979 0.5108 3071341 PK04_107276 CCOC(=O)C[C@H]1[C@H](OC(=O)Cc2ccc3OCOc3c2)[C@@H](NC(=O)CC(C)C)c4cc(OCCCO)ccc4N1C(=O)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 O01 compound treatment -0.079 -0.0579 -0.14 0.143 0.152 0.42 -0.231 -0.195862694300518 -0.403503133741618 -0.0705 -0.1183 3414059 PK04_107277 COC(=O)c1c(C(=O)OC)c2oc1CC[C@@H](CO)NC(=O)N[C@@H](Cc3ccccc3)Cn4cc(CN(Cc5ccccc5)C2=O)nn4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 O02 compound treatment -0.25 -0.229 -0.54 -0.281 -0.272 -0.75 -0.129 -0.0938626943005181 -0.193369602245844 -0.8541 -0.9073 3189692 PK04_107278 CCCCCCC#C[Si](O[C@@H](c1cn(nn1)[C@H](CO)Cc2ccccc2)c3ccccc3)(C(C)C)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 O03 compound treatment -0.19 -0.169 -0.4 0.355 0.364 1.0 -0.2 -0.164862694300518 -0.339639021228197 0.1519 0.1346 3414060 PK04_107279 COC(=O)c1c(C(=O)OC)c2oc1CC[C@@H](CO)NC(=O)N[C@@H](Cc3ccccc3)Cn4cc(nn4)C5(CCCCC5)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 O04 compound treatment -0.225 -0.204 -0.48 0.0 0.00894 0.02 -0.146 -0.110862694300518 -0.22839185749514 -0.3946 -0.742 3189693 PK04_107280 CCCCCCC#C[Si](O[C@@H](c1cn(Cc2cccc(Cl)c2)nn1)c3ccccc3)(C(C)C)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 O05 compound treatment -0.205 -0.184 -0.43 0.273 0.282 0.77 -0.327 -0.291862694300518 -0.601275869267053 -0.1496 -0.1396 3071393 PK04_107281 COC(=O)c1nc2oc1CC[C@@H](CO)NC(=O)N(C)Cc3cnnn3C[C@H](Cc4ccccc4)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 O06 compound treatment 1.043 1.06 2.45 0.88 0.889 2.44 -0.182 -0.146862694300518 -0.302556633317178 2.6516 0.7631 3189694 PK04_107282 CCCCCCC#C[Si](O[C@@H](c1cn(nn1)[C@H](C)c2ccccc2)c3ccccc3)(C(C)C)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 O07 compound treatment -0.381 -0.36 -0.85 -0.4 -0.391 -1.07 -0.75 -0.714862694300518 -1.472711985176 -1.9594 -0.9748 3189695 PK04_107283 COC(=O)c1nc2oc1CC[C@@H](CO)NC(=O)N(C)Cc3cn(C[C@H](Cc4ccccc4)NC2=O)nn3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 O08 compound treatment -0.053 -0.0319 -0.08 0.241 0.25 0.69 -0.208 -0.172862694300518 -0.356120082521983 0.1476 0.1899 3071395 PK04_107284 CC(C)[Si](O[C@@H](c1cn(Cc2ccccc2)nn1)c3ccccc3)(C#CCCCC#N)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 O09 compound treatment 0.0 0.0211 0.05 0.4 0.409 1.12 -0.2 -0.164862694300518 -0.339639021228197 0.4813 0.4097 3189696 PK04_107285 COC(=O)c1c(C(=O)OC)c2oc1CC[C@@H](CO)NC(=O)NC3(CCCCC3)c4cn(C[C@@H](Cc5ccccc5)NC2=O)nn4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 O10 compound treatment 0.125 0.146 0.34 -0.107 -0.0981 -0.27 0.261 0.296137305699482 0.610082135826233 0.3951 0.5266 3189697 PK04_107286 CC(C)[Si](O[C@@H](c1cn(nn1)[C@H](CO)Cc2ccccc2)c3ccccc3)(C#CCCCC#N)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 O11 mock treatment 0.222 0.243 0.57 -0.082 -0.0731 -0.2 0.25 0.285137305699482 0.587420676547277 0.5535 0.6557 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 O12 mock treatment 0.059 0.0801 0.19 0.308 0.317 0.87 0.179 0.214137305699482 0.441151257564924 0.8663 0.8713 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 O13 compound treatment 0.522 0.543 1.28 0.05 0.0589 0.16 0.19 0.225137305699482 0.46381271684388 1.0989 0.8028 3071396 PK04_107287 COC(=O)c1c(C(=O)OC)c2oc1CC[C@@H](CO)NC(=O)NC3(CCCCC3)c4cn(C[C@H](C)NC2=O)nn4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 O14 compound treatment -0.077 -0.0559 -0.13 0.156 0.165 0.45 0.357 0.392137305699482 0.807854871351667 0.6522 0.6971 3187592 PK04_107288 CC(C)[Si](O[C@@H](c1cn(Cc2cccc(Cl)c2)nn1)c3ccccc3)(C#CCCCC#N)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 O15 compound treatment 0.19 0.211 0.5 -0.071 -0.0621 -0.17 -0.182 -0.146862694300518 -0.302556633317178 0.0136 0.0225 3187593 PK04_107289 COC(=O)c1c(C(=O)OC)c2oc1CC[C@@H](CO)NC(=O)NC3(CCCCC3)c4cnnn4C[C@@H](Cc5ccccc5)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 O16 compound treatment -0.398 -0.377 -0.89 0.188 0.197 0.54 0.133 0.168137305699482 0.346385155125654 5.0E-4 5.0E-4 3071397 PK04_107290 CC(C)[Si](O[C@@H](c1cn(nn1)[C@H](C)c2ccccc2)c3ccccc3)(C#CCCCC#N)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 O17 compound treatment 0.391 0.412 0.97 0.477 0.486 1.34 0.101 0.136137305699482 0.280460909950509 1.4926 0.8917 3187594 PK04_107291 COC(=O)c1c(C(=O)OC)c2oc1CC[C@@H](CO)NC(=O)NC3(CCCCC3)c4cn(C[C@H](Cc5ccccc5)NC2=O)nn4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 O18 compound treatment -0.259 -0.238 -0.56 -0.3 -0.291 -0.8 0.154 0.189137305699482 0.389647941021842 -0.5599 -0.5327 3071398 PK04_107292 CC(C)[Si](O[C@H](C)c1cn(Cc2ccccc2)nn1)(C#C[Si](C(C)C)(C(C)C)C(C)C)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 O19 compound treatment 0.391 0.412 0.97 -0.038 -0.0291 -0.08 -0.11 -0.0748626943005181 -0.154227081673102 0.4246 0.4311 3187595 PK04_107293 COC(=O)c1c(C(=O)OC)c2oc1CC[C@@H](CO)NC(=O)NC3(CCCCC3)c4cn(C[C@@H](NC2=O)C(C)C)nn4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 O20 compound treatment 0.278 0.299 0.7 -0.069 -0.0601 -0.17 -0.048 -0.0128626943005181 -0.0264988566462592 0.2957 0.4088 3071399 PK04_107294 CC(C)[Si](O[C@H](C)c1cn(nn1)[C@H](CO)Cc2ccccc2)(C#C[Si](C(C)C)(C(C)C)C(C)C)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 O21 compound treatment 0.0 0.0211 0.05 0.185 0.194 0.53 0.25 0.285137305699482 0.587420676547277 0.6755 0.85 3187594 PK04_107295 COC(=O)c1c(C(=O)OC)c2oc1CC[C@@H](CO)NC(=O)NC3(CCCCC3)c4cn(C[C@H](Cc5ccccc5)NC2=O)nn4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 O22 compound treatment 0.056 0.0771 0.18 0.25 0.259 0.71 0.154 0.189137305699482 0.389647941021842 0.7405 0.8908 3187596 PK04_107296 CC(C)[Si](O[C@H](C)c1cn(Cc2cccc(Cl)c2)nn1)(C#C[Si](C(C)C)(C(C)C)C(C)C)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 O23 compound treatment 0.048 0.0691 0.16 -0.082 -0.0731 -0.2 -0.091 -0.0558626943005181 -0.11508456110036 -0.0885 -0.3128 3187597 PK04_107297 COC(=O)c1c(C(=O)OC)c2oc1CC[C@@H](CO)NC(=O)NC3(CCCCC3)c4cnnn4C[C@@H](NC2=O)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 O24 compound treatment 0.167 0.188 0.44 0.25 0.259 0.71 0.333 0.368137305699482 0.758411687470308 1.1042 0.977 3071400 PK04_107298 CC(C)[Si](O[C@H](C)c1cn(nn1)[C@H](C)c2ccccc2)(C#C[Si](C(C)C)(C(C)C)C(C)C)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 P01 compound treatment -0.217 -0.196 -0.46 0.208 0.217 0.6 1.318 1.35313730569948 2.42032921994302 1.4755 0.5821 3187598 PK04_107299 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2cc3ccccc3o2)C(=O)c4ccc(C)cc4)c5cc(OCCCO)ccc5N1C(=O)c6ccc(cc6)c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 P02 compound treatment 0.174 0.195 0.46 0.414 0.423 1.16 0.067 0.102137305699482 0.210416399451917 1.0575 0.8345 3071401 PK04_107300 CCOC(=O)C[C@H]1[C@H](OC(=O)Cc2ccc3OCOc3c2)[C@@H](NC(=O)c4ccccc4)c5cc(OCCCO)ccc5N1C(=O)Cc6ccc(OC)cc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 P03 compound treatment 0.429 0.45 1.06 0.194 0.203 0.56 -0.026 0.0091373056994819 0.0188240619116529 0.9442 0.7888 3187599 PK04_107301 COc1ccc(CC(=O)N2[C@H](C(CC=C)OC(=O)C)[C@@H](N(Cc3cccc4ccccc34)C(=O)c5ccc(C)cc5)c6cc(OCCCO)ccc26)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 P04 compound treatment 0.478 0.499 1.17 0.345 0.354 0.97 -0.091 -0.0558626943005181 -0.11508456110036 1.173 0.7672 3187600 PK04_107302 CCOC(=O)C[C@H]1[C@H](OC(=O)Cc2ccc3OCOc3c2)[C@@H](NC(=O)Cc4ccc(OC)cc4)c5cc(OCCCO)ccc5N1C(=O)Cc6ccc(OC)cc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 P05 compound treatment 0.12 0.141 0.33 0.0 0.00894 0.02 -0.029 0.0061373056994819 0.0126436639264831 0.2132 0.6399 3071402 PK04_107303 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2cccc3ccccc23)C(=O)c4ccc(C)cc4)c5cc(OCCCO)ccc5N1C(=O)c6ccc7ccccc7c6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 P06 compound treatment 0.0 0.0211 0.05 0.452 0.461 1.27 -0.054 -0.0188626943005181 -0.0388596526165988 0.7375 0.5816 3187601 PK04_107304 CCOC(=O)C[C@H]1[C@H](OC(=O)Cc2ccc3OCOc3c2)[C@@H](NC(=O)c4ccc5ccccc5n4)c6cc(OCCCO)ccc6N1C(=O)Cc7ccc(OC)cc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 P07 compound treatment 0.24 0.261 0.61 0.558 0.567 1.56 0.065 0.100137305699482 0.206296134128471 1.3732 0.8139 3187602 PK04_107305 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2cccc3ccccc23)C(=O)c4ccc(C)cc4)c5cc(OCCCO)ccc5N1C(=O)Cc6ccc7ccccc7c6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 P08 compound treatment 0.05 0.0711 0.17 -0.143 -0.134 -0.37 0.026 0.0611373056994819 0.125950960321263 -0.0434 -0.1023 3071403 PK04_107306 CCOC(=O)C[C@H]1[C@H](OC(=O)Cc2ccc3OCOc3c2)[C@@H](NC(=O)c4ccc5ccccc5c4)c6cc(OCCCO)ccc6N1C(=O)Cc7ccc(OC)cc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 P09 compound treatment 0.158 0.179 0.42 -0.125 -0.116 -0.32 0.134 0.169137305699482 0.348445287787377 0.2603 0.4113 3187603 PK04_107307 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2cccc3ccccc23)C(=O)c4ccc(C)cc4)c5cc(OCCCO)ccc5N1C(=O)c6ccc7ccccc7n6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 P10 compound treatment 0.182 0.203 0.48 -0.103 -0.0941 -0.26 0.5 0.535137305699482 1.1024538419781 0.7632 0.6209 3187604 PK04_107308 CCOC(=O)C[C@H]1[C@H](OC(=O)Cc2ccc3OCOc3c2)[C@@H](NC(=O)c4ccc(cc4)c5ccccc5)c6cc(OCCCO)ccc6N1C(=O)Cc7ccc(OC)cc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 P11 mock treatment 0.0 0.0211 0.05 0.185 0.194 0.53 -0.069 -0.0338626943005181 -0.0697616425424479 0.2961 0.5486 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 P12 mock treatment -0.08 -0.0589 -0.14 0.069 0.0779 0.21 0.061 0.0961373056994819 0.198055603481578 0.158 0.4893 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 P13 compound treatment 0.087 0.108 0.25 0.12 0.129 0.35 -0.174 -0.138862694300518 -0.286075572023392 0.1862 0.3571 3071404 PK04_107309 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2cccc3ccccc23)C(=O)c4ccc(C)cc4)c5cc(OCCCO)ccc5N1C(=O)c6ccc(cc6)c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 P14 compound treatment 0.043 0.0641 0.15 0.37 0.379 1.04 0.516 0.551137305699482 1.13541596456567 1.3438 0.8681 3187605 PK04_107310 CCOC(=O)C[C@H]1[C@H](OC(=O)Cc2ccc3OCOc3c2)[C@@H](NC(=O)C4CCCCC4)c5cc(OCCCO)ccc5N1C(=O)Cc6ccc(OC)cc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 P15 compound treatment 0.0 0.0211 0.05 0.107 0.116 0.32 -0.066 -0.0308626943005181 -0.0635812445572781 0.1759 0.5353 3187606 PK04_107311 COc1ccc(CC(=O)N2[C@H](C(CC=C)OC(=O)C)[C@@H](N(Cc3ccc(cc3)c4ccccc4)C(=O)c5ccc(C)cc5)c6cc(OCCCO)ccc26)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 P16 compound treatment 0.185 0.206 0.48 0.103 0.112 0.31 0.031 0.0661373056994819 0.13625162362988 0.5362 0.9086 3071405 PK04_107312 CCOC(=O)C[C@H]1[C@H](OC(=O)Cc2ccc3OCOc3c2)[C@@H](NC(=O)CC(C)C)c4cc(OCCCO)ccc4N1C(=O)Cc5ccc(OC)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 P17 compound treatment 0.042 0.0631 0.15 0.321 0.33 0.91 -0.037 -0.0018626943005181 -0.00383739736730313 0.6069 0.6607 3187607 PK04_107313 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2ccc(cc2)c3ccccc3)C(=O)c4ccc(C)cc4)c5cc(OCCCO)ccc5N1C(=O)c6ccc7ccccc7c6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 P18 compound treatment -0.148 -0.127 -0.3 0.2 0.209 0.57 0.095 0.130137305699482 0.268100113980169 0.3139 0.4482 3187608 PK04_107314 CCOC(=O)C[C@H]1[C@H](OC(=O)Cc2ccc3OCOc3c2)[C@@H](NC(=O)c4ccccc4)c5cc(OCCCO)ccc5N1C(=O)c6ccc7ccccc7n6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 P19 compound treatment 0.125 0.146 0.34 0.356 0.365 1.0 0.276 0.311137305699482 0.640984125752082 1.1475 0.9263 3187728 PK04_107315 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2ccc(cc2)c3ccccc3)C(=O)c4ccc(C)cc4)c5cc(OCCCO)ccc5N1C(=O)Cc6ccc7ccccc7c6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 P20 compound treatment 0.174 0.195 0.46 0.207 0.216 0.59 0.156 0.191137305699482 0.393768206345289 0.8349 0.9855 3071452 PK04_107316 CCOC(=O)C[C@H]1[C@H](OC(=O)Cc2ccc3OCOc3c2)[C@@H](NC(=O)Cc4ccc(OC)cc4)c5cc(OCCCO)ccc5N1C(=O)c6ccc7ccccc7n6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 P21 compound treatment 0.211 0.232 0.55 -0.194 -0.185 -0.51 -0.309 -0.273862694300518 -0.564193481356034 -0.3041 -0.325 3187729 PK04_107317 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2ccc(cc2)c3ccccc3)C(=O)c4ccc(C)cc4)c5cc(OCCCO)ccc5N1C(=O)c6ccc7ccccc7n6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 P22 compound treatment 0.05 0.0711 0.17 0.296 0.305 0.84 -0.069 -0.0338626943005181 -0.0697616425424479 0.5401 0.63 3187730 PK04_107318 CCOC(=O)C[C@H]1[C@H](OC(=O)Cc2ccc3OCOc3c2)[C@@H](NC(=O)c4ccc5ccccc5n4)c6cc(OCCCO)ccc6N1C(=O)c7ccc8ccccc8n7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 P23 compound treatment -0.091 -0.0699 -0.16 -0.107 -0.0981 -0.27 -0.033 0.0021373056994819 0.00440313327958996 -0.2479 -0.7854 3071453 PK04_107319 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2ccc(cc2)c3ccccc3)C(=O)c4ccc(C)cc4)c5cc(OCCCO)ccc5N1C(=O)c6ccc(cc6)c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2107 P24 compound treatment 0.227 0.248 0.58 0.154 0.163 0.45 -0.081 -0.0458626943005181 -0.0944832344831272 0.5409 0.7293 3187731 PK04_107320 CCOC(=O)C[C@H]1[C@H](OC(=O)Cc2ccc3OCOc3c2)[C@@H](NC(=O)c4ccc5ccccc5c4)c6cc(OCCCO)ccc6N1C(=O)c7ccc8ccccc8n7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 A01 compound treatment 0.087 0.108 0.25 0.0 0.00894 0.02 -0.038 -0.0028626943005181 -0.00589753002902641 0.1576 0.6167 3187732 PK04_108001 CCOC(=O)C[C@H]1[C@H](OC(=O)Cc2ccc3OCOc3c2)[C@@H](NC(=O)c4ccc(cc4)c5ccccc5)c6cc(OCCCO)ccc6N1C(=O)c7ccc8ccccc8n7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 A02 compound treatment -0.146 -0.125 -0.29 0.105 0.114 0.31 0.0 0.0351373056994819 0.072387511116458 0.0529 0.1216 3071454 PK04_108002 CCC1=C2CN(Cc3ccccc3Br)[C@@H]([C@@H](O)Cc4ccccc4)C2C=CCC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 A03 compound treatment -0.146 -0.125 -0.29 -0.095 -0.0861 -0.24 -0.226 -0.190862694300518 -0.393202470433002 -0.5332 -0.9786 3187733 PK04_108003 CCOC(=O)C[C@H]1[C@H](OC(=O)Cc2ccc3OCOc3c2)[C@@H](NC(=O)C4CCCCC4)c5cc(OCCCO)ccc5N1C(=O)c6ccc7ccccc7n6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 A04 compound treatment -0.116 -0.0949 -0.22 0.156 0.165 0.45 -0.241 -0.205862694300518 -0.424104460358851 -0.1121 -0.1699 3071455 PK04_108004 CCC1=C2CN(Cc3ccccc3)[C@H](C2C=CCC1)C(=O)Cc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 A05 compound treatment -0.041 -0.0199 -0.05 -0.204 -0.195 -0.54 -0.038 -0.0028626943005181 -0.00589753002902641 -0.3398 -0.6317 3187734 PK04_108005 CCOC(=O)C[C@H]1[C@H](OC(=O)Cc2ccc3OCOc3c2)[C@@H](NC(=O)CC(C)C)c4cc(OCCCO)ccc4N1C(=O)c5ccc6ccccc6n5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 A06 compound treatment 0.353 0.374 0.88 0.148 0.157 0.43 -0.122 -0.0868626943005181 -0.178948673613781 0.6538 0.6562 3071456 PK04_108006 C/C=C\[C@@H](NCc1ccccc1Br)[C@@H](O)Cc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 A07 compound treatment 0.4 0.421 0.99 -0.125 -0.116 -0.32 -0.034 0.00113730569948189 0.00234300061786669 0.3892 0.374 3187735 PK04_108007 CCOC(=O)C[C@H]1[C@H](OC(=O)c2cc3ccccc3oc2=O)[C@@H](NC(=O)c4ccccc4)c5cc(OCCCO)ccc5N1C(=O)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 A08 compound treatment -0.056 -0.0349 -0.08 -0.083 -0.0741 -0.2 0.148 0.183137305699482 0.377287145051503 0.053 0.1214 3071457 PK04_108008 CC(=CCN[C@H](CO)c1ccccc1)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 A09 compound treatment 0.579 0.6 1.41 0.377 0.386 1.06 0.133 0.168137305699482 0.346385155125654 1.6273 0.9044 3187736 PK04_108009 CCOC(=O)C[C@H]1[C@H](OC(=O)c2cc3ccccc3oc2=O)[C@@H](NC(=O)Cc4ccc(OC)cc4)c5cc(OCCCO)ccc5N1C(=O)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 A10 compound treatment 0.421 0.442 1.04 0.05 0.0589 0.16 0.105 0.140137305699482 0.288701440597402 0.8607 0.7885 3071458 PK04_108010 CC(=CCN(CC#C)[C@H](CO)c1ccccc1)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 A11 compound treatment 0.0 0.0211 0.05 -0.048 -0.0391 -0.11 -0.115 -0.0798626943005181 -0.164527744981719 -0.1283 -0.6331 3071459 PK04_108011 CCOC(=O)C[C@H]1[C@H](OC(=O)c2cc3ccccc3oc2=O)[C@@H](NC(=O)c4ccc5ccccc5n4)c6cc(OCCCO)ccc6N1C(=O)c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 A12 compound treatment -0.037 -0.0159 -0.04 -0.095 -0.0861 -0.24 -0.053 -0.0178626943005181 -0.0367995199548755 -0.1793 -0.7404 3187737 PK04_108012 CC(=CCN(CC#Cc1ccccc1)[C@H](CO)c2ccccc2)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 A13 mock treatment -0.111 -0.0899 -0.21 -0.182 -0.173 -0.48 0.471 0.506137305699482 1.04270999478812 0.2054 0.1762 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 A14 mock treatment 0.088 0.109 0.26 -0.05 -0.0411 -0.11 0.063 0.0981373056994819 0.202175868805024 0.1998 0.578 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 A15 compound treatment 0.0 0.0211 0.05 -0.13 -0.121 -0.33 -0.2 -0.164862694300518 -0.339639021228197 -0.3595 -0.752 3187738 PK04_108013 CCOC(=O)C[C@H]1[C@H](OC(=O)c2cc3ccccc3oc2=O)[C@@H](NC(=O)c4ccc5ccccc5c4)c6cc(OCCCO)ccc6N1C(=O)c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 A16 compound treatment -0.37 -0.349 -0.82 -0.364 -0.355 -0.98 -0.174 -0.138862694300518 -0.286075572023392 -1.2023 -0.9201 3071460 PK04_108014 O=C1OC[C@@H](c2ccccc2)n3cc(/C=C/c4ccccc4)cc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 A17 compound treatment -0.152 -0.131 -0.31 0.0 0.00894 0.02 0.135 0.170137305699482 0.3505054204491 0.0388 0.083 3187739 PK04_108015 CCOC(=O)C[C@H]1[C@H](OC(=O)c2cc3ccccc3oc2=O)[C@@H](NC(=O)c4ccc(cc4)c5ccccc5)c6cc(OCCCO)ccc6N1C(=O)c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 A18 compound treatment -0.091 -0.0699 -0.16 0.219 0.228 0.63 -0.154 -0.118862694300518 -0.244872918788926 0.1253 0.181 3071461 PK04_108016 CC(=C)C/1CN([C@H](CO)c2ccccc2)C(=O)\C1=C/c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 A19 compound treatment 0.042 0.0631 0.15 0.0 0.00894 0.02 0.0 0.0351373056994819 0.072387511116458 0.1417 0.8485 3187740 PK04_108017 CCOC(=O)C[C@H]1[C@H](OC(=O)c2cc3ccccc3oc2=O)[C@@H](NC(=O)C4CCCCC4)c5cc(OCCCO)ccc5N1C(=O)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 A20 compound treatment 0.125 0.146 0.34 0.382 0.391 1.07 -0.033 0.0021373056994819 0.00440313327958996 0.8212 0.7281 3071462 PK04_108018 OCC(/C=C/c1ccccc1)N(CC#C)C(C(=O)O)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 A21 compound treatment -0.048 -0.0269 -0.06 -0.171 -0.162 -0.45 -0.097 -0.0618626943005181 -0.1274453570707 -0.3672 -0.7855 3187741 PK04_108019 CCOC(=O)C[C@H]1[C@H](OC(=O)c2cc3ccccc3oc2=O)[C@@H](NC(=O)CC(C)C)c4cc(OCCCO)ccc4N1C(=O)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 A22 compound treatment -0.043 -0.0219 -0.05 -0.174 -0.165 -0.45 0.059 0.0941373056994819 0.193935338158131 -0.1796 -0.3621 3071463 PK04_108020 C/C=C/CN([C@H](CO[Si](C)(C)C(C)(C)C)c1ccccc1)C(=O)C#Cc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 A23 compound treatment 0.067 0.0881 0.21 -0.05 -0.0411 -0.11 0.125 0.160137305699482 0.329904093831867 0.245 0.604 3187742 PK04_108021 CCOC(=O)C[C@H]1[C@H](OC(=O)c2cc3ccccc3oc2=O)[C@@H](NC(=O)c4ccccc4)c5cc(OCCCO)ccc5N1C(=O)Cc6ccc(OC)cc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 A24 compound treatment -0.036 -0.0149 -0.04 0.292 0.301 0.83 0.0 0.0351373056994819 0.072387511116458 0.499 0.6006 3071464 PK04_108022 O=C1OC[C@H](N(CC#C)C1/C=C/c2ccccc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 B01 compound treatment -0.179 -0.158 -0.37 0.0 0.00894 0.02 0.429 0.464137305699482 0.956184422995743 0.3518 0.3429 2133065 PK04_108023 COc1cc(CO)cc(I)c1O[C@H]2C=C(C[C@H]([C@@H]2O)N(C3CCCCCC3)C(=O)c4cc5ccccc5oc4=O)C(=O)NCCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 B02 compound treatment -0.217 -0.196 -0.46 -0.125 -0.116 -0.32 -0.105 -0.0698626943005181 -0.143926418364486 -0.5333 -0.9217 3071465 PK04_108024 CCCCNC(=O)c1ccc(C#CC(C)(C)C)c(OC(=O)C)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 B03 compound treatment -0.214 -0.193 -0.45 -0.176 -0.167 -0.46 -0.364 -0.328862694300518 -0.677500777750814 -0.9181 -0.9812 2133224 PK04_108025 CCCCC(=O)N(Cc1ccccc1F)[C@@H]2CC(=C[C@H](Oc3c(I)cc(CO)cc3OC)[C@H]2O)C(=O)NCCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 B04 compound treatment -0.194 -0.173 -0.41 -0.158 -0.149 -0.41 -0.031 0.0041373056994819 0.00852339860303651 -0.4664 -0.8079 1952196 PK04_108026 CCCCNC(=O)c1ccc(C#C[Si](C)(C)C)c(OC(=O)C)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 B05 compound treatment -0.042 -0.0209 -0.05 0.091 0.0999 0.27 -0.125 -0.0898626943005181 -0.185129071598951 0.0233 0.0696 2133510 PK04_108027 COc1cc(CO)cc(I)c1O[C@H]2C=C(C[C@H]([C@@H]2O)N(CCc3cccc(F)c3)C(=O)CCC4CCCC4)C(=O)NCCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 B06 compound treatment -0.067 -0.0459 -0.11 0.577 0.586 1.61 -0.216 -0.180862694300518 -0.372601143815769 0.6521 0.3938 3071510 PK04_108028 CCCCNC(=O)c1ccc(C#C[Si](C(C)C)(C(C)C)C(C)C)c(OC(=O)C)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 B07 compound treatment -0.328 -0.307 -0.72 0.0 0.00894 0.02 -0.161 -0.125862694300518 -0.259293847420989 -0.5523 -0.7197 2128988 PK04_108029 COc1cc(CO)cc(I)c1O[C@H]2C=C(C[C@@H]3O[C@@H]32)C(=O)NCCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 B08 compound treatment -0.052 -0.0309 -0.07 -0.125 -0.116 -0.32 0.207 0.242137305699482 0.498834972093176 0.0619 0.1038 3187870 PK04_108030 COC(=O)C[C@H]1O[C@@H](CCc2ccccc2)[C@@H](C)[C@@H]1[Si](C)(C)c3ccc(OC)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 B09 compound treatment -0.111 -0.0899 -0.21 0.0 0.00894 0.02 -0.208 -0.172862694300518 -0.356120082521983 -0.3135 -0.7556 3187871 PK04_108031 OCCNC(=O)C1=C[C@H](Oc2ccccc2I)[C@@H](O)[C@@H](C1)N(Cc3ccco3)C(=O)Cc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 B10 compound treatment 0.2 0.221 0.52 0.043 0.0519 0.14 -0.108 -0.0728626943005181 -0.150106816349656 0.2961 0.5288 3071511 PK04_108032 COC(=O)C[C@H]1O[C@@]2([C@@H](C)[C@@H]1[Si](C)(C)c3ccc(OC)cc3)C(=O)N(Cc4ccccc4)c5ccc(I)cc52 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 B11 compound treatment -0.267 -0.246 -0.58 0.351 0.36 0.99 -0.316 -0.280862694300518 -0.578614409988097 -0.097 -0.0756 2129008 PK04_108033 OCCNC(=O)C1=C[C@H](Oc2ccccc2I)[C@@H](O)[C@@H](C1)NCc3ccc(F)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 B12 compound treatment 0.111 0.132 0.31 0.0 0.00894 0.02 0.048 0.0831373056994819 0.171273878879175 0.2925 0.8223 3187872 PK04_108034 COC(=O)C[C@H]1O[C@@]2([C@@H](C)[C@@H]1[Si](C)(C)c3ccc(OC)cc3)C(=O)N(Cc4ccccc4)c5ccc(NC(=O)C)cc52 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 B13 mock treatment 0.103 0.124 0.29 -0.067 -0.0581 -0.16 0.0 0.0351373056994819 0.072387511116458 0.1183 0.3473 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 B14 mock treatment -0.222 -0.201 -0.47 0.059 0.0679 0.19 -0.125 -0.0898626943005181 -0.185129071598951 -0.2719 -0.5029 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 B15 compound treatment 0.708 0.729 1.72 -0.062 -0.0531 -0.15 -0.194 -0.158862694300518 -0.327278225257857 0.7172 0.4093 3187873 PK04_108035 CC(C)[C@H]1NC(=O)[C@@]2(C3[C@H](Cc4ccccc4)NC2=O)C(/C=C/CCC\C=C\CNC(=O)[C@H](Cc5ccccc5)NC1=O)[C@@H]6O[C@]6(C)[C@H]3C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 B16 compound treatment -0.036 -0.0149 -0.04 0.105 0.114 0.31 -0.276 -0.240862694300518 -0.496209103519166 -0.1259 -0.2143 3414061 PK04_108036 COC(=O)C[C@@H]1C[C@H](C)[C@]2(O1)C(=O)N(Cc3ccccc3)c4ccc(NC(=O)C)cc42 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 B17 compound treatment -0.078 -0.0569 -0.13 0.0 0.00894 0.02 0.05 0.0851373056994819 0.175394144202622 0.0382 0.1721 3187874 PK04_108037 C[C@H]1C2[C@H](Cc3ccccc3)NC(=O)[C@@]24C(/C=C/CCC\C=C\CNC(=O)[C@@H](Cc5ccccc5)NC(=O)[C@@H](Cc6ccccc6)NC4=O)[C@@H]7O[C@@]71C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 B18 compound treatment -0.571 -0.55 -1.29 0.5 0.509 1.4 -0.407 -0.371862694300518 -0.766086482204915 -0.3818 -0.1859 3071513 PK04_108038 CC(C)[Si](OCC[C@H]1O[C@@]2([C@@H](C)[C@@H]1[Si](C)(C)O)C(=O)N(Cc3ccccc3)c4ccccc42)(C(C)C)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 B19 compound treatment -0.038 -0.0169 -0.04 0.048 0.0569 0.16 -0.03 0.0051373056994819 0.0105835312647598 0.0735 0.4544 3187875 PK04_108039 C[C@H]1C2[C@H](Cc3ccccc3)NC(=O)[C@@]24C(/C=C/CCC\C=C\CNC(=O)[C@@H]5CCCN5C(=O)CNC4=O)[C@@H]6O[C@@]61C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 B20 compound treatment 0.0 0.0211 0.05 -0.238 -0.229 -0.63 -0.246 -0.210862694300518 -0.434405123667467 -0.5855 -0.764 3071514 PK04_108040 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(Cc4ccccc4)c5ccccc53 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 B21 compound treatment 0.563 0.584 1.37 0.0 0.00894 0.02 0.071 0.106137305699482 0.21865693009881 0.9338 0.671 3187876 PK04_108041 C[C@@H](OCc1ccccc1)C2NC(=O)[C@@]3(C4[C@H](Cc5ccccc5)NC3=O)C(/C=C/CC\C=C\CNC(=O)[C@@H](C)NC2=O)[C@@H]6O[C@]6(C)[C@H]4C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 B22 compound treatment 0.167 0.188 0.44 0.091 0.0999 0.27 -0.25 -0.214862694300518 -0.442645654314361 0.1585 0.2319 3071515 PK04_108042 COC(=O)C[C@H]1O[C@@]2([C@@H](C)[C@@H]1[Si](C)(C)c3ccc(C)cc3)C(=O)N(C)c4ccccc42 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 B23 compound treatment -0.067 -0.0459 -0.11 0.042 0.0509 0.14 0.278 0.313137305699482 0.645104391075528 0.391 0.5845 3187877 PK04_108043 CC(C)C[C@@H]1NC(=O)[C@@]2(C3[C@H](Cc4ccccc4)NC2=O)C(/C=C/CC\C=C\CNC(=O)[C@@H](C)NC1=O)[C@@H]5O[C@]5(C)[C@H]3C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 B24 compound treatment 0.368 0.389 0.92 0.233 0.242 0.66 0.05 0.0851373056994819 0.175394144202622 1.0136 0.8854 3071516 PK04_108044 COC(=O)C[C@H]1O[C@@]2([C@@H](C)[C@@H]1[Si](C)(C)c3ccc(OC)cc3)C(=O)N(C)c4ccccc42 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 C01 compound treatment 0.45 0.471 1.11 -0.05 -0.0411 -0.11 -0.133 -0.0978626943005181 -0.201610132892737 0.4583 0.4049 3187878 PK04_108045 CCOC(=O)C[C@H]1[C@H](OC(=O)c2cc3ccccc3oc2=O)[C@@H](NC(=O)Cc4ccc(OC)cc4)c5cc(OCCCO)ccc5N1C(=O)Cc6ccc(OC)cc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 C02 compound treatment -0.269 -0.248 -0.58 0.176 0.185 0.51 0.048 0.0831373056994819 0.171273878879175 0.0556 0.0702 3071464 PK04_108046 O=C1OC[C@H](N(CC#C)C1/C=C/c2ccccc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 C03 compound treatment 0.1 0.121 0.28 0.05 0.0589 0.16 -0.238 -0.202862694300518 -0.417924062373681 0.0167 0.0315 3187879 PK04_108047 CCOC(=O)C[C@H]1[C@H](OC(=O)c2cc3ccccc3oc2=O)[C@@H](NC(=O)c4ccc5ccccc5n4)c6cc(OCCCO)ccc6N1C(=O)Cc7ccc(OC)cc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 C04 compound treatment -0.405 -0.384 -0.9 -0.115 -0.106 -0.29 -0.107 -0.0718626943005181 -0.148046683687932 -0.7751 -0.8071 3071517 PK04_108048 CC(=C)C1C(=C)CN([C@H](CO)c2ccccc2)C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 C05 compound treatment 0.036 0.0571 0.13 0.139 0.148 0.41 -0.083 -0.0478626943005181 -0.0986034998065738 0.2553 0.5812 3071518 PK04_108049 CCOC(=O)C[C@H]1[C@H](OC(=O)c2cc3ccccc3oc2=O)[C@@H](NC(=O)c4ccc5ccccc5c4)c6cc(OCCCO)ccc6N1C(=O)Cc7ccc(OC)cc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 C06 compound treatment -0.167 -0.146 -0.34 -0.222 -0.213 -0.59 -0.238 -0.202862694300518 -0.417924062373681 -0.7774 -0.9755 3187880 PK04_108050 CC(C)(C)OC(=O)N(CC#C)[C@H](CO)c1ccccc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 C07 compound treatment -0.4 -0.379 -0.89 0.077 0.0859 0.24 -0.302 -0.266862694300518 -0.549772552723971 -0.6957 -0.648 3187881 PK04_108051 CCOC(=O)C[C@H]1[C@H](OC(=O)c2cc3ccccc3oc2=O)[C@@H](NC(=O)c4ccc(cc4)c5ccccc5)c6cc(OCCCO)ccc6N1C(=O)Cc7ccc(OC)cc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 C08 compound treatment 0.0 0.0211 0.05 0.2 0.209 0.57 0.167 0.202137305699482 0.416429665624245 0.6006 0.8447 3071519 PK04_108052 CC(=CCN([C@H](CO)c1ccccc1)C(=O)C#Cc2ccccc2)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 C09 compound treatment 0.105 0.126 0.3 0.074 0.0829 0.23 0.294 0.329137305699482 0.678066513663101 0.6944 0.8966 3187882 PK04_108053 CCOC(=O)C[C@H]1[C@H](OC(=O)c2cc3ccccc3oc2=O)[C@@H](NC(=O)C4CCCCC4)c5cc(OCCCO)ccc5N1C(=O)Cc6ccc(OC)cc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 C10 compound treatment 0.0 0.0211 0.05 0.0 0.00894 0.02 0.176 0.211137305699482 0.434970859579754 0.294 0.6705 3071520 PK04_108054 OC[C@@H](N(C/C=C/c1ccccc1)CC#C)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 C11 mock treatment 0.25 0.271 0.64 0.08 0.0889 0.24 0.105 0.140137305699482 0.288701440597402 0.676 0.9117 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 C12 mock treatment -0.263 -0.242 -0.57 -0.034 -0.0251 -0.07 0.05 0.0851373056994819 0.175394144202622 -0.267 -0.4455 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 C13 compound treatment 0.0 0.0211 0.05 0.2 0.209 0.57 -0.197 -0.161862694300518 -0.333458623243027 0.1676 0.2518 3187883 PK04_108055 CCOC(=O)C[C@H]1[C@H](OC(=O)c2cc3ccccc3oc2=O)[C@@H](NC(=O)CC(C)C)c4cc(OCCCO)ccc4N1C(=O)Cc5ccc(OC)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 C14 compound treatment 0.118 0.139 0.33 0.0 0.00894 0.02 0.167 0.202137305699482 0.416429665624245 0.4436 0.8366 3071521 PK04_108056 CC(C)(C)[Si](C)(C)OC[C@@H](N(C/C=C/c1ccccc1)CC#C)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 C15 mock treatment 0.045 0.0661 0.16 -0.136 -0.127 -0.35 -0.043 -0.0078626943005181 -0.0161981933376428 -0.1211 -0.3166 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 C16 mock treatment -0.08 -0.0589 -0.14 -0.205 -0.196 -0.54 -0.097 -0.0618626943005181 -0.1274453570707 -0.4646 -0.8141 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 C17 compound treatment -0.071 -0.0499 -0.12 0.167 0.176 0.48 -0.312 -0.276862694300518 -0.570373879341204 -0.1179 -0.1558 3188001 PK04_108057 CCOC(=O)C[C@H]1[C@H](OC(=O)c2cc3ccccc3oc2=O)[C@@H](NC(=O)c4ccccc4)c5cc(OCCCO)ccc5N1C(=O)c6ccc7ccccc7n6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 C18 compound treatment 0.071 0.0921 0.22 -0.037 -0.0281 -0.08 -0.048 -0.0128626943005181 -0.0264988566462592 0.0653 0.2821 3071522 PK04_108058 O=C1OC[C@H](N2CC(=CC21)/C=C/c3ccccc3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 C19 compound treatment 0.0 0.0211 0.05 -0.037 -0.0281 -0.08 0.434 0.469137305699482 0.966485086304359 0.5422 0.5585 3188002 PK04_108059 CCOC(=O)C[C@H]1[C@H](OC(=O)c2cc3ccccc3oc2=O)[C@@H](NC(=O)Cc4ccc(OC)cc4)c5cc(OCCCO)ccc5N1C(=O)c6ccc7ccccc7n6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 C20 compound treatment 0.133 0.154 0.36 0.065 0.0739 0.2 -0.056 -0.0208626943005181 -0.0429799179400454 0.3018 0.7223 3071523 PK04_108060 OCC(/C=C/c1ccccc1)N(CC#C)Cc2ccccc2Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 C21 compound treatment 0.053 0.0741 0.17 0.115 0.124 0.34 0.045 0.0801373056994819 0.165093480894005 0.3926 0.9422 3188003 PK04_108061 CCOC(=O)C[C@H]1[C@H](OC(=O)c2cc3ccccc3oc2=O)[C@@H](NC(=O)c4ccc5ccccc5n4)c6cc(OCCCO)ccc6N1C(=O)c7ccc8ccccc8n7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 C22 compound treatment 0.267 0.288 0.68 0.16 0.169 0.46 0.353 0.388137305699482 0.799614340704774 1.121 0.9778 3071524 PK04_108062 OCC1C=C(CN1Cc2ccccc2Br)/C=C/c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 C23 compound treatment 0.0 0.0211 0.05 0.125 0.134 0.37 0.105 0.140137305699482 0.288701440597402 0.4079 0.867 3188004 PK04_108063 CCOC(=O)C[C@H]1[C@H](OC(=O)c2cc3ccccc3oc2=O)[C@@H](NC(=O)c4ccc5ccccc5c4)c6cc(OCCCO)ccc6N1C(=O)c7ccc8ccccc8n7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 C24 compound treatment 0.471 0.492 1.16 0.074 0.0829 0.23 0.0 0.0351373056994819 0.072387511116458 0.8418 0.7121 3071525 PK04_108064 CCOC(=O)C1OC[C@H](N1CC#C)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 D01 compound treatment -0.095 -0.0739 -0.17 0.053 0.0619 0.17 -0.133 -0.0978626943005181 -0.201610132892737 -0.1185 -0.375 3188005 PK04_108065 CC(C)C[C@@H]1NC(=O)C(NC(=O)[C@@]2(C3[C@H](Cc4ccccc4)NC2=O)C(/C=C/CC\C=C\CNC1=O)[C@@H]5O[C@]5(C)[C@H]3C)[C@@H](C)OCc6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 D02 compound treatment -0.346 -0.325 -0.76 0.116 0.125 0.34 0.0 0.0351373056994819 0.072387511116458 -0.2012 -0.2393 3414062 PK04_108066 COC(=O)C[C@H]1O[C@@]2([C@@H](C)[C@@H]1[Si](C)(C)c3ccccc3)C(=O)N(C)c4ccccc42 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 D03 compound treatment 0.174 0.195 0.46 0.214 0.223 0.61 0.871 0.906137305699482 1.86676305947743 1.6965 0.8408 3188006 PK04_108067 CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@]2(C3[C@H](Cc4ccccc4)NC2=O)C(/C=C/CC\C=C\CNC1=O)[C@@H]5O[C@]5(C)[C@H]3C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 D04 compound treatment 0.056 0.0771 0.18 -0.378 -0.369 -1.01 -0.026 0.0091373056994819 0.0188240619116529 -0.4699 -0.456 3071527 PK04_108068 CCOC(=O)[C@@H]1CC=C2CC1C(=O)N3CCC[C@@H]3[C@H]2O[Si](C)(C)C(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 D05 compound treatment -0.036 -0.0149 -0.04 -0.024 -0.0151 -0.04 -0.271 -0.235862694300518 -0.485908440210549 -0.3246 -0.664 3188007 PK04_108069 CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@@]2(C3[C@H](Cc4ccccc4)NC2=O)C(/C=C/CC\C=C\CNC1=O)[C@@H]5O[C@]5(C)[C@H]3C)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 D06 compound treatment -0.069 -0.0479 -0.11 -0.606 -0.597 -1.64 0.037 0.0721373056994819 0.148612419600219 -0.9264 -0.5611 3071528 PK04_108070 CCOC(=O)[C@H]1CC=C2CC1C(=O)N3CCC[C@@H]3[C@@H]2O[Si](C)(C)C(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 D07 compound treatment 0.042 0.0631 0.15 -0.097 -0.0881 -0.24 0.25 0.285137305699482 0.587420676547277 0.2852 0.4371 3188008 PK04_108071 C[C@H]1C2[C@H](Cc3ccccc3)NC(=O)[C@@]24C(/C=C/CC\C=C\CNC(=O)[C@@H]5CCCN5C(=O)[C@H](Cc6ccccc6)NC4=O)[C@@H]7O[C@@]71C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 D08 compound treatment -0.1 -0.0789 -0.19 -0.094 -0.0851 -0.23 0.143 0.178137305699482 0.366986481742886 -0.0302 -0.0638 3071529 PK04_108072 CCOC(=O)[C@@H]1CC2O[C@@]32C[C@@H]1C(=O)N4CCC[C@@H]4[C@H]3O[Si](C)(C)C(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 D09 compound treatment -0.105 -0.0839 -0.2 -0.205 -0.196 -0.54 -0.19 -0.154862694300518 -0.319037694610964 -0.6092 -0.9279 3188009 PK04_108073 C[C@@H](OCc1ccccc1)C2NC(=O)[C@@]3(C4[C@H](Cc5ccccc5)NC3=O)C(/C=C/C\C=C/CNC(=O)CNC2=O)[C@@H]6O[C@]6(C)[C@H]4C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 D10 compound treatment 0.278 0.299 0.7 0.643 0.652 1.79 0.0 0.0351373056994819 0.072387511116458 1.4823 0.7696 3071530 PK04_108074 CCOC(=O)[C@H]1C[C@H]2O[C@]32C[C@H]1C(=O)N4CCCC4[C@@H]3O[Si](C)(C)C(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 D11 mock treatment 0.0 0.0211 0.05 -0.179 -0.17 -0.47 0.087 0.122137305699482 0.251619052686383 -0.0958 -0.1798 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 D12 mock treatment -0.143 -0.122 -0.29 0.219 0.228 0.63 0.464 0.499137305699482 1.02828906615606 0.7898 0.6381 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 D13 compound treatment 0.2 0.221 0.52 0.0 0.00894 0.02 -0.143 -0.107862694300518 -0.22221145950997 0.1862 0.3289 3188010 PK04_108075 CC(C)C[C@@H]1NC(=O)[C@@]2(C3[C@H](Cc4ccccc4)NC2=O)C(/C=C/C\C=C/CNC(=O)CNC1=O)[C@@H]5O[C@]5(C)[C@H]3C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 D14 compound treatment 0.12 0.141 0.33 1.115 1.12 2.93 -0.034 0.00113730569948189 0.00234300061786669 1.883 0.6392 3071531 PK04_108076 CCOC(=O)[C@@H]1[C@@H]2CN(CCC2=C[C@@H]3[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]4CCCN4C(=O)[C@@H]13)S(=O)(=O)c5ccc(C)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 D15 mock treatment -0.042 -0.0209 -0.05 0.222 0.231 0.63 -0.071 -0.0358626943005181 -0.0738819078658945 0.2954 0.4609 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 D16 mock treatment -0.217 -0.196 -0.46 0.029 0.0379 0.1 0.111 0.146137305699482 0.301062236567742 -0.032 -0.0572 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 D17 compound treatment 0.214 0.235 0.55 -0.07 -0.0611 -0.17 0.354 0.389137305699482 0.801674473366497 0.6853 0.6934 3071578 PK04_108077 CC(C)[C@H]1NC(=O)[C@@]2(C3[C@H](Cc4ccccc4)NC2=O)C(/C=C/C\C=C/CNC(=O)[C@H](Cc5ccccc5)NC1=O)[C@@H]6O[C@]6(C)[C@H]3C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 D18 compound treatment 0.042 0.0631 0.15 0.353 0.362 0.99 0.2 0.235137305699482 0.484414043461113 0.9396 0.8418 3071579 PK04_108078 O=C1C=C(C(=O)C2=C1CC(=CC2)[C@H]3Oc4ccccc4S(=O)(=O)N5CCC[C@@H]35)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 D19 compound treatment -0.08 -0.0589 -0.14 -0.129 -0.12 -0.33 0.13 0.165137305699482 0.340204757140484 -0.074 -0.1499 3071580 PK04_108079 C[C@@H](OCc1ccccc1)C2NC(=O)[C@@]3(C4[C@H](Cc5ccccc5)NC3=O)C(/C=C/C\C=C/CNC(=O)[C@H](Cc6ccccc6)NC2=O)[C@@H]7O[C@]7(C)[C@H]4C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 D20 compound treatment -0.125 -0.104 -0.24 -0.226 -0.217 -0.6 0.167 0.202137305699482 0.416429665624245 -0.245 -0.3193 3188011 PK04_108080 O=C1C=C(C(=O)c2ccc(cc12)[C@H]3Oc4ccccc4S(=O)(=O)N5CCC[C@@H]35)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 D21 compound treatment -0.111 -0.0899 -0.21 -0.067 -0.0581 -0.16 0.091 0.126137305699482 0.259859583333276 -0.0641 -0.1729 3188012 PK04_108081 C[C@H]1C2[C@H](Cc3ccccc3)NC(=O)[C@@]24C(/C=C/C\C=C/CNC(=O)[C@H](Cc5ccccc5)NC(=O)[C@@H](Cc6ccccc6)NC4=O)[C@@H]7O[C@@]71C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 D22 compound treatment 0.059 0.0801 0.19 -0.083 -0.0741 -0.2 -0.038 -0.0028626943005181 -0.00589753002902641 -0.0121 -0.0435 3071581 PK04_108082 O=C1C2CC=C(CC2C(=O)c3ccccc13)[C@H]4Oc5ccccc5S(=O)(=O)N6CCC[C@@H]46 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 D23 compound treatment 0.588 0.609 1.43 -0.321 -0.312 -0.86 -0.2 -0.164862694300518 -0.339639021228197 0.1362 0.0799 3188013 PK04_108083 CC(C)C[C@@H]1NC(=O)[C@@]2(C3[C@H](Cc4ccccc4)NC2=O)C(/C=C/C\C=C/CNC(=O)[C@H](Cc5ccccc5)NC1=O)[C@@H]6O[C@]6(C)[C@H]3C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 D24 compound treatment 0.05 0.0711 0.17 -0.071 -0.0621 -0.17 -0.103 -0.0678626943005181 -0.139806153041039 -0.0826 -0.2983 3071582 PK04_108084 O=C1c2ccccc2C(=O)c3cc(ccc13)[C@H]4Oc5ccccc5S(=O)(=O)N6CCC[C@@H]46 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 E01 mock treatment -0.028 -0.00688 -0.02 0.0 0.00894 0.02 -0.237 -0.201862694300518 -0.415863929711958 -0.2353 -0.5643 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 E02 mock treatment -0.241 -0.22 -0.52 -0.118 -0.109 -0.3 -0.103 -0.0678626943005181 -0.139806153041039 -0.5524 -0.8997 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 E03 compound treatment -0.094 -0.0729 -0.17 -0.05 -0.0411 -0.11 -0.2 -0.164862694300518 -0.339639021228197 -0.3602 -0.9077 3188014 PK04_108085 CCOC(=O)C[C@H]1[C@H](OC(=O)c2cc3ccccc3oc2=O)[C@@H](NC(=O)c4ccc(cc4)c5ccccc5)c6cc(OCCCO)ccc6N1C(=O)c7ccc8ccccc8n7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 E04 compound treatment 0.125 0.146 0.34 -0.161 -0.152 -0.42 -0.167 -0.131862694300518 -0.271654643391329 -0.1996 -0.3297 3071583 PK04_108086 C/C=C/CN([C@H](CO)c1ccccc1)C(=O)C#Cc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 E05 compound treatment -0.155 -0.134 -0.31 -0.195 -0.186 -0.51 -0.18 -0.144862694300518 -0.298436367993731 -0.6493 -0.9683 3188015 PK04_108087 CCOC(=O)C[C@H]1[C@H](OC(=O)c2cc3ccccc3oc2=O)[C@@H](NC(=O)C4CCCCC4)c5cc(OCCCO)ccc5N1C(=O)c6ccc7ccccc7n6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 E06 compound treatment -0.048 -0.0269 -0.06 -0.226 -0.217 -0.6 0.27 0.305137305699482 0.628623329781742 -0.0179 -0.0206 3071584 PK04_108088 OCC(NCC#C)/C=C/c1ccccc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 E07 compound treatment 0.087 0.108 0.25 -0.111 -0.102 -0.28 0.304 0.339137305699482 0.698667840280333 0.3883 0.4887 3188129 PK04_108089 CCOC(=O)C[C@H]1[C@H](OC(=O)c2cc3ccccc3oc2=O)[C@@H](NC(=O)CC(C)C)c4cc(OCCCO)ccc4N1C(=O)c5ccc6ccccc6n5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 E08 compound treatment 0.0 0.0211 0.05 0.0 0.00894 0.02 0.222 0.257137305699482 0.529736962019025 0.3487 0.6547 3071585 PK04_108090 OCCOCCO[C@H]1C[C@H]2C(=C[C@@H]1C(=O)[C@@]32CO3)Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 E09 mock treatment -0.25 -0.229 -0.54 -0.091 -0.0821 -0.23 -0.125 -0.0898626943005181 -0.185129071598951 -0.5479 -0.8947 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 E10 mock treatment 0.2 0.221 0.52 0.522 0.531 1.46 0.5 0.535137305699482 1.1024538419781 1.7791 0.9358 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 E11 compound treatment -0.133 -0.112 -0.26 0.053 0.0619 0.17 -0.2 -0.164862694300518 -0.339639021228197 -0.2498 -0.5405 3071586 PK04_108091 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccccc2c3ccccc3)[C@@H](NC(=O)c4ccccc4)c5cc(OCCCO)ccc5N1C(=O)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 E12 compound treatment 0.2 0.221 0.52 -0.055 -0.0461 -0.13 -0.118 -0.0828626943005181 -0.170708142966888 0.1287 0.229 3188130 PK04_108092 OCCCCCCO[C@H]1C[C@H]2C(=C[C@@H]1C(=O)[C@@]32CO3)Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 E13 compound treatment 0.057 0.0781 0.18 0.412 0.421 1.16 0.0 0.0351373056994819 0.072387511116458 0.8157 0.6951 3188131 PK04_108093 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccccc2c3ccccc3)[C@@H](NC(=O)Cc4ccc(OC)cc4)c5cc(OCCCO)ccc5N1C(=O)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 E14 compound treatment -0.324 -0.303 -0.71 -0.059 -0.0501 -0.14 0.063 0.0981373056994819 0.202175868805024 -0.3741 -0.4965 3071587 PK04_108094 OCCCCO[C@H]1C[C@H]2C(=C[C@@H]1C(=O)[C@@]32CO3)Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 E15 compound treatment -0.086 -0.0649 -0.15 0.0 0.00894 0.02 -0.032 0.0031373056994819 0.00646326594131324 -0.0702 -0.4537 3188132 PK04_108095 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccccc2c3ccccc3)[C@@H](NC(=O)c4ccc5ccccc5n4)c6cc(OCCCO)ccc6N1C(=O)c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 E16 compound treatment 0.028 0.0491 0.12 0.0 0.00894 0.02 0.036 0.0711373056994819 0.146552286938496 0.1655 0.8793 3071588 PK04_108096 BrC1=C[C@H]2[C@H](C[C@@H]1[C@@]3(CO3)C2=O)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 E17 mock treatment -0.206 -0.185 -0.43 0.317 0.326 0.9 -0.284 -0.248862694300518 -0.512690164812952 -0.03 -0.0268 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 E18 mock treatment 0.529 0.55 1.29 0.2 0.209 0.57 -0.231 -0.195862694300518 -0.403503133741618 0.8457 0.5745 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 E19 compound treatment -0.045 -0.0239 -0.06 -0.105 -0.0961 -0.26 0.018 0.0531373056994819 0.109469899027477 -0.1216 -0.4176 3188133 PK04_108097 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccccc2c3ccccc3)[C@@H](NC(=O)c4ccc5ccccc5c4)c6cc(OCCCO)ccc6N1C(=O)c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 E20 compound treatment -0.37 -0.349 -0.82 -0.143 -0.134 -0.37 -0.154 -0.118862694300518 -0.244872918788926 -0.8279 -0.888 3071589 PK04_108098 Cc1cccc(c1)[C@H]2C[C@H]3C(=C[C@@H]2C(=O)[C@@]43CO4)Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 E21 compound treatment -0.111 -0.0899 -0.21 -0.136 -0.127 -0.35 -0.053 -0.0178626943005181 -0.0367995199548755 -0.3449 -0.8416 3188134 PK04_108099 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccccc2c3ccccc3)[C@@H](NC(=O)c4ccc(cc4)c5ccccc5)c6cc(OCCCO)ccc6N1C(=O)c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 E22 compound treatment -0.105 -0.0839 -0.2 0.15 0.159 0.44 -0.05 -0.0148626943005181 -0.0306191219697057 0.1205 0.251 3071590 PK04_108100 COc1ccc(cc1)[C@H]2C[C@H]3C(=C[C@@H]2C(=O)[C@@]43CO4)Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 E23 compound treatment 0.0 0.0211 0.05 0.0 0.00894 0.02 -0.053 -0.0178626943005181 -0.0367995199548755 0.0216 0.325 3188135 PK04_108101 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccccc2c3ccccc3)[C@@H](NC(=O)C4CCCCC4)c5cc(OCCCO)ccc5N1C(=O)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 E24 compound treatment 0.176 0.197 0.46 -0.067 -0.0581 -0.16 0.118 0.153137305699482 0.315483165199804 0.3578 0.6136 3071591 PK04_108102 CO[C@@]1(C=C(Br)[C@@H]2C[C@@H]1c3ccccc3)C(=O)[C@@]42CO4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 F01 mock treatment 0.0 0.0211 0.05 0.133 0.142 0.39 -0.043 -0.0078626943005181 -0.0161981933376428 0.2445 0.6214 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 F02 mock treatment 0.148 0.169 0.4 0.0 0.00894 0.02 -0.214 -0.178862694300518 -0.368480878492323 0.0311 0.0574 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 F03 compound treatment 1.193 1.21 2.61 0.125 0.134 0.37 -0.149 -0.113862694300518 -0.23457225548031 1.5867 0.5985 3188136 PK04_108103 CC(C)C[C@H]1NC(=O)[C@@]2(C3[C@H](Cc4ccccc4)NC2=O)C(/C=C/C\C=C/CNC(=O)[C@H](Cc5ccccc5)NC1=O)[C@@H]6O[C@]6(C)[C@H]3C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 F04 compound treatment -0.032 -0.0109 -0.03 0.25 0.259 0.71 -0.162 -0.126862694300518 -0.261353980082712 0.2451 0.3232 3071592 PK04_108104 CN1C(=O)C2CC=C(CC2C1=O)[C@H]3Oc4ccccc4S(=O)(=O)N5CCC[C@@H]35 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 F05 compound treatment -0.167 -0.146 -0.34 -0.014 -0.00506 -0.01 0.037 0.0721373056994819 0.148612419600219 -0.1204 -0.3216 3188137 PK04_108105 C[C@H]1C2[C@H](Cc3ccccc3)NC(=O)[C@@]24C(/C=C/C\C=C/CNC(=O)[C@H](Cc5ccccc5)NC(=O)[C@@H](C)NC4=O)[C@@H]6O[C@@]61C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 F06 compound treatment -0.482 -0.461 -1.08 0.12 0.129 0.35 -0.316 -0.280862694300518 -0.578614409988097 -0.7555 -0.5907 3071592 PK04_108106 CN1C(=O)C2CC=C(CC2C1=O)[C@H]3Oc4ccccc4S(=O)(=O)N5CCC[C@@H]35 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 F07 compound treatment -0.207 -0.186 -0.44 -0.143 -0.134 -0.37 -0.071 -0.0358626943005181 -0.0738819078658945 -0.5078 -0.8808 3071593 PK04_108107 CC(C)[C@H]1NC(=O)[C@@]2(C3[C@H](Cc4ccccc4)NC2=O)C(/C=C/C\C=C/CNC(=O)[C@H](C)NC1=O)[C@@H]5O[C@]5(C)[C@H]3C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 F08 compound treatment 0.0 0.0211 0.05 -0.045 -0.0361 -0.1 -0.154 -0.118862694300518 -0.244872918788926 -0.1699 -0.6321 3188138 PK04_108108 Cc1ccc(cc1)S(=O)(=O)N(CCC=C)CC#C[C@H]2Oc3ccccc3S(=O)(=O)N4CCC[C@@H]24 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 F09 mock treatment -0.062 -0.0409 -0.1 -0.08 -0.0711 -0.2 -0.032 0.0031373056994819 0.00646326594131324 -0.1645 -0.7556 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 F10 mock treatment 0.059 0.0801 0.19 -0.091 -0.0821 -0.23 0.849 0.884137305699482 1.82144014091952 1.0302 0.5584 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 F11 compound treatment -0.235 -0.214 -0.5 -0.08 -0.0711 -0.2 -0.5 -0.464862694300518 -0.957678819745179 -0.9561 -0.8698 3188139 PK04_108109 C[C@@H](OCc1ccccc1)C2NC(=O)[C@@]3(C4[C@H](Cc5ccccc5)NC3=O)C(/C=C/C\C=C/CNC(=O)[C@H](C)NC2=O)[C@@H]6O[C@]6(C)[C@H]4C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 F12 compound treatment 0.053 0.0741 0.17 0.317 0.326 0.9 0.421 0.456137305699482 0.939703361701956 1.1603 0.8859 3071594 PK04_108110 O=S1(=O)N2CCC[C@H]2[C@H](Oc3ccccc31)C#C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 F13 compound treatment -0.036 -0.0149 -0.04 -0.333 -0.324 -0.89 -0.172 -0.136862694300518 -0.281955306699945 -0.6971 -0.7458 3188140 PK04_108111 C[C@H]1C2[C@H](Cc3ccccc3)NC(=O)[C@@]24C(/C=C/C\C=C/CNC(=O)[C@H](C)NC(=O)[C@H](Cc5ccccc5)NC4=O)[C@@H]6O[C@@]61C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 F14 compound treatment 0.0 0.0211 0.05 -0.067 -0.0581 -0.16 1.025 1.06013730569948 2.15813866343976 1.1826 0.5463 3414064 PK04_108112 O=S1(=O)N2CCC[C@@H]2[C@@H](Oc3ccccc31)C#C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 F15 compound treatment -0.308 -0.287 -0.67 -0.059 -0.0501 -0.14 -0.021 0.0141373056994819 0.0291247252202693 -0.4522 -0.656 3071596 PK04_108113 C[C@H]1C2[C@H](Cc3ccccc3)NC(=O)[C@@]24C(/C=C/C\C=C/CNC(=O)[C@H](C)NC(=O)[C@@H](Cc5ccccc5)NC4=O)[C@@H]6O[C@@]61C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 F16 compound treatment -0.258 -0.237 -0.56 0.05 0.0589 0.16 -0.028 0.0071373056994819 0.0147037965882063 -0.2197 -0.3785 3188141 PK04_108114 C=CC(=C)[C@H]1Oc2ccccc2S(=O)(=O)N3CCC[C@@H]13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 F17 mock treatment -0.157 -0.136 -0.32 -0.045 -0.0361 -0.1 0.268 0.303137305699482 0.624503064458296 0.1188 0.1677 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 F18 mock treatment 0.08 0.101 0.24 0.043 0.0519 0.14 -0.167 -0.131862694300518 -0.271654643391329 0.0629 0.162 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 F19 compound treatment -0.222 -0.201 -0.47 0.2 0.209 0.57 -0.167 -0.131862694300518 -0.271654643391329 -0.0982 -0.1241 3188142 PK04_108115 C[C@@H](OCc1ccccc1)C2NC(=O)[C@@]3(C4[C@H](Cc5ccccc5)NC3=O)C(/C=C/C\C=C/CNC(=O)[C@@H](C)NC2=O)[C@@H]6O[C@]6(C)[C@H]4C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 F20 compound treatment 0.0 0.0211 0.05 -0.2 -0.191 -0.52 -0.266 -0.230862694300518 -0.475607776901933 -0.549 -0.7731 3071597 PK04_108116 Cc1ccc(cc1)S(=O)(=O)NC/C=C\C(=C)[C@H](O)[C@H]2CCCN2S(=O)(=O)c3ccccc3[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 F21 compound treatment 0.5 0.521 1.23 0.409 0.418 1.15 -0.276 -0.240862694300518 -0.496209103519166 1.0843 0.6191 3188143 PK04_108117 C[C@H]1C2[C@H](Cc3ccccc3)NC(=O)[C@@]24C(/C=C/C\C=C/CNC(=O)[C@@H](C)NC(=O)[C@H](Cc5ccccc5)NC4=O)[C@@H]6O[C@@]61C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 F22 compound treatment -0.329 -0.308 -0.72 0.227 0.236 0.65 0.3 0.335137305699482 0.69042730963344 0.3548 0.2975 3071598 PK04_108118 Cc1ccc(cc1)S(=O)(=O)NC/C=C/C(=C)[C@H](O)[C@H]2CCCN2S(=O)(=O)c3ccccc3[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 F23 compound treatment -0.176 -0.155 -0.36 -0.111 -0.102 -0.28 -0.105 -0.0698626943005181 -0.143926418364486 -0.4554 -0.9452 3188144 PK04_108119 C[C@H]1C2[C@H](Cc3ccccc3)NC(=O)[C@@]24C(/C=C/C\C=C/CNC(=O)[C@@H](C)NC(=O)[C@@H](C)NC4=O)[C@@H]5O[C@@]51C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 F24 compound treatment 0.737 0.758 1.78 0.025 0.0339 0.09 0.079 0.114137305699482 0.235137991392597 1.2193 0.6769 3188260 PK04_108120 CC(=O)O[C@@H]([C@@H]1CCCN1S(=O)(=O)c2ccccc2[N+](=O)[O-])C(=C)C3=CCN(C3)S(=O)(=O)c4ccc(C)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 G01 compound treatment 0.0 0.0211 0.05 -0.05 -0.0411 -0.11 -0.053 -0.0178626943005181 -0.0367995199548755 -0.0577 -0.4485 3071599 PK04_108121 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccccc2c3ccccc3)[C@@H](NC(=O)CC(C)C)c4cc(OCCCO)ccc4N1C(=O)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 G02 compound treatment -0.091 -0.0699 -0.16 -0.056 -0.0471 -0.13 0.45 0.485137305699482 0.999447208891932 0.4075 0.399 3188261 PK04_108122 CO[C@@]1(C=C(Br)[C@@H]2C[C@@H]1c3cccc(C)c3)C(=O)[C@@]42CO4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 G03 mock treatment -0.095 -0.0739 -0.17 -0.167 -0.158 -0.43 -0.077 -0.0418626943005181 -0.0862427038362341 -0.4009 -0.8428 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 G04 mock treatment 0.217 0.238 0.56 0.524 0.533 1.46 -0.053 -0.0178626943005181 -0.0367995199548755 1.1476 0.7318 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 G05 compound treatment -0.24 -0.219 -0.51 0.421 0.43 1.18 0.125 0.160137305699482 0.329904093831867 0.5753 0.4324 3188262 PK04_108123 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccccc2c3ccccc3)[C@@H](NC(=O)c4ccccc4)c5cc(OCCCO)ccc5N1C(=O)Cc6ccc(OC)cc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 G06 compound treatment -0.258 -0.237 -0.56 -0.179 -0.17 -0.47 0.045 0.0801373056994819 0.165093480894005 -0.4962 -0.6654 3071600 PK04_108124 COc1ccc(cc1)[C@H]2C[C@H]3C(=C[C@]2(OC)C(=O)[C@@]43CO4)Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 G07 compound treatment -0.187 -0.166 -0.39 -0.083 -0.0741 -0.2 -0.097 -0.0618626943005181 -0.1274453570707 -0.4164 -0.9087 3189036 PK04_108125 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccccc2c3ccccc3)[C@@H](NC(=O)Cc4ccc(OC)cc4)c5cc(OCCCO)ccc5N1C(=O)Cc6ccc(OC)cc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 G08 compound treatment 0.0 0.0211 0.05 0.107 0.116 0.32 0.1 0.135137305699482 0.278400777288785 0.3733 0.8764 3071601 PK04_108126 OCCOCCO[C@H]1C[C@H]2C(=C[C@@H]1C(=O)[C@@]32CO3)I 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 G09 compound treatment 0.471 0.492 1.16 0.172 0.181 0.5 0.045 0.0801373056994819 0.165093480894005 1.0508 0.8269 3188263 PK04_108127 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccccc2c3ccccc3)[C@@H](NC(=O)c4ccc5ccccc5n4)c6cc(OCCCO)ccc6N1C(=O)Cc7ccc(OC)cc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 G10 compound treatment 0.067 0.0881 0.21 -0.074 -0.0651 -0.18 0.0 0.0351373056994819 0.072387511116458 0.0583 0.2058 3071602 PK04_108128 OCCCCCCO[C@H]1C[C@H]2C(=C[C@@H]1C(=O)[C@@]32CO3)I 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 G11 compound treatment 0.333 0.354 0.83 0.031 0.0399 0.11 0.286 0.321137305699482 0.661585452369314 0.9263 0.8661 3188264 PK04_108129 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccccc2c3ccccc3)[C@@H](NC(=O)c4ccc5ccccc5c4)c6cc(OCCCO)ccc6N1C(=O)Cc7ccc(OC)cc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 G12 compound treatment -0.095 -0.0739 -0.17 -0.037 -0.0281 -0.08 -0.1 -0.0648626943005181 -0.133625755055869 -0.222 -0.9553 3071603 PK04_108130 OCCCCO[C@H]1C[C@H]2C(=C[C@@H]1C(=O)[C@@]32CO3)I 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 G13 compound treatment 0.0 0.0211 0.05 0.1 0.109 0.3 0.261 0.296137305699482 0.610082135826233 0.5537 0.8127 3188265 PK04_108131 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccccc2c3ccccc3)[C@@H](NC(=O)c4ccc(cc4)c5ccccc5)c6cc(OCCCO)ccc6N1C(=O)Cc7ccc(OC)cc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 G14 compound treatment -0.091 -0.0699 -0.16 -0.211 -0.202 -0.56 -0.143 -0.107862694300518 -0.22221145950997 -0.5438 -0.8767 3071604 PK04_108132 CCCCO[C@H]1C[C@H]2C(=C[C@@H]1C(=O)[C@@]32CO3)I 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 G15 compound treatment -0.042 -0.0209 -0.05 0.053 0.0619 0.17 -0.036 -8.62694300518101E-4 -0.00177726470557985 0.0689 0.3888 3188266 PK04_108133 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccccc2c3ccccc3)[C@@H](NC(=O)C4CCCCC4)c5cc(OCCCO)ccc5N1C(=O)Cc6ccc(OC)cc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 G16 compound treatment 0.037 0.0581 0.14 -0.256 -0.247 -0.68 -0.143 -0.107862694300518 -0.22221145950997 -0.4413 -0.6068 3071651 PK04_108134 IC1=C[C@H]2[C@H](C[C@@H]1[C@@]3(CO3)C2=O)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 G17 compound treatment 0.382 0.403 0.95 0.0 0.00894 0.02 -0.07 -0.0348626943005181 -0.0718217752041712 0.5202 0.5468 3188267 PK04_108135 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccccc2c3ccccc3)[C@@H](NC(=O)CC(C)C)c4cc(OCCCO)ccc4N1C(=O)Cc5ccc(OC)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 G18 compound treatment 0.069 0.0901 0.21 -0.038 -0.0291 -0.08 -0.217 -0.181862694300518 -0.374661276477493 -0.14 -0.3198 3071652 PK04_108136 Cc1cccc(c1)[C@H]2C[C@H]3C(=C[C@@H]2C(=O)[C@@]43CO4)I 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 G19 mock treatment 0.0 0.0211 0.05 -0.208 -0.199 -0.55 0.16 0.195137305699482 0.402008736992182 -0.055 -0.0808 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 G20 mock treatment 0.067 0.0881 0.21 0.214 0.223 0.61 -0.226 -0.190862694300518 -0.393202470433002 0.2463 0.3255 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 G21 compound treatment -0.1 -0.0789 -0.19 -0.077 -0.0681 -0.19 0.316 0.351137305699482 0.723389432221013 0.2025 0.2631 3189164 PK04_108137 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccccc2c3ccccc3)[C@@H](NC(=O)c4ccccc4)c5cc(OCCCO)ccc5N1C(=O)c6ccc7ccccc7n6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 G22 compound treatment -0.067 -0.0459 -0.11 -0.148 -0.139 -0.38 -0.053 -0.0178626943005181 -0.0367995199548755 -0.3042 -0.7628 3071653 PK04_108138 COc1ccc(cc1)[C@H]2C[C@H]3C(=C[C@@H]2C(=O)[C@@]43CO4)I 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 G23 compound treatment 0.188 0.209 0.49 0.323 0.332 0.91 0.087 0.122137305699482 0.251619052686383 0.9559 0.8964 3189167 PK04_108139 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccccc2c3ccccc3)[C@@H](NC(=O)Cc4ccc(OC)cc4)c5cc(OCCCO)ccc5N1C(=O)c6ccc7ccccc7n6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 G24 compound treatment -0.103 -0.0819 -0.19 0.031 0.0399 0.11 -0.091 -0.0558626943005181 -0.11508456110036 -0.1143 -0.4575 3188268 PK04_108140 CCCCO[C@H]1C[C@H]2C(=C[C@]1(CO)C(=O)[C@@]32CO3)Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 H01 compound treatment 0.25 0.271 0.64 -0.19 -0.181 -0.5 -0.133 -0.0978626943005181 -0.201610132892737 -0.0354 -0.0425 3188269 PK04_108141 CC(C)C[C@@H]1NC(=O)[C@@]2(C3[C@H](Cc4ccccc4)NC2=O)C(/C=C/C\C=C/CNC(=O)[C@@H](C)NC1=O)[C@@H]5O[C@]5(C)[C@H]3C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 H02 compound treatment 0.0 0.0211 0.05 -0.065 -0.0561 -0.15 -0.053 -0.0178626943005181 -0.0367995199548755 -0.0815 -0.491 3071654 PK04_108142 [O-][N+](=O)c1ccccc1S(=O)(=O)N2CCC[C@@H]2[C@H]3OCC=C3C(=C)C=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 H03 mock treatment -0.208 -0.187 -0.44 0.143 0.152 0.42 0.091 0.126137305699482 0.259859583333276 0.1373 0.2081 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 H04 mock treatment -0.048 -0.0269 -0.06 -0.132 -0.123 -0.34 -0.158 -0.122862694300518 -0.253113449435819 -0.3779 -0.8848 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 H05 compound treatment 0.3 0.321 0.76 0.564 0.573 1.57 0.024 0.0591373056994819 0.121830694997817 1.4154 0.8086 3188270 PK04_108143 CC(C)C[C@@H]1NC(=O)CNC(=O)[C@@]2(C3[C@H](Cc4ccccc4)NC2=O)C(/C=C/C\C=C/CNC1=O)[C@@H]5O[C@]5(C)[C@H]3C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 H06 compound treatment 0.48 0.501 1.18 -0.091 -0.0821 -0.23 -0.08 -0.0448626943005181 -0.0924231018214039 0.4971 0.4129 3071655 PK04_108144 CN1C(=O)C2CC=C(CC2C1=O)C3=CCO[C@@H]3[C@H]4CCCN4S(=O)(=O)c5ccccc5[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 H07 compound treatment 0.565 0.586 1.38 0.185 0.194 0.53 0.208 0.243137305699482 0.500895104754899 1.3929 0.8925 3188271 PK04_108145 CC(C)C[C@H]1NC(=O)CNC(=O)[C@@]2(C3[C@H](Cc4ccccc4)NC2=O)C(/C=C/C\C=C/CNC1=O)[C@@H]5O[C@]5(C)[C@H]3C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 H08 compound treatment -0.148 -0.127 -0.3 -0.065 -0.0561 -0.15 0.095 0.130137305699482 0.268100113980169 -0.1065 -0.2477 3071656 PK04_108146 CN1C(=C)C2CC3C4C(C5CO[C@H]([C@H]6CCCN6S(=O)(=O)c7ccccc7[N+](=O)[O-])C5=C3CC2C1=O)C(=O)N(C)C4=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 H09 compound treatment -0.053 -0.0319 -0.08 -0.1 -0.0911 -0.25 -0.042 -0.00686269430051811 -0.0141380606759195 -0.1959 -0.749 3188272 PK04_108147 CC(C)C[C@H]1NC(=O)C(NC(=O)[C@@]2(C3[C@H](Cc4ccccc4)NC2=O)C(/C=C/C\C=C/CNC1=O)[C@@H]5O[C@]5(C)[C@H]3C)[C@@H](C)OCc6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 H10 compound treatment 0.0 0.0211 0.05 0.025 0.0339 0.09 0.083 0.118137305699482 0.24337852203949 0.223 0.8406 3071529 PK04_108148 CCOC(=O)[C@@H]1CC2O[C@@]32C[C@@H]1C(=O)N4CCC[C@@H]4[C@H]3O[Si](C)(C)C(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 H11 compound treatment 0.0 0.0211 0.05 -0.233 -0.224 -0.62 0.043 0.0781373056994819 0.160973215570559 -0.2338 -0.3663 3188273 PK04_108149 CC(C)C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@]3(C4[C@H](Cc5ccccc5)NC3=O)C(/C=C/C\C=C/CNC1=O)[C@@H]6O[C@]6(C)[C@H]4C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 H12 compound treatment 0.235 0.256 0.6 -0.135 -0.126 -0.35 -0.286 -0.250862694300518 -0.516810430136398 -0.1505 -0.1738 3071527 PK04_108150 CCOC(=O)[C@@H]1CC=C2CC1C(=O)N3CCC[C@@H]3[C@H]2O[Si](C)(C)C(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 H13 compound treatment -0.182 -0.161 -0.38 0.0 0.00894 0.02 -0.133 -0.0978626943005181 -0.201610132892737 -0.3207 -0.7467 3071658 PK04_108151 CC(C)C[C@H]1NC(=O)[C@@H](C)NC(=O)[C@@]2(C3[C@H](Cc4ccccc4)NC2=O)C(/C=C/C\C=C/CNC1=O)[C@@H]5O[C@]5(C)[C@H]3C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 H14 compound treatment -0.13 -0.109 -0.26 0.594 0.603 1.66 0.0 0.0351373056994819 0.072387511116458 0.8504 0.5068 3188274 PK04_108152 CC1=C2[C@@H](CCc3ccccc3)OB(O)C[C@@H]2[C@H]4[C@@H](C1)C(=O)N(Cc5ccccc5)C4=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 H15 compound treatment -0.037 -0.0159 -0.04 -0.067 -0.0581 -0.16 0.233 0.268137305699482 0.552398421297981 0.2053 0.3562 3188275 PK04_108153 CC(C)C[C@H]1NC(=O)[C@H](C)NC(=O)[C@@]2(C3[C@H](Cc4ccccc4)NC2=O)C(/C=C/C\C=C/CNC1=O)[C@@H]5O[C@]5(C)[C@H]3C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 H16 compound treatment -0.148 -0.127 -0.3 0.031 0.0399 0.11 2.35 2.38513730569948 3.0043633859639 1.6256 0.5381 3071661 PK04_108154 COCC1=C2[C@@H](CCc3ccccc3)OB(O)C[C@@H]2[C@H]4[C@@H](C1)C(=O)N(Cc5ccccc5)C4=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 H17 compound treatment -0.452 -0.431 -1.01 -0.304 -0.295 -0.81 -0.113 -0.0778626943005181 -0.160407479658272 -1.1459 -0.8762 3188391 PK04_108155 CC(C)C[C@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@]2(C3[C@H](Cc4ccccc4)NC2=O)C(/C=C/C\C=C/CNC1=O)[C@@H]5O[C@]5(C)[C@H]3C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 H18 compound treatment 0.435 0.456 1.07 0.167 0.176 0.48 0.222 0.257137305699482 0.529736962019025 1.2045 0.9332 3071664 PK04_108156 OB1C[C@@H]2[C@H]3[C@@H](CC(=C2[C@@H](CCc4ccccc4)O1)COc5ccccc5)C(=O)N(Cc6ccccc6)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 H19 mock treatment -0.219 -0.198 -0.47 -0.091 -0.0821 -0.23 -0.043 -0.0078626943005181 -0.0161981933376428 -0.4083 -0.789 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 H20 mock treatment 3.0 3.02 3.67 -0.125 -0.116 -0.32 0.0 0.0351373056994819 0.072387511116458 1.9777 0.5365 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 H21 compound treatment 0.0 0.0211 0.05 -0.032 -0.0231 -0.06 0.0 0.0351373056994819 0.072387511116458 0.0339 0.3131 3188392 PK04_108157 C[C@H]1C2[C@H](Cc3ccccc3)NC(=O)[C@@]24C(/C=C/C\C=C/CNC(=O)[C@@H]5CCCN5C(=O)CNC4=O)[C@@H]6O[C@@]61C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 H22 compound treatment -0.158 -0.137 -0.32 0.103 0.112 0.31 -0.043 -0.0078626943005181 -0.0161981933376428 -0.0177 -0.0397 3071666 PK04_108158 CCCC[C@H]1OB(O)C[C@@H]2[C@H]3[C@@H](CC(=C12)C)C(=O)N(Cc4ccccc4)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 H23 compound treatment -0.056 -0.0349 -0.08 -0.125 -0.116 -0.32 -0.04 -0.0048626943005181 -0.010017795352473 -0.2373 -0.7203 3188393 PK04_108159 C[C@@H](OCc1ccccc1)C2NC(=O)[C@@]3(C4[C@H](Cc5ccccc5)NC3=O)C(/C=C/C\C=C/CNC(=O)[C@@H]6CCCN6C2=O)[C@@H]7O[C@]7(C)[C@H]4C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 H24 compound treatment -0.056 -0.0349 -0.08 0.211 0.22 0.6 0.433 0.468137305699482 0.964424953642636 0.8584 0.7522 3071711 PK04_108160 CCCC[C@H]1OB(O)C[C@@H]2[C@H]3[C@@H](CC(=C12)COC)C(=O)N(Cc4ccccc4)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 I01 compound treatment 0.183 0.204 0.48 -0.05 -0.0411 -0.11 0.125 0.160137305699482 0.329904093831867 0.4026 0.6784 3188394 PK04_108161 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccccc2c3ccccc3)[C@@H](NC(=O)c4ccc5ccccc5n4)c6cc(OCCCO)ccc6N1C(=O)c7ccc8ccccc8n7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 I02 compound treatment 0.574 0.595 1.4 -0.15 -0.141 -0.39 -0.219 -0.183862694300518 -0.378781541800939 0.3658 0.2437 3071714 PK04_108162 OC[C@@]1(C=C(Br)[C@@H]2C[C@@H]1c3ccccc3)C(=O)[C@@]42CO4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 I03 compound treatment -0.026 -0.00488 -0.01 -0.05 -0.0411 -0.11 -0.267 -0.231862694300518 -0.477667909563656 -0.3475 -0.7079 3188395 PK04_108163 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccccc2c3ccccc3)[C@@H](NC(=O)c4ccc5ccccc5c4)c6cc(OCCCO)ccc6N1C(=O)c7ccc8ccccc8n7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 I04 compound treatment -0.103 -0.0819 -0.19 0.321 0.33 0.91 -0.114 -0.0788626943005181 -0.162467612319995 0.3184 0.3384 3071715 PK04_108164 Cc1cccc(c1)[C@H]2C[C@H]3C(=C[C@]2(CO)C(=O)[C@@]43CO4)Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 I05 mock treatment -0.338 -0.317 -0.75 0.61 0.619 1.7 -0.259 -0.223862694300518 -0.46118684826987 0.2852 0.1491 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 I06 mock treatment -0.048 -0.0269 -0.06 -0.525 -0.516 -1.42 0.037 0.0721373056994819 0.148612419600219 -0.7694 -0.5391 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 I07 compound treatment 0.15 0.171 0.4 -0.043 -0.0341 -0.09 -0.097 -0.0618626943005181 -0.1274453570707 0.1048 0.2423 3188396 PK04_108165 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccccc2c3ccccc3)[C@@H](NC(=O)c4ccc(cc4)c5ccccc5)c6cc(OCCCO)ccc6N1C(=O)c7ccc8ccccc8n7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 I08 compound treatment 0.114 0.135 0.32 0.0 0.00894 0.02 -0.167 -0.131862694300518 -0.271654643391329 0.0409 0.0976 3071717 PK04_108166 COc1ccc(cc1)[C@H]2C[C@H]3C(=C[C@]2(CO)C(=O)[C@@]43CO4)Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 I09 compound treatment 0.0 0.0211 0.05 -0.128 -0.119 -0.33 0.219 0.254137305699482 0.523556564033855 0.1421 0.2294 3188397 PK04_108167 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccccc2c3ccccc3)[C@@H](NC(=O)C4CCCCC4)c5cc(OCCCO)ccc5N1C(=O)c6ccc7ccccc7n6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 I10 compound treatment -0.308 -0.287 -0.67 0.0 0.00894 0.02 0.15 0.185137305699482 0.381407410374949 -0.1552 -0.2002 3071720 PK04_108168 BrC1=C[C@]23COC[C@H]3C[C@@H]1[C@@]4(CO4)C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 I11 compound treatment 0.125 0.146 0.34 0.3 0.309 0.85 -0.174 -0.138862694300518 -0.286075572023392 0.5234 0.5455 3188398 PK04_108169 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccccc2c3ccccc3)[C@@H](NC(=O)CC(C)C)c4cc(OCCCO)ccc4N1C(=O)c5ccc6ccccc6n5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 I12 compound treatment -0.389 -0.368 -0.87 -0.304 -0.295 -0.81 -0.611 -0.575862694300518 -1.18635354519646 -1.6527 -0.9853 3071724 PK04_108170 BrC1=C[C@]23COC[C@H]3C[C@@H]1[C@]4(CO4)C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 I13 compound treatment 0.222 0.243 0.57 0.333 0.342 0.94 0.0 0.0351373056994819 0.072387511116458 0.9145 0.8296 3071725 PK04_108171 COC(=O)[C@H](Cc1ccc(O)cc1)N[C@@H](/C=C/C2CC2)[C@H](O)Cc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 I14 compound treatment -0.125 -0.104 -0.24 -0.176 -0.167 -0.46 -0.226 -0.190862694300518 -0.393202470433002 -0.6331 -0.9711 3071727 PK04_108172 C[C@]12COC[C@@]2(C=C(Br)[C@@H]3C1)C(=O)[C@@]43CO4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 I15 compound treatment -0.138 -0.117 -0.27 -0.056 -0.0471 -0.13 -0.175 -0.139862694300518 -0.288135704685115 -0.3998 -0.9547 3188399 PK04_108173 COC(=O)[C@H](Cc1ccc(O)cc1)N(CC#C)[C@@H](/C=C/C2CC2)[C@H](O)Cc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 I16 compound treatment -0.24 -0.219 -0.51 -0.033 -0.0241 -0.07 -0.184 -0.148862694300518 -0.306676898640624 -0.5125 -0.85 3071766 PK04_108174 CCCCC[C@H]1OC[C@@]2(C=C(Br)[C@@H]3CC12)C(=O)[C@@]43CO4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 I17 compound treatment -0.233 -0.212 -0.5 -0.476 -0.467 -1.28 -0.067 -0.0318626943005181 -0.0656413772190014 -1.0666 -0.7739 3188400 PK04_108175 COC(=O)[C@H](Cc1ccc(OCC#C)cc1)N(CC#C)[C@@H](/C=C/C2CC2)[C@H](O)Cc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 I18 compound treatment 0.211 0.232 0.55 -0.017 -0.00806 -0.02 -0.111 -0.0758626943005181 -0.156287214334825 0.2122 0.3734 3071767 PK04_108176 CC1(C)OC[C@@]2(C=C(Br)[C@@H]3C[C@H]12)C(=O)[C@@]43CO4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 I19 compound treatment 0.278 0.299 0.7 -0.048 -0.0391 -0.11 -0.268 -0.232862694300518 -0.47972804222538 0.0673 0.0784 3188401 PK04_108177 Oc1ccc(C[C@@H]2N(CC#C)[C@@H](/C=C/C3CC3)[C@@H](Cc4ccccc4)OC2=O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 I20 compound treatment -0.197 -0.176 -0.41 0.048 0.0569 0.16 -0.111 -0.0758626943005181 -0.156287214334825 -0.2388 -0.509 3071770 PK04_108178 BrC1=C[C@]23COCC[C@H]3C[C@@H]1[C@@]4(CO4)C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 I21 mock treatment 1.111 1.13 2.53 0.065 0.0739 0.2 0.563 0.598137305699482 1.23224219966666 2.2888 0.8115 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 I22 mock treatment -0.222 -0.201 -0.47 -0.087 -0.0781 -0.21 -0.304 -0.268862694300518 -0.553892818047417 -0.7165 -0.9439 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 I23 compound treatment 0.118 0.139 0.33 -0.2 -0.191 -0.52 -0.172 -0.136862694300518 -0.281955306699945 -0.2769 -0.4073 3188402 PK04_108179 O=C1O[C@H](Cc2ccccc2)[C@H](/C=C/C3CC3)N(CC#C)[C@H]1Cc4ccc(OCC#C)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 I24 compound treatment -0.353 -0.332 -0.78 0.0 0.00894 0.02 -0.222 -0.186862694300518 -0.384961939786109 -0.6588 -0.7565 3071774 PK04_108180 C=CCC1=C[C@H]2[C@H]([C@H]3C=C[C@]2(CC=C)C(=O)[C@@]43CO4)[C@@]5(CO5)C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 J01 compound treatment -0.132 -0.111 -0.26 -0.067 -0.0581 -0.16 -0.128 -0.0928626943005181 -0.191309469584121 -0.3532 -0.9791 3188403 PK04_108181 C[C@H]1C2[C@H](Cc3ccccc3)NC(=O)[C@@]24C(/C=C/C\C=C/CNC(=O)[C@@H]5CCCN5C(=O)[C@@H](Cc6ccccc6)NC4=O)[C@@H]7O[C@@]71C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 J02 compound treatment 0.087 0.108 0.25 0.063 0.0719 0.2 -0.167 -0.131862694300518 -0.271654643391329 0.1041 0.2471 3071776 PK04_108182 CCCC[C@H]1OB(O)C[C@@H]2[C@H]3[C@@H](CC(=C12)COc4ccccc4)C(=O)N(Cc5ccccc5)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 J03 compound treatment -0.029 -0.00788 -0.02 -0.059 -0.0501 -0.14 -0.023 0.0121373056994819 0.0250044598968227 -0.0757 -0.5367 3188404 PK04_108183 C[C@H]1C2[C@H](Cc3ccccc3)NC(=O)[C@@]24C(/C=C/C\C=C/CNC(=O)[C@@H]5CCCN5C(=O)[C@@H](C)NC4=O)[C@@H]6O[C@@]61C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 J04 compound treatment 0.136 0.157 0.37 0.15 0.159 0.44 0.286 0.321137305699482 0.661585452369314 0.8475 0.969 3188405 PK04_108184 CN1C(=O)[C@@H]2CC(=C3[C@@H](CCc4ccccc4)OB(O)C[C@@H]3[C@@H]2C1=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 J05 mock treatment -0.067 -0.0459 -0.11 0.0 0.00894 0.02 0.22 0.255137305699482 0.525616696695578 0.2553 0.4754 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 J06 mock treatment 0.433 0.454 1.07 -0.167 -0.158 -0.43 0.178 0.213137305699482 0.439091124903201 0.6195 0.5021 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 J07 compound treatment -0.229 -0.208 -0.49 -0.029 -0.0201 -0.06 -0.34 -0.304862694300518 -0.628057593869455 -0.6768 -0.8482 3070928 PK04_108185 C[C@H]1C2[C@H](Cc3ccccc3)NC(=O)[C@@]24C(/C=C/C\C=C/CNC(=O)[C@@H]5CCCN5C(=O)[C@H](C)NC4=O)[C@@H]6O[C@@]61C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 J08 compound treatment 0.071 0.0921 0.22 0.0 0.00894 0.02 -0.235 -0.199862694300518 -0.411743664388511 -0.0984 -0.2112 3070929 PK04_108186 COCC1=C2[C@@H](CCc3ccccc3)OB(O)C[C@@H]2[C@H]4[C@@H](C1)C(=O)N(C)C4=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 J09 compound treatment 0.0 0.0211 0.05 0.286 0.295 0.81 0.0 0.0351373056994819 0.072387511116458 0.5384 0.6604 3070930 PK04_108187 CC(C)C[C@@H]1NC(=O)[C@@]2(C3[C@H](Cc4ccccc4)NC2=O)C(/C=C/C\C=C/CNC(=O)[C@@H]5CCCN5C1=O)[C@@H]6O[C@]6(C)[C@H]3C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 J10 compound treatment -0.289 -0.268 -0.63 0.381 0.39 1.07 0.222 0.257137305699482 0.529736962019025 0.5606 0.4149 3188406 PK04_108188 CN1C(=O)[C@@H]2CC(=C3[C@@H](CCc4ccccc4)OB(O)C[C@@H]3[C@@H]2C1=O)COc5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 J11 compound treatment -0.174 -0.153 -0.36 0.261 0.27 0.74 0.053 0.0881373056994819 0.181574542187792 0.3254 0.3855 3188407 PK04_108189 CC(C)C[C@H]1NC(=O)[C@@]2(C3[C@H](Cc4ccccc4)NC2=O)C(/C=C/C\C=C/CNC(=O)[C@@H]5CCCN5C1=O)[C@@H]6O[C@]6(C)[C@H]3C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 J12 compound treatment 0.0 0.0211 0.05 0.217 0.226 0.62 0.25 0.285137305699482 0.587420676547277 0.7263 0.8483 3070931 PK04_108190 CCCC[C@H]1OB(O)C[C@@H]2[C@H]3[C@@H](CC(=C12)C)C(=O)N(C)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 J13 compound treatment -0.227 -0.206 -0.48 0.063 0.0719 0.2 -0.086 -0.0508626943005181 -0.104783897791744 -0.226 -0.4236 3070932 PK04_108191 OCC(NC(=O)OCC1c2ccccc2-c3ccccc13)C=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 J14 compound treatment 0.375 0.396 0.93 -0.111 -0.102 -0.28 -0.263 -0.227862694300518 -0.469427378916763 0.1051 0.0973 3070933 PK04_108192 CCCC[C@H]1OB(O)C[C@@H]2[C@H]3[C@@H](CC(=C12)COC)C(=O)N(C)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 J15 compound treatment 0.421 0.442 1.04 0.111 0.12 0.33 -0.311 -0.275862694300518 -0.56831374667948 0.4626 0.3761 3188522 PK04_108193 COc1ccc(CN([C@H](COC(=O)OC(C)(C)C)C=C)S(=O)(=O)c2ccc(Br)cc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 J16 compound treatment -0.043 -0.0219 -0.05 -0.05 -0.0411 -0.11 -0.161 -0.125862694300518 -0.259293847420989 -0.2446 -0.8509 3188523 PK04_108194 CCCC[C@H]1OB(O)C[C@@H]2[C@H]3[C@@H](CC(=C12)COc4ccccc4)C(=O)N(C)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 J17 compound treatment 0.348 0.369 0.87 0.042 0.0509 0.14 -0.267 -0.231862694300518 -0.477667909563656 0.3064 0.3061 3070934 PK04_108195 CC(=O)OCC(NS(=O)(=O)c1ccc(Br)cc1)C=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 J18 compound treatment -0.225 -0.204 -0.48 -0.037 -0.0281 -0.08 -0.326 -0.290862694300518 -0.59921573660533 -0.6674 -0.8652 3188524 PK04_108196 CC1=C2[C@@H](CCc3ccccc3)OB(O)C[C@@H]2n4n(C1)c(=O)n(c5ccccc5)c4=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 J19 compound treatment 0.5 0.521 1.23 0.281 0.29 0.8 0.212 0.247137305699482 0.509135635401792 1.4617 0.9442 3070935 PK04_108197 O=C(CCCCCCC(=O)Nc1ccccc1)N/N=C/c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 J20 compound treatment 0.0 0.0211 0.05 0.143 0.152 0.42 0.261 0.296137305699482 0.610082135826233 0.622 0.8394 3188525 PK04_108198 COCC1=C2[C@@H](CCc3ccccc3)OB(O)C[C@@H]2n4n(C1)c(=O)n(c5ccccc5)c4=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 J21 mock treatment -0.167 -0.146 -0.34 -0.045 -0.0361 -0.1 -0.356 -0.320862694300518 -0.661019716457028 -0.637 -0.8478 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 J22 mock treatment 0.063 0.0841 0.2 0.095 0.104 0.29 0.063 0.0981373056994819 0.202175868805024 0.3959 0.9847 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 J23 compound treatment 0.056 0.0771 0.18 -0.214 -0.205 -0.56 0.105 0.140137305699482 0.288701440597402 -0.0539 -0.0818 3070936 PK04_108199 C/C(=N\O)/C(=O)NCCCCCNC(=O)OCc1ccccc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 J24 compound treatment -0.043 -0.0219 -0.05 0.23 0.239 0.66 -0.068 -0.0328626943005181 -0.0677015098807247 0.3103 0.4686 3188526 PK04_108200 OB1C[C@H]2C(=C(COc3ccccc3)Cn4n2c(=O)n(c5ccccc5)c4=O)[C@@H](CCc6ccccc6)O1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 K01 compound treatment -0.1 -0.0789 -0.19 0.0 0.00894 0.02 0.0 0.0351373056994819 0.072387511116458 -0.0512 -0.2549 3070937 PK04_108201 COC(=O)[C@H](Cc1ccc(O)cc1)N2CC3=CCCC=C[C@@H]3[C@H]2[C@H](O)Cc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 K02 compound treatment -0.1 -0.0789 -0.19 -0.211 -0.202 -0.56 -0.038 -0.0028626943005181 -0.00589753002902641 -0.4311 -0.7364 3188527 PK04_108202 CC1=C[C@]2(CO)C(=O)[C@]3(CO3)[C@H]1[C@@H]4[C@@]5(CO5)C(=O)C(=C[C@@]42C)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 K03 compound treatment -0.207 -0.186 -0.44 0.222 0.231 0.63 -0.037 -0.0018626943005181 -0.00383739736730313 0.1117 0.1449 3188528 PK04_108203 Oc1ccc(C[C@@H]2N3CC4=CCCC=C[C@@H]4[C@H]3[C@@H](Cc5ccccc5)OC2=O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 K04 compound treatment 0.28 0.301 0.71 -0.243 -0.234 -0.64 -0.229 -0.193862694300518 -0.399382868418172 -0.1929 -0.1861 3070938 PK04_108204 CC(C)Cc1ccc(CN2CC[C@H](C2)NS(=O)(=O)c3cc(F)ccc3C)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 K05 compound treatment -0.067 -0.0459 -0.11 -0.026 -0.0171 -0.05 -0.183 -0.147862694300518 -0.304616765978901 -0.2652 -0.8123 3188529 PK04_108205 COC(=O)[C@H](Cc1ccccc1)N[C@@H](/C=C/C2CC2)[C@H](O)Cc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 K06 compound treatment 0.808 0.829 1.95 -0.125 -0.116 -0.32 -0.143 -0.107862694300518 -0.22221145950997 0.8137 0.4091 3070939 PK04_108206 Cc1ccc(F)cc1S(=O)(=O)N[C@@H]2CCN(Cc3ccc(cc3)c4ccccc4)C2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 K07 mock treatment -0.111 -0.0899 -0.21 -0.042 -0.0331 -0.09 -0.108 -0.0728626943005181 -0.150106816349656 -0.2612 -0.9506 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 K08 mock treatment 0.0 0.0211 0.05 -0.077 -0.0681 -0.19 -0.103 -0.0678626943005181 -0.139806153041039 -0.16 -0.6703 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 K09 compound treatment -0.095 -0.0739 -0.17 0.231 0.24 0.66 0.105 0.140137305699482 0.288701440597402 0.447 0.6037 3188530 PK04_108207 COC(=O)[C@H](Cc1ccccc1)N(CC#C)[C@@H](/C=C/C2CC2)[C@H](O)Cc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 K10 compound treatment -0.062 -0.0409 -0.1 -0.086 -0.0771 -0.21 0.211 0.246137305699482 0.507075502740069 0.115 0.2061 3188531 PK04_108208 Cc1ccc(F)cc1S(=O)(=O)N[C@@H]2CCN(Cc3ccc(Oc4ccccc4)cc3)C2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 K11 compound treatment 0.067 0.0881 0.21 0.026 0.0349 0.1 0.45 0.485137305699482 0.999447208891932 0.7521 0.7336 3070940 PK04_108209 COC(=O)[C@H](Cc1ccccc1)N2CC(=C[C@H]2[C@H](O)Cc3ccccc3)/C=C/C4CC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 K12 compound treatment 0.048 0.0691 0.16 0.258 0.267 0.73 -0.095 -0.0598626943005181 -0.123325091747253 0.4462 0.586 3188532 PK04_108210 Cc1ccc(F)cc1S(=O)(=O)N[C@@H]2CCN(Cc3ccc(cc3)C(F)(F)F)C2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 K13 compound treatment 0.0 0.0211 0.05 -0.15 -0.141 -0.39 0.15 0.185137305699482 0.381407410374949 0.0251 0.046 3188533 PK04_108211 O=C1O[C@@H](Cc2ccccc2)[C@@H](/C=C/C3CC3)N(CC#C)[C@H]1Cc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 K14 compound treatment -0.1 -0.0789 -0.19 -0.048 -0.0391 -0.11 0.042 0.0771373056994819 0.158913082908836 -0.0773 -0.2899 3070941 PK04_108212 Cc1ccc(F)cc1S(=O)(=O)N[C@@H]2CCN(Cc3ccc4[nH]ccc4c3)C2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 K15 mock treatment 0.125 0.146 0.34 -0.13 -0.121 -0.33 -0.074 -0.0388626943005181 -0.0800623058510643 -0.0398 -0.0821 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 K16 mock treatment -0.037 -0.0159 -0.04 -0.129 -0.12 -0.33 -0.154 -0.118862694300518 -0.244872918788926 -0.3534 -0.8567 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 K17 compound treatment 0.727 0.748 1.76 0.5 0.509 1.4 -0.088 -0.0528626943005181 -0.10890416311519 1.7606 0.7823 3188534 PK04_108213 COC(=O)[C@H](Cc1ccccc1)N2CC3=CCCC=C[C@@H]3[C@H]2[C@H](O)Cc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 K18 compound treatment -0.357 -0.336 -0.79 0.259 0.268 0.74 -0.091 -0.0558626943005181 -0.11508456110036 -0.0976 -0.0898 3070942 PK04_108214 Cc1ccc(F)cc1S(=O)(=O)N[C@@H]2CCN(Cc3cccc4[nH]ccc34)C2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 K19 compound treatment 0.25 0.271 0.64 0.12 0.129 0.35 0.108 0.143137305699482 0.294881838582572 0.743 0.9442 3188535 PK04_108215 COC(=O)[C@H](Cc1ccccc1)N2CC(=C)[C@H](/C=C/C=C)[C@H]2[C@H](O)Cc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 K20 compound treatment 0.0 0.0211 0.05 0.143 0.152 0.42 0.263 0.298137305699482 0.614202401149679 0.6243 0.8388 3070943 PK04_108216 CC(C)Oc1ccc(cc1)C(=O)N2CC[C@H](C2)NS(=O)(=O)c3cc(F)ccc3C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 K21 compound treatment -0.211 -0.19 -0.45 0.185 0.194 0.53 0.105 0.140137305699482 0.288701440597402 0.2165 0.2875 3188536 PK04_108217 O=C1O[C@H](Cc2ccccc2)[C@H](/C=C/C3CC3)N(CC#C)[C@H]1Cc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 K22 compound treatment 0.188 0.209 0.49 0.1 0.109 0.3 0.263 0.298137305699482 0.614202401149679 0.8115 0.9638 3188537 PK04_108218 Cc1ccc(F)cc1S(=O)(=O)N[C@@H]2CCN(Cc3ccc(Br)cc3)C2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 K23 mock treatment 0.067 0.0881 0.21 0.143 0.152 0.42 -0.049 -0.0138626943005181 -0.0285589893079824 0.3442 0.7371 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 K24 mock treatment 0.368 0.389 0.92 -0.271 -0.262 -0.72 0.25 0.285137305699482 0.587420676547277 0.4519 0.3465 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 L01 compound treatment 0.174 0.195 0.46 0.087 0.0959 0.26 0.381 0.416137305699482 0.857298055233026 0.9122 0.9053 3070944 PK04_108219 O/N=C(\Cc1ccccc1)/C(=O)NCCCCCNC(=O)OCc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 L02 compound treatment -0.136 -0.115 -0.27 -0.03 -0.0211 -0.06 0.017 0.0521373056994819 0.107409766365754 -0.1274 -0.4297 3188538 PK04_108220 CCCC[C@H]1OB(O)C[C@H]2C1=C(C)Cn3n2c(=O)n(c4ccccc4)c3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 L03 compound treatment 0.731 0.752 1.77 0.467 0.476 1.31 0.12 0.155137305699482 0.319603430523251 1.9611 0.8821 3188539 PK04_108221 C[C@@H]1ON([C@@H]([C@H]1C(=O)N2[C@H](Cc3ccccc3)COC2=O)c4ccccc4)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 L04 compound treatment 0.667 0.688 1.62 0.129 0.138 0.38 -0.317 -0.281862694300518 -0.58067454264982 0.8182 0.4646 3215882 PK04_108222 CCCC[C@H]1OB(O)C[C@H]2C1=C(COC)Cn3n2c(=O)n(c4ccccc4)c3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 L05 compound treatment 0.219 0.24 0.56 0.442 0.451 1.24 0.019 0.0541373056994819 0.1115300316892 1.1059 0.8094 3188540 PK04_108223 C[C@H]1ON([C@H]([C@@H]1C(=O)N2[C@H](COC2=O)c3ccccc3)c4ccccc4)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 L06 compound treatment -0.269 -0.248 -0.58 -0.121 -0.112 -0.31 0.2 0.235137305699482 0.484414043461113 -0.2348 -0.2869 3215880 PK04_108224 CCCC[C@H]1OB(O)C[C@H]2C1=C(COc3ccccc3)Cn4n2c(=O)n(c5ccccc5)c4=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 L07 mock treatment -0.167 -0.146 -0.34 -0.03 -0.0211 -0.06 0.36 0.395137305699482 0.814035269336837 0.2384 0.2693 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 L08 mock treatment 0.0 0.0211 0.05 -0.125 -0.116 -0.32 0.036 0.0711373056994819 0.146552286938496 -0.0708 -0.1998 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 L09 compound treatment -0.056 -0.0349 -0.08 0.034 0.0429 0.12 0.0 0.0351373056994819 0.072387511116458 0.0625 0.3886 3188541 PK04_108225 C[C@@H]1ON([C@@H]([C@H]1C(=O)O)c2ccccc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 L10 compound treatment -0.056 -0.0349 -0.08 0.107 0.116 0.32 -0.083 -0.0478626943005181 -0.0986034998065738 0.0796 0.2319 3188542 PK04_108226 CC1=C2[C@@H](CCc3ccccc3)OB(O)C[C@@H]2[C@H]4[C@@H](C1)C(=O)C=CC4=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 L11 compound treatment -0.167 -0.146 -0.34 -0.028 -0.0191 -0.05 0.0 0.0351373056994819 0.072387511116458 -0.1866 -0.5261 3070947 PK04_108227 C[C@@H]1ON([C@@H]([C@H]1C(=O)N2[C@H](Cc3ccccc3)COC2=O)c4ccc(O)cc4)c5ccc(cc5)C(=O)OC(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 L12 compound treatment 0.111 0.132 0.31 0.098 0.107 0.29 -0.067 -0.0318626943005181 -0.0656413772190014 0.3112 0.7192 3188543 PK04_108228 COCC1=C2[C@@H](CCc3ccccc3)OB(O)C[C@@H]2[C@H]4[C@@H](C1)C(=O)C=CC4=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 L13 compound treatment -0.05 -0.0289 -0.07 0.0 0.00894 0.02 0.0 0.0351373056994819 0.072387511116458 0.0168 0.1638 3188544 PK04_108229 C[C@H]1ON([C@H]([C@@H]1C(=O)N2[C@H](COC2=O)c3ccccc3)c4ccc(O)cc4)c5ccc(cc5)C(=O)OC(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 L14 compound treatment -0.235 -0.214 -0.5 -0.548 -0.539 -1.48 -0.429 -0.393862694300518 -0.811409400762827 -1.6141 -0.916 3070948 PK04_108230 OB1C[C@@H]2[C@H]3[C@@H](CC(=C2[C@@H](CCc4ccccc4)O1)COc5ccccc5)C(=O)C=CC3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 L15 mock treatment 0.0 0.0211 0.05 0.071 0.0799 0.22 0.08 0.115137305699482 0.23719812405432 0.2925 0.8941 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 L16 mock treatment 0.0 0.0211 0.05 -0.139 -0.13 -0.36 -0.021 0.0141373056994819 0.0291247252202693 -0.1608 -0.4443 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 L17 compound treatment 0.233 0.254 0.6 -0.17 -0.161 -0.44 0.167 0.202137305699482 0.416429665624245 0.3301 0.3872 3188657 PK04_108231 C[C@@H]1ON([C@@H]([C@H]1C(=O)N2[C@H](Cc3ccccc3)COC2=O)c4ccc(Br)cc4)c5cccc(c5)C(=O)OC(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 L18 compound treatment 0.042 0.0631 0.15 -0.294 -0.285 -0.78 -0.233 -0.197862694300518 -0.407623399065065 -0.6018 -0.6722 3070949 PK04_108232 CCCC[C@H]1OB(O)C[C@@H]2[C@H]3[C@@H](CC(=C12)C)C(=O)C=CC3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 L19 compound treatment 0.037 0.0581 0.14 0.077 0.0859 0.24 -0.056 -0.0208626943005181 -0.0429799179400454 0.1905 0.6895 3188658 PK04_108233 C[C@@H]1ON([C@@H]([C@H]1C(=O)N2[C@H](Cc3ccccc3)COC2=O)c4ccc(Br)cc4)c5ccc(cc5)C(=O)OC(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 L20 compound treatment -0.167 -0.146 -0.34 0.071 0.0799 0.22 -0.28 -0.244862694300518 -0.504449634166059 -0.3626 -0.5591 3070950 PK04_108234 CCCC[C@H]1OB(O)C[C@@H]2[C@H]3[C@@H](CC(=C12)COC)C(=O)C=CC3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 L21 compound treatment -0.053 -0.0319 -0.08 0.259 0.268 0.74 0.0 0.0351373056994819 0.072387511116458 0.4236 0.5696 3188659 PK04_108235 C[C@@H]1ON([C@@H]([C@H]1C(=O)N2[C@H](Cc3ccccc3)COC2=O)c4cccc(NC(=O)OCC5c6ccccc6-c7ccccc57)c4)c8ccc(I)cc8 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 L22 compound treatment -0.15 -0.129 -0.3 0.086 0.0949 0.26 -0.094 -0.0588626943005181 -0.12126495908553 -0.0944 -0.226 3070951 PK04_108236 CCCC[C@H]1OB(O)C[C@@H]2[C@H]3[C@@H](CC(=C12)COc4ccccc4)C(=O)C=CC3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 L23 mock treatment 0.471 0.492 1.16 0.414 0.423 1.16 0.077 0.112137305699482 0.23101772606915 1.4727 0.889 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 L24 mock treatment -0.048 -0.0269 -0.06 -0.1 -0.0911 -0.25 0.182 0.217137305699482 0.447331655550094 0.0773 0.1497 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 M01 compound treatment -0.079 -0.0579 -0.14 0.176 0.185 0.51 -0.12 -0.0848626943005181 -0.174828408290335 0.1138 0.2053 3188660 PK04_108237 COC(=O)[C@H](Cc1ccccc1)N[C@H](/C=C/C2CC2)[C@@H](O)Cc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 M02 compound treatment -0.143 -0.122 -0.29 -0.059 -0.0501 -0.14 -0.069 -0.0338626943005181 -0.0697616425424479 -0.2852 -0.8761 3070952 PK04_108238 CC(C)Cc1ccc(CN2CC[C@@H](N)C2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 M03 compound treatment 0.167 0.188 0.44 -0.196 -0.187 -0.51 -0.256 -0.220862694300518 -0.4550064502847 -0.3039 -0.3722 3188661 PK04_108239 COC(=O)[C@H](Cc1ccccc1)N(CC#C)[C@H](/C=C/C2CC2)[C@@H](O)Cc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 M04 compound treatment 0.212 0.233 0.55 0.267 0.276 0.76 -0.057 -0.0218626943005181 -0.0450400506017686 0.7284 0.7775 3070953 PK04_108240 CC(C)Cc1ccc(CN2CC[C@H](C2)NS(=O)(=O)c3ccccc3)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 M05 compound treatment -0.043 -0.0219 -0.05 0.053 0.0619 0.17 0.321 0.356137305699482 0.733690095529629 0.4921 0.6519 3188662 PK04_108241 COC(=O)[C@H](Cc1ccccc1)N2CC(=C[C@@H]2[C@@H](O)Cc3ccccc3)/C=C/C4CC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 M06 compound treatment 0.412 0.433 1.02 0.625 0.634 1.74 -0.111 -0.0758626943005181 -0.156287214334825 1.5037 0.7429 3070954 PK04_108242 CC(C)Cc1ccc(CN2CC[C@H](C2)NC(=O)c3ccccc3)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 M07 compound treatment 0.0 0.0211 0.05 -0.238 -0.229 -0.63 -0.232 -0.196862694300518 -0.405563266403342 -0.5688 -0.7581 3188663 PK04_108243 COC(=O)[C@H](Cc1ccccc1)N2CC(=C)[C@@H](/C=C/C=C)[C@@H]2[C@@H](O)Cc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 M08 compound treatment -0.262 -0.241 -0.57 -0.033 -0.0241 -0.07 -0.07 -0.0348626943005181 -0.0718217752041712 -0.4068 -0.7075 3188664 PK04_108244 CC(C)Cc1ccc(CN2CC[C@H](C2)NC(=O)Nc3ccccc3)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 M09 mock treatment 0.294 0.315 0.74 0.13 0.139 0.38 0.0 0.0351373056994819 0.072387511116458 0.6902 0.8246 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 M10 mock treatment -0.333 -0.312 -0.73 0.095 0.104 0.29 -0.149 -0.113862694300518 -0.23457225548031 -0.3941 -0.4798 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 M11 compound treatment -0.125 -0.104 -0.24 -0.074 -0.0651 -0.18 -0.273 -0.237862694300518 -0.490028705533996 -0.5272 -0.9153 3070955 PK04_108245 COC(=O)[C@H](Cc1ccccc1)N2CC(C)(OC)O[C@@H](Cc3ccccc3)[C@H]2/C=C/C4CC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 M12 compound treatment 0.105 0.126 0.3 0.1 0.109 0.3 0.316 0.351137305699482 0.723389432221013 0.7618 0.9099 3188665 PK04_108246 CC(C)Oc1ccc(CN2CC[C@H](C2)NS(=O)(=O)c3cc(F)ccc3C)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 M13 mock treatment -0.075 -0.0539 -0.13 0.667 0.676 1.86 0.667 0.702137305699482 1.44649599648588 1.8343 0.778 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 M14 mock treatment 0.115 0.136 0.32 -0.118 -0.109 -0.3 -0.1 -0.0648626943005181 -0.133625755055869 -0.0653 -0.1424 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 M15 compound treatment -0.211 -0.19 -0.45 -0.062 -0.0531 -0.15 0.231 0.266137305699482 0.548278155974534 -0.0255 -0.0353 3188666 PK04_108247 COC(=O)[C@H](Cc1ccccc1)N2CC3=C[C@@H](C4CC4)n5n([C@H]3[C@@H]2[C@@H](O)Cc6ccccc6)c(=O)n(C)c5=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 M16 compound treatment -0.175 -0.154 -0.36 1.533 1.54 3.38 0.097 0.132137305699482 0.272220379303616 1.8996 0.557 3070994 PK04_108248 CC(C)Oc1ccc(CN2CC[C@@H](C2)NS(=O)(=O)c3cc(F)ccc3C)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 M17 compound treatment 0.778 0.799 1.88 -0.091 -0.0821 -0.23 0.148 0.183137305699482 0.377287145051503 1.173 0.6076 3188667 PK04_108249 O[C@@H](Cc1ccccc1)[C@@H](/C=C/C2CC2)N(CC#Cc3ccccc3)Cc4ccccc4Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 M18 compound treatment 0.375 0.396 0.93 -0.081 -0.0721 -0.2 -0.253 -0.217862694300518 -0.44882605229953 0.1646 0.1563 3070995 PK04_108250 Cc1ccc(F)cc1S(=O)(=O)N[C@@H]2CCN(Cc3ccc4OCOc4c3)C2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 M19 compound treatment -0.05 -0.0289 -0.07 0.133 0.142 0.39 -0.095 -0.0598626943005181 -0.123325091747253 0.1147 0.2767 3188668 PK04_108251 CCC#CCN(Cc1ccccc1Br)[C@H](/C=C/c2ccccc2)[C@@H](O)Cc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 M20 compound treatment -0.15 -0.129 -0.3 -0.2 -0.191 -0.52 0.3 0.335137305699482 0.69042730963344 -0.0795 -0.0865 2133134 PK04_108252 CCCCC(=O)N(CCN1CCOCC1)[C@@H]2CC(=C[C@H](Oc3c(I)cc(CO)cc3OC)[C@H]2O)C(=O)NCCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 M21 compound treatment 0.167 0.188 0.44 0.115 0.124 0.34 0.222 0.257137305699482 0.529736962019025 0.758 0.9848 3070996 PK04_108253 O[C@@H](Cc1ccccc1)[C@@H](/C=C/c2ccccc2)N(CC#C)Cc3ccccc3Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 M22 compound treatment -0.318 -0.297 -0.7 -0.042 -0.0331 -0.09 0.053 0.0881373056994819 0.181574542187792 -0.3508 -0.4824 2133147 PK04_108254 COc1cc(CO)cc(I)c1O[C@H]2C=C(C[C@H]([C@@H]2O)N(CCN3CCOCC3)C(=O)C4CCCO4)C(=O)NCCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 M23 compound treatment -0.067 -0.0459 -0.11 0.192 0.201 0.55 -0.4 -0.364862694300518 -0.751665553572852 -0.1775 -0.1891 3070997 PK04_108255 CCCC/C=C/[C@H]([C@@H](O)Cc1ccccc1)N(CC#Cc2ccccc2)Cc3ccccc3Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 M24 compound treatment 0.235 0.256 0.6 0.211 0.22 0.6 0.167 0.202137305699482 0.416429665624245 0.9372 0.987 3188671 PK04_108256 COc1cc(CO)cc(I)c1O[C@H]2C=C(C[C@@H](NCCc3c[nH]c4ccccc34)[C@@H]2O)C(=O)NCCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 N01 compound treatment -0.095 -0.0739 -0.17 0.0 0.00894 0.02 -0.154 -0.118862694300518 -0.244872918788926 -0.2275 -0.7552 3188672 PK04_108257 C[C@@H]1ON([C@@H]([C@H]1C(=O)N2[C@H](Cc3ccccc3)COC2=O)c4ccc(OC(=O)OC(C)(C)C)cc4)c5ccc(I)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 N02 compound treatment 0.433 0.454 1.07 0.059 0.0679 0.19 0.2 0.235137305699482 0.484414043461113 1.0042 0.8455 3070998 PK04_108258 CC1=C([C@H](O)CCc2ccccc2)[C@H](CO)[C@H]3[C@@H](C1)C(=O)N(Cc4ccccc4)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 N03 compound treatment 0.05 0.0711 0.17 -0.158 -0.149 -0.41 0.0 0.0351373056994819 0.072387511116458 -0.0981 -0.2188 3188673 PK04_108259 COC(=O)CCCCCCC(=O)Nc1ccc(NC(=O)CCCC[P+](c2ccccc2)(c3ccccc3)c4ccccc4)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 N04 compound treatment 0.182 0.203 0.48 0.208 0.217 0.6 0.567 0.602137305699482 1.24048273031355 1.3362 0.9172 3070999 PK04_108260 COCC1=C([C@H](O)CCc2ccccc2)[C@H](CO)[C@H]3[C@@H](C1)C(=O)N(Cc4ccccc4)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 N05 compound treatment 0.563 0.584 1.37 -0.033 -0.0241 -0.07 -0.143 -0.107862694300518 -0.22221145950997 0.6269 0.4499 3188674 PK04_108261 CC(C)[C@H]1COC(=O)N1C(=O)[C@@H]2[C@@H](C)ON([C@@H]2c3ccccc3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 N06 compound treatment -0.25 -0.229 -0.54 0.292 0.301 0.83 -0.368 -0.332862694300518 -0.685741308397707 -0.2294 -0.1909 3071000 PK04_108262 OC[C@@H]1[C@H]2[C@@H](CC(=C1[C@H](O)CCc3ccccc3)COc4ccccc4)C(=O)N(Cc5ccccc5)C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 N07 compound treatment -0.235 -0.214 -0.5 0.042 0.0509 0.14 -0.12 -0.0848626943005181 -0.174828408290335 -0.3106 -0.564 3188675 PK04_108263 CC(C)[C@@H](CO)NC(=O)[C@@H]1[C@@H](C)ON([C@@H]1c2ccccc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 N08 compound treatment -0.067 -0.0459 -0.11 -0.185 -0.176 -0.48 -0.121 -0.0858626943005181 -0.176888540952058 -0.4437 -0.8432 3188676 PK04_108264 CCCC[C@@H](O)C1=C(C)C[C@@H]2[C@H]([C@H]1CO)C(=O)N(Cc3ccccc3)C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 N09 mock treatment 0.0 0.0211 0.05 0.739 0.748 2.06 -0.265 -0.229862694300518 -0.47354764424021 0.9418 0.4464 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 N10 mock treatment -0.263 -0.242 -0.57 -0.048 -0.0391 -0.11 -0.278 -0.242862694300518 -0.500329368842612 -0.6793 -0.8877 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 N11 compound treatment 0.211 0.232 0.55 -0.074 -0.0651 -0.18 0.278 0.313137305699482 0.645104391075528 0.5845 0.6766 3071001 PK04_108265 COC(=O)[C@@H]1N[C@H]2[C@@H](COc3ccccc23)[C@@H]1C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 N12 compound treatment 0.333 0.354 0.83 -0.354 -0.345 -0.95 -0.077 -0.0418626943005181 -0.0862427038362341 -0.1162 -0.0919 3188677 PK04_108266 CCCC[C@@H](O)C1=C(COC)C[C@@H]2[C@H]([C@H]1CO)C(=O)N(Cc3ccccc3)C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 N13 mock treatment 0.038 0.0591 0.14 0.2 0.209 0.57 -0.171 -0.135862694300518 -0.279895174038222 0.2502 0.3827 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 N14 mock treatment -0.08 -0.0589 -0.14 0.059 0.0679 0.19 -0.118 -0.0828626943005181 -0.170708142966888 -0.0707 -0.2453 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 N15 compound treatment -0.087 -0.0659 -0.15 -0.222 -0.213 -0.59 -0.16 -0.124862694300518 -0.257233714759266 -0.576 -0.8754 3071002 PK04_108267 OCC1CC(=NO1)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 N16 compound treatment 0.217 0.238 0.56 0.16 0.169 0.46 0.143 0.178137305699482 0.366986481742886 0.8033 0.9858 3188788 PK04_108268 CCCC[C@@H](O)C1=C(COc2ccccc2)C[C@@H]3[C@H]([C@H]1CO)C(=O)N(Cc4ccccc4)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 N17 compound treatment -0.1 -0.0789 -0.19 -0.138 -0.129 -0.35 0.048 0.0831373056994819 0.171273878879175 -0.213 -0.4892 3071004 PK04_108269 O[C@H](C=C)[C@H]1CC(=NO1)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 N18 compound treatment 0.0 0.0211 0.05 0.154 0.163 0.45 -0.036 -8.62694300518101E-4 -0.00177726470557985 0.2861 0.6352 3071005 PK04_108270 CN1C(=O)[C@@H]2CC(=C([C@H](O)CCc3ccccc3)[C@H](CO)[C@@H]2C1=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 N19 compound treatment 0.308 0.329 0.77 -0.08 -0.0711 -0.2 -0.043 -0.0078626943005181 -0.0161981933376428 0.3249 0.4069 3414065 PK04_108271 O[C@@H]([C@H]1CC(=NO1)c2ccccc2)[C@@H]3CC(=NO3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 N20 compound treatment 0.231 0.252 0.59 0.107 0.116 0.32 -0.167 -0.131862694300518 -0.271654643391329 0.3695 0.509 3188790 PK04_108272 COCC1=C([C@H](O)CCc2ccccc2)[C@H](CO)[C@H]3[C@@H](C1)C(=O)N(C)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 N21 compound treatment 0.059 0.0801 0.19 -0.12 -0.111 -0.31 -0.087 -0.0518626943005181 -0.106844030453467 -0.1291 -0.3448 3071008 PK04_108273 CC[C@H](C)C(=O)O[C@H]1CC[C@@]2(C)C(CCC3=C2CC[C@]4(C)[C@H](CC[C@@]34C)[C@H](C)CCCC(C)C)C1(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 N22 compound treatment -0.056 -0.0349 -0.08 -0.125 -0.116 -0.32 0.294 0.329137305699482 0.678066513663101 0.16 0.2122 3188791 PK04_108274 CN1C(=O)[C@@H]2CC(=C([C@H](O)CCc3ccccc3)[C@H](CO)[C@@H]2C1=O)COc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 N23 compound treatment -0.056 -0.0349 -0.08 0.043 0.0519 0.14 0.235 0.270137305699482 0.556518686621428 0.3563 0.614 3188792 PK04_108275 CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]4(C)CC[C@H](OC(=O)CCl)C(C)(C)C4CC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 N24 compound treatment -0.15 -0.129 -0.3 -0.065 -0.0561 -0.15 -0.167 -0.131862694300518 -0.271654643391329 -0.4208 -0.9668 3188793 PK04_108276 CCCC[C@@H](O)C1=C(C)C[C@@H]2[C@H]([C@H]1CO)C(=O)N(C)C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 O01 compound treatment -0.219 -0.198 -0.47 -0.087 -0.0781 -0.21 0.045 0.0801373056994819 0.165093480894005 -0.2973 -0.5521 3071055 PK04_108277 CCC#CCN(Cc1ccccc1Br)[C@H](/C=C/C2CC2)[C@@H](O)Cc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 O02 compound treatment 0.286 0.307 0.72 0.182 0.191 0.52 -0.045 -0.0098626943005181 -0.0203184586610893 0.7083 0.7931 2129060 PK04_108278 COc1cc(CO)cc(I)c1O[C@H]2C=C(C[C@@H](NCC3CCCCC3)[C@@H]2O)C(=O)NCCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 O03 compound treatment -0.042 -0.0209 -0.05 -0.045 -0.0361 -0.1 0.32 0.355137305699482 0.731629962867906 0.3368 0.4552 3188794 PK04_108279 O[C@@H](Cc1ccccc1)[C@H](NCc2cccc(Cl)c2)/C=C/C3CC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 O04 compound treatment 0.56 0.581 1.37 0.333 0.342 0.94 0.1 0.135137305699482 0.278400777288785 1.4925 0.8873 2129057 PK04_108280 COc1cc(CO)cc(I)c1O[C@H]2C=C(C[C@@H](NC[C@@H]3CCCO3)[C@@H]2O)C(=O)NCCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 O05 compound treatment -0.054 -0.0329 -0.08 0.096 0.105 0.29 -0.023 0.0121373056994819 0.0250044598968227 0.1363 0.4548 3188796 PK04_108281 O[C@@H](Cc1ccccc1)[C@@H](/C=C/C2CC2)N(CC#Cc3ccccc3)Cc4cccc(Cl)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 O06 compound treatment -0.115 -0.0939 -0.22 -0.033 -0.0241 -0.07 -0.207 -0.171862694300518 -0.35405994986026 -0.3701 -0.876 2129061 PK04_108282 COc1cc(CO)cc(I)c1O[C@H]2C=C(C[C@@H](NC3CCCCCC3)[C@@H]2O)C(=O)NCCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 O07 compound treatment 0.412 0.433 1.02 0.407 0.416 1.14 -0.105 -0.0698626943005181 -0.143926418364486 1.165 0.7575 3071060 PK04_108283 O[C@@H](Cc1ccccc1)[C@H](NCc2ccccc2Br)/C=C/c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 O08 compound treatment 0.067 0.0881 0.21 0.185 0.194 0.53 0.063 0.0981373056994819 0.202175868805024 0.5441 0.8971 2129067 PK04_108284 COc1cc(CO)cc(I)c1O[C@H]2C=C(C[C@@H](NCc3ccccc3F)[C@@H]2O)C(=O)NCCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 O09 compound treatment 0.063 0.0841 0.2 0.154 0.163 0.45 0.15 0.185137305699482 0.381407410374949 0.5929 0.9555 3188797 PK04_108285 O[C@@H](Cc1ccccc1)[C@H]2C3C=CCCC=C3CN2Cc4cccc(Cl)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 O10 compound treatment 0.0 0.0211 0.05 0.321 0.33 0.91 0.0 0.0351373056994819 0.072387511116458 0.5939 0.652 2129068 PK04_108286 COc1cc(CO)cc(I)c1O[C@H]2C=C(C[C@@H](NCc3ccc(F)cc3)[C@@H]2O)C(=O)NCCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 O11 mock treatment 0.063 0.0841 0.2 -0.214 -0.205 -0.56 0.0 0.0351373056994819 0.072387511116458 -0.1693 -0.2814 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 O12 mock treatment -0.081 -0.0599 -0.14 -0.083 -0.0741 -0.2 -0.238 -0.202862694300518 -0.417924062373681 -0.4401 -0.9061 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 O13 compound treatment -0.148 -0.127 -0.3 0.105 0.114 0.31 -0.083 -0.0478626943005181 -0.0986034998065738 -0.0485 -0.1093 3188798 PK04_108287 COC1(C)CN(Cc2ccccc2Br)[C@H](/C=C/c3ccccc3)[C@H](Cc4ccccc4)O1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 O14 compound treatment 0.524 0.545 1.28 0.115 0.124 0.34 0.043 0.0781373056994819 0.160973215570559 1.0299 0.7706 3071064 PK04_108288 CCCC(=O)N(CCc1c[nH]c2ccccc12)[C@@H]3CC(=C[C@H](Oc4c(I)cc(CO)cc4OC)[C@H]3O)C(=O)NCCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 O15 compound treatment 0.087 0.108 0.25 0.174 0.183 0.5 0.241 0.276137305699482 0.568879482591767 0.7655 0.9561 3188799 PK04_108289 CN1C(=O)C2C3[C@H]([C@@H](O)Cc4ccccc4)N(Cc5cccc(Cl)c5)CC3=CC(C6CC6)C2C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 O16 compound treatment -0.133 -0.112 -0.26 0.138 0.147 0.4 0.04 0.0751373056994819 0.154792817585389 0.1705 0.3369 2133032 PK04_108290 COc1cc(CO)cc(I)c1O[C@H]2C=C(C[C@H]([C@@H]2O)N(CC3CCCCC3)C(=O)c4ccc(cc4)C(F)(F)F)C(=O)NCCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 O17 compound treatment 0.231 0.252 0.59 0.474 0.483 1.33 0.322 0.357137305699482 0.735750228191352 1.5334 0.9412 3071066 PK04_108291 O[C@@H](Cc1ccccc1)[C@H](N(CC#C)CC2=CCCCC2)c3ccccc3Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 O18 compound treatment 0.387 0.408 0.96 -0.148 -0.139 -0.38 -0.153 -0.117862694300518 -0.242812786127203 0.1935 0.1823 2133035 PK04_108292 COc1cc(CO)cc(I)c1O[C@H]2C=C(C[C@H]([C@@H]2O)N(CC3CCCCC3)C(=O)c4cc5ccccc5oc4=O)C(=O)NCCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 O19 compound treatment 0.167 0.188 0.44 0.038 0.0469 0.13 0.2 0.235137305699482 0.484414043461113 0.6096 0.9117 3071068 PK04_108293 O=C(Cc1ccccc1)[C@H]2C3C=CCCC(=C3CN2Cc4ccccc4)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 O20 compound treatment 0.133 0.154 0.36 1.704 1.71 3.53 -0.172 -0.136862694300518 -0.281955306699945 2.0835 0.5856 2133267 PK04_108294 COc1cc(CO)cc(I)c1O[C@H]2C=C(C[C@H]([C@@H]2O)N(Cc3ccc(F)cc3)C(=O)C4CCCO4)C(=O)NCCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 O21 compound treatment 0.176 0.197 0.46 0.0 0.00894 0.02 0.0 0.0351373056994819 0.072387511116458 0.3237 0.6888 3071112 PK04_108295 O[C@@H](Cc1ccccc1)[C@H]2C3C=CCCC(=C3CN2Cc4cccc(Cl)c4)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 O22 compound treatment -0.062 -0.0409 -0.1 0.308 0.317 0.87 0.158 0.193137305699482 0.397888471668735 0.677 0.7035 2133153 PK04_108296 COc1cc(CO)cc(I)c1O[C@H]2C=C(C[C@H]([C@@H]2O)N(CCN3CCOCC3)C(=O)C4CCOC4)C(=O)NCCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 O23 compound treatment -0.062 -0.0409 -0.1 0.278 0.287 0.79 0.37 0.405137305699482 0.83463659595407 0.8816 0.7651 3188804 PK04_108297 Clc1cccc(CN2CC3=CCCC=CC3[C@@H]2[C@H](Cc4ccccc4)OC(=O)C=C)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 O24 compound treatment -0.047 -0.0259 -0.06 0.118 0.127 0.35 0.045 0.0801373056994819 0.165093480894005 0.2615 0.6695 2132929 PK04_108298 CC/C=C/C(=O)N(C[C@@H]1CCCO1)[C@@H]2CC(=C[C@H](Oc3c(I)cc(CO)cc3OC)[C@H]2O)C(=O)NCCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 P01 compound treatment 0.19 0.211 0.5 0.043 0.0519 0.14 0.261 0.296137305699482 0.610082135826233 0.7214 0.9023 3188805 PK04_108299 CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]4(C)CC[C@H](OC(=O)C(C)(C)C)C(C)(C)C4CC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 P02 compound treatment -0.115 -0.0939 -0.22 -0.5 -0.491 -1.35 -0.333 -0.297862694300518 -0.613636665237392 -1.2608 -0.8413 3071118 PK04_108300 CCCC[C@@H](O)C1=C(COC)C[C@@H]2[C@H]([C@H]1CO)C(=O)N(C)C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 P03 compound treatment 0.37 0.391 0.92 -0.286 -0.277 -0.76 -0.185 -0.149862694300518 -0.308737031302348 -0.0866 -0.0702 3188806 PK04_108301 CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]4(C)CC[C@H](OC(=O)c5ccccc5)C(C)(C)C4CC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 P04 compound treatment 0.52 0.541 1.27 -0.071 -0.0621 -0.17 -0.478 -0.442862694300518 -0.912355901187267 0.1097 0.0697 3071120 PK04_108302 CCCC[C@@H](O)C1=C(COc2ccccc2)C[C@@H]3[C@H]([C@H]1CO)C(=O)N(C)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 P05 compound treatment -0.179 -0.158 -0.37 -0.333 -0.324 -0.89 -0.05 -0.0148626943005181 -0.0306191219697057 -0.7462 -0.7731 3188807 PK04_108303 COc1ccc(cc1)C(=O)O[C@H]2CC[C@@]3(C)C(CCC4=C3CC[C@]5(C)[C@H](CC[C@@]45C)[C@H](C)CCCC(C)C)C2(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 P06 compound treatment 0.357 0.378 0.89 0.29 0.299 0.82 0.158 0.193137305699482 0.397888471668735 1.2175 0.9553 3188808 PK04_108304 CC1=C([C@H](O)CCc2ccccc2)[C@H](CO)n3n(C1)c(=O)n(c4ccccc4)c3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 P07 compound treatment 0.25 0.271 0.64 0.222 0.231 0.63 -0.065 -0.0298626943005181 -0.0615211118955548 0.6991 0.7752 3071124 PK04_108305 COc1cccc(c1)C(=O)O[C@H]2CC[C@@]3(C)C(CCC4=C3CC[C@]5(C)[C@H](CC[C@@]45C)[C@H](C)CCCC(C)C)C2(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 P08 compound treatment -0.037 -0.0159 -0.04 0.143 0.152 0.42 -0.185 -0.149862694300518 -0.308737031302348 0.0412 0.0792 3188923 PK04_108306 COCC1=C([C@H](O)CCc2ccccc2)[C@H](CO)n3n(C1)c(=O)n(c4ccccc4)c3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 P09 compound treatment 0.048 0.0691 0.16 0.094 0.103 0.28 -0.367 -0.331862694300518 -0.683681175735984 -0.1375 -0.1816 3188924 PK04_108307 CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]4(C)CC[C@H](OC(=O)c5ccc(Br)cc5)C(C)(C)C4CC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 P10 compound treatment -0.053 -0.0319 -0.08 -0.094 -0.0851 -0.23 -0.148 -0.112862694300518 -0.232512122818587 -0.3125 -0.9242 3071127 PK04_108308 OC[C@H]1C(=C(COc2ccccc2)Cn3n1c(=O)n(c4ccccc4)c3=O)[C@H](O)CCc5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 P11 mock treatment -0.118 -0.0969 -0.23 0.31 0.319 0.88 -0.111 -0.0758626943005181 -0.156287214334825 0.2842 0.3092 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 P12 mock treatment -0.111 -0.0899 -0.21 -0.107 -0.0981 -0.27 0.788 0.823137305699482 1.6957720485544 0.7014 0.4054 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 P13 compound treatment 0.143 0.164 0.39 0.045 0.0539 0.15 0.417 0.452137305699482 0.931462831055063 0.8463 0.8304 3188925 PK04_108309 CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]4(C)CC[C@H](OC(=O)c5ccc(N)cc5)C(C)(C)C4CC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 P14 compound treatment -0.296 -0.275 -0.65 -0.333 -0.324 -0.89 -0.277 -0.241862694300518 -0.498269236180889 -1.1751 -0.9728 3071425 PK04_108310 CCCC[C@@H](O)C1=C(C)Cn2n([C@H]1CO)c(=O)n(c3ccccc3)c2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 P15 compound treatment 0.174 0.195 0.46 -0.161 -0.152 -0.42 -0.094 -0.0588626943005181 -0.12126495908553 -0.0462 -0.0731 3188926 PK04_108311 CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]4(C)CC[C@H](OC(=O)c5ccc(nc5)C(F)(F)F)C(C)(C)C4CC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 P16 compound treatment -0.042 -0.0209 -0.05 0.05 0.0589 0.16 -0.306 -0.270862694300518 -0.558013083370864 -0.257 -0.4408 3215868 PK04_108312 CCCC[C@@H](O)C1=C(COC)Cn2n([C@H]1CO)c(=O)n(c3ccccc3)c2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 P17 compound treatment 0.033 0.0541 0.13 0.273 0.282 0.77 -0.231 -0.195862694300518 -0.403503133741618 0.2878 0.3261 3188927 PK04_108313 COC(=O)C[C@H]1O[C@@]2([C@@H](C)[C@@H]1[Si](C)(C)F)C(=O)N(C)c3ccccc32 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 P18 compound treatment -0.033 -0.0119 -0.03 -0.026 -0.0171 -0.05 0.838 0.873137305699482 1.79877868164056 0.9953 0.5531 3215866 PK04_108314 CCCC[C@@H](O)C1=C(COc2ccccc2)Cn3n([C@H]1CO)c(=O)n(c4ccccc4)c3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 P19 compound treatment 0.065 0.0861 0.2 -0.097 -0.0881 -0.24 0.143 0.178137305699482 0.366986481742886 0.1892 0.3908 3071435 PK04_108315 COC(=O)C[C@H]1O[C@@]2(C[C@@H]1[Si](C)(C)C)C(=O)N(C)c3ccccc32 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 P20 compound treatment -0.154 -0.133 -0.31 0.0 0.00894 0.02 -0.364 -0.328862694300518 -0.677500777750814 -0.5574 -0.7467 3071437 PK04_108316 OB1OC(CCc2ccccc2)CC=C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 P21 compound treatment -0.12 -0.0989 -0.23 0.343 0.352 0.97 0.458 0.493137305699482 1.01592827018572 1.0106 0.7108 3188929 PK04_108317 COC(=O)C/C=C/C[C@]1(O)C(=O)N(C)c2ccccc21 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 P22 compound treatment -0.4 -0.379 -0.89 -0.026 -0.0171 -0.05 -0.5 -0.464862694300518 -0.957678819745179 -1.0946 -0.8361 3071483 PK04_108318 COC(=O)c1ccc(OC)c(/C=C\CC(OC(=O)c2ccncc2)c3ccccc3)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 P23 compound treatment -0.263 -0.242 -0.57 0.303 0.312 0.86 -0.433 -0.397862694300518 -0.81964993140972 -0.3069 -0.2333 3188930 PK04_108319 COc1ccc(cc1)[Si](C)(C)[C@H](CCn2cc(CCO[Si](C(C)C)(C(C)C)C(C)C)nn2)/C=C/C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2108 P24 compound treatment 0.0 0.0211 0.05 -0.214 -0.205 -0.56 -0.071 -0.0358626943005181 -0.0738819078658945 -0.3393 -0.5948 3071486 PK04_108320 CC(=O)OC(C/C=C\B1OC(C)(C)C(C)(C)O1)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 A01 compound treatment 0.032 0.0531 0.12 -0.194 -0.185 -0.51 -0.113 -0.0778626943005181 -0.160407479658272 -0.314 -0.5735 3131442 CMLD2_000001 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCC2CC(CC3(CCCC(COC(=O)NCc4ccccc4)O3)O2)OC(=O)NCc5cccc6ccccc56 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 A02 compound treatment 0.12 0.141 0.33 -0.056 -0.0471 -0.13 -0.22 -0.184862694300518 -0.380841674462662 -0.1029 -0.1972 3131443 CMLD2_000002 CCOC(=O)[C@H](CC(C)C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCC3CCCCC3)O2)O1)OC(=O)NCc4cccc5ccccc45 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 A03 compound treatment -0.353 -0.332 -0.78 0.0 0.00894 0.02 -0.169 -0.133862694300518 -0.275774908714775 -0.5958 -0.7192 3010137 CMLD2_000003 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCC2CC(CC3(CCCC(COC(=O)NCCOC)O3)O2)OC(=O)NCc4ccc5OCOc5c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 A04 compound treatment -0.307 -0.286 -0.67 0.44 0.449 1.23 1.031 1.06613730569948 2.16420073325383 1.5734 0.6098 3131444 CMLD2_000004 COC(=O)[C@H](C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCC(c3ccccc3)c4ccccc4)O2)O1)OC(=O)NCc5ccc6OCOc6c5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 A05 compound treatment -0.167 -0.146 -0.34 -0.077 -0.0681 -0.19 -0.062 -0.0268626943005181 -0.055340713910385 -0.3381 -0.8564 3131445 CMLD2_000005 CCOC(=O)[C@H](CC(C)C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCc3ccccc3)O2)O1)OC(=O)NCCc4ccc(F)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 A06 compound treatment -0.161 -0.14 -0.33 -0.5 -0.491 -1.35 -0.265 -0.229862694300518 -0.47354764424021 -1.2424 -0.8467 3010139 CMLD2_000006 COC(=O)[C@H](C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCC3CCCCC3)O2)O1)OC(=O)NCCc4ccc(F)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 A07 compound treatment 0.0 0.0211 0.05 -0.355 -0.346 -0.95 -0.125 -0.0898626943005181 -0.185129071598951 -0.6272 -0.6466 3131446 CMLD2_000007 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCC2CC(CC3(CCCC(COC(=O)NCc4cccc(c4)C(F)(F)F)O3)O2)OC(=O)NCc5ccc6OCOc6c5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 A08 compound treatment -0.286 -0.265 -0.62 -0.04 -0.0311 -0.09 -0.152 -0.116862694300518 -0.24075265346548 -0.548 -0.8138 3010141 CMLD2_000008 COCn1c2ccccc2c3nnc(nc13)C(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 A09 compound treatment 0.353 0.374 0.88 0.125 0.134 0.37 0.038 0.0731373056994819 0.150672552261942 0.8076 0.8362 3010141 CMLD2_000009 COCn1c2ccccc2c3nnc(nc13)C(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 A10 compound treatment -0.038 -0.0169 -0.04 -0.167 -0.158 -0.43 -0.19 -0.154862694300518 -0.319037694610964 -0.4579 -0.8474 3010142 CMLD2_000010 CC(C)[C@H](O)C1=CCCCC1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 A11 compound treatment 0.143 0.164 0.39 -0.172 -0.163 -0.45 -0.468 -0.432862694300518 -0.891754574570035 -0.5506 -0.5146 3131447 CMLD2_000011 O=C(OCc1ccccc1)C(C2CCCC(=O)C2)C(=O)OCc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 A12 compound treatment 0.148 0.169 0.4 0.053 0.0619 0.17 0.053 0.0881373056994819 0.181574542187792 0.4328 0.9223 3010143 CMLD2_000012 COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 A13 mock treatment 0.379 0.4 0.94 -0.246 -0.237 -0.65 -0.167 -0.131862694300518 -0.271654643391329 0.0105 0.009 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 A14 mock treatment -0.25 -0.229 -0.54 0.133 0.142 0.39 0.226 0.261137305699482 0.537977492665918 0.2249 0.263 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 A15 compound treatment -0.029 -0.00788 -0.02 0.063 0.0719 0.2 -0.133 -0.0978626943005181 -0.201610132892737 -0.013 -0.0459 3131448 CMLD2_000013 CC(C)[C@H](NC(=O)OC(C)(C)C)[C@@H](O)CC(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 A16 compound treatment -0.489 -0.468 -1.1 0.037 0.0459 0.13 -0.125 -0.0898626943005181 -0.185129071598951 -0.6695 -0.596 3131449 CMLD2_000014 COc1cccc(c1)[C@@H]2Oc3ccc(OC)cc3C(=O)[C@H]2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 A17 compound treatment 0.4 0.421 0.99 0.25 0.259 0.71 -0.19 -0.154862694300518 -0.319037694610964 0.7986 0.6334 3010159 CMLD2_000015 COC(=O)[C@@H]1CCCN1C(=O)[C@@H](C)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 A18 mock treatment -0.351 -0.33 -0.78 0.364 0.373 1.02 -0.146 -0.110862694300518 -0.22839185749514 0.0117 0.009 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 A19 compound treatment -0.062 -0.0409 -0.1 -0.385 -0.376 -1.03 -0.146 -0.110862694300518 -0.22839185749514 -0.784 -0.7378 3131450 CMLD2_000016 COc1ccc(O[C@@H]2[C@H](O)CO[C@@H]2/C=C/c3ccccc3)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 A20 compound treatment -0.158 -0.137 -0.32 0.0 0.00894 0.02 0.682 0.717137305699482 1.47739798641173 0.6813 0.4505 3010162 CMLD2_000017 COC(=O)[C@@H]1CC[C@H](C)[C@H](N1C[C@@H](O)CN=[N+]=[N-])c2ccc(Br)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 A21 compound treatment -0.182 -0.161 -0.38 0.0 0.00894 0.02 -0.04 -0.0048626943005181 -0.010017795352473 -0.2101 -0.5538 3131451 CMLD2_000018 COc1ccc(OC[C@H]2Cc3c(nc4CCN(CCOc5ccccc5)Cc4c3CO2)c6ccccc6)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 A22 compound treatment -0.042 -0.0209 -0.05 -0.12 -0.111 -0.31 -0.048 -0.0128626943005181 -0.0264988566462592 -0.2198 -0.7087 3131452 CMLD2_000019 COC(=O)C1=C(C(=O)OC)[C@]23O[C@]1(C(=O)OC)C(=O)N3[C@@H](C(=C(C)N2Cc4ccccc4)C(=O)OC)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 A23 compound treatment 0.0 0.0211 0.05 -0.032 -0.0231 -0.06 0.156 0.191137305699482 0.393768206345289 0.2194 0.546 3010166 CMLD2_000020 COc1cccc(c1)[C@H]2N[C@@H](CC[C@@H]2C)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 A24 compound treatment 0.091 0.112 0.26 0.15 0.159 0.44 0.053 0.0881373056994819 0.181574542187792 0.5093 0.9404 3010168 CMLD2_000021 CCN1C(=C([C@H](N2C(=O)[C@@](O)([C@H](C(=C12)C(=O)C)c3ccccc3)C(=O)OC)c4ccccc4)C(=O)OC)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 B01 compound treatment 0.136 0.157 0.37 -0.125 -0.116 -0.32 -0.136 -0.100862694300518 -0.207790530877907 -0.0907 -0.1709 3131453 CMLD2_000022 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCC2CC(CC3(CCCC(COC(=O)NCCOc4ccccc4)O3)O2)OC(=O)NCc5cccc6ccccc56 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 B02 compound treatment -0.174 -0.153 -0.36 0.188 0.197 0.54 -0.147 -0.111862694300518 -0.230451990156863 -0.0283 -0.041 3131569 CMLD2_000023 CCOC(=O)[C@H](CC(C)C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCCCN3CCCC3=O)O2)O1)OC(=O)NCc4cccc5ccccc45 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 B03 compound treatment 0.364 0.385 0.91 0.118 0.127 0.35 -0.183 -0.147862694300518 -0.304616765978901 0.5486 0.5392 3131570 CMLD2_000024 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCC2CC(CC3(CCCC(COC(=O)NCCC(C)C)O3)O2)OC(=O)NCc4ccc5OCOc5c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 B04 compound treatment 0.042 0.0631 0.15 0.241 0.25 0.69 0.0 0.0351373056994819 0.072387511116458 0.524 0.7419 3010172 CMLD2_000025 COC(=O)[C@H](C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCCc3ccc(Cl)cc3)O2)O1)OC(=O)NCc4ccc5OCOc5c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 B05 compound treatment -0.235 -0.214 -0.5 0.115 0.124 0.34 -0.045 -0.0098626943005181 -0.0203184586610893 -0.1056 -0.1737 3131571 CMLD2_000026 CCOC(=O)[C@H](CC(C)C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCCOc3ccccc3)O2)O1)OC(=O)NCCc4ccc(F)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 B06 compound treatment -0.071 -0.0499 -0.12 -0.087 -0.0781 -0.21 0.211 0.246137305699482 0.507075502740069 0.1012 0.1797 3010200 CMLD2_000027 COC(=O)[C@H](C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCCCN3CCCC3=O)O2)O1)OC(=O)NCCc4ccc(F)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 B07 compound treatment 0.231 0.252 0.59 -0.333 -0.324 -0.89 0.227 0.262137305699482 0.540037625327641 0.1401 0.1169 3131572 CMLD2_000028 CCOC(=O)[C@H](CC(C)C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCc3cccc(c3)C(F)(F)F)O2)O1)OC(=O)NCc4ccc5OCOc5c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 B08 compound treatment 0.286 0.307 0.72 0.481 0.49 1.35 0.125 0.160137305699482 0.329904093831867 1.3848 0.886 3010203 CMLD2_000029 Cc1cc2N(CC(O)CN3CCCc4nc(ccc34)c5ccc(Br)cc5)CCCc2nc1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 B09 compound treatment 0.0 0.0211 0.05 -0.192 -0.183 -0.5 -0.158 -0.122862694300518 -0.253113449435819 -0.4079 -0.7215 3010205 CMLD2_000030 COC(=O)NC/C=C\c1nc(CC/C=C\C(=O)OC)co1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 B10 compound treatment -0.187 -0.166 -0.39 -0.207 -0.198 -0.54 0.059 0.0941373056994819 0.193935338158131 -0.4275 -0.6132 3131573 CMLD2_000031 Cc1cc2C(=O)[C@@H]3O[C@@H]3[C@H](O)c2c(=O)o1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 B11 compound treatment 0.0 0.0211 0.05 0.043 0.0519 0.14 0.056 0.0911373056994819 0.187754940172961 0.2195 0.9106 3010207 CMLD2_000032 CC1(C)OCC(CO1)C(O)C2=CCCCC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 B12 compound treatment 0.15 0.171 0.4 0.03 0.0389 0.11 -0.043 -0.0078626943005181 -0.0161981933376428 0.2848 0.6833 3131574 CMLD2_000033 COC(=O)[C@H](C)NC(=O)[C@@H](C)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 B13 mock treatment -0.087 -0.0659 -0.15 0.0 0.00894 0.02 -0.26 -0.224862694300518 -0.463246980931593 -0.3427 -0.7008 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 B14 mock treatment 0.526 0.547 1.29 0.133 0.142 0.39 -0.167 -0.131862694300518 -0.271654643391329 0.8114 0.5914 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 B15 compound treatment -0.053 -0.0319 -0.08 0.0 0.00894 0.02 -0.448 -0.412862694300518 -0.850551921335569 -0.5202 -0.609 3010209 CMLD2_000034 CC(C)[C@H](NC(=O)OC(C)(C)C)[C@@H](O)CC(=O)OC(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 B16 compound treatment -0.242 -0.221 -0.52 -0.028 -0.0191 -0.05 -0.208 -0.172862694300518 -0.356120082521983 -0.5358 -0.8477 2082484 CMLD2_000035 COC(=O)C(C1CCCC(=O)C1)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 B17 compound treatment 0.115 0.136 0.32 -0.111 -0.102 -0.28 0.136 0.171137305699482 0.352565553110823 0.2265 0.4099 3131575 CMLD2_000036 COC(=O)[C@H](CCSC)NC(=O)C/C=C/[C@@H](C)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 B18 mock treatment -0.071 -0.0499 -0.12 -0.038 -0.0291 -0.08 0.053 0.0881373056994819 0.181574542187792 -0.009 -0.0391 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 B19 compound treatment 0.0 0.0211 0.05 -0.08 -0.0711 -0.2 0.0 0.0351373056994819 0.072387511116458 -0.0423 -0.1974 3010212 CMLD2_000037 CO[C@@H]1[C@H](O)CO[C@H]1/C=C/c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 B20 compound treatment 0.429 0.45 1.06 0.083 0.0919 0.25 -0.282 -0.246862694300518 -0.508569899489505 0.4636 0.3858 3131576 CMLD2_000038 COC(=O)[C@@H]1CC[C@H](C)[C@H](N1C[C@H](O)CN=[N+]=[N-])c2ccc(Br)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 B21 compound treatment -0.062 -0.0409 -0.1 -0.057 -0.0481 -0.13 0.0 0.0351373056994819 0.072387511116458 -0.09 -0.5035 3010215 CMLD2_000039 CC(C)CN1CCc2nc(c3ccccc3)c4C[C@H](C)OCc4c2C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 B22 compound treatment 0.059 0.0801 0.19 -0.08 -0.0711 -0.2 0.059 0.0941373056994819 0.193935338158131 0.1081 0.324 3131577 CMLD2_000040 COC(=O)C1=C(C)N(Cc2ccccc2)[C@]3(O[C@]4([C@@H]5[C@H]3C(=O)N(C)C5=O)C(=O)OC)N([C@@H]1c6ccccc6)C4=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 B23 compound treatment -0.067 -0.0459 -0.11 -0.118 -0.109 -0.3 0.158 0.193137305699482 0.397888471668735 -0.0056 -0.011 3010186 CMLD2_000041 COc1ccc(cc1)c2ccccc2[C@@H]3N[C@@H](CC[C@H]3C)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 B24 compound treatment 0.0 0.0211 0.05 -0.3 -0.291 -0.8 -0.053 -0.0178626943005181 -0.0367995199548755 -0.4543 -0.5664 3131578 CMLD2_000042 CCN1C(=C([C@H](N2C(=O)[C@]3(O[C@]21[C@H]4[C@@H]3CCOC4=O)C(=O)CC)c5ccccc5)C(=O)OC)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 C01 compound treatment 0.429 0.45 1.06 0.0 0.00894 0.02 -0.04 -0.0048626943005181 -0.010017795352473 0.6198 0.5851 3131579 CMLD2_000043 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCC2CC(CC3(CCCC(COC(=O)NCC(c4ccccc4)c5ccccc5)O3)O2)OC(=O)NCc6cccc7ccccc67 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 C02 compound treatment 0.091 0.112 0.26 0.241 0.25 0.69 0.0 0.0351373056994819 0.072387511116458 0.5906 0.7989 3010248 CMLD2_000044 COC(=O)[C@H](C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCc3ccccc3)O2)O1)OC(=O)NCc4cccc5ccccc45 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 C03 compound treatment 0.55 0.571 1.34 -0.107 -0.0981 -0.27 0.152 0.187137305699482 0.385527675698396 0.8427 0.592 3131580 CMLD2_000045 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCC2CC(CC3(CCCC(COC(=O)NCC4CCCCC4)O3)O2)OC(=O)NCc5ccc6OCOc6c5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 C04 compound treatment -0.08 -0.0589 -0.14 -0.205 -0.196 -0.54 0.481 0.516137305699482 1.06331132140535 0.2229 0.1858 3131581 CMLD2_000046 COCCNC(=O)OCC1CCCC2(CC(CC(CCC(=O)N[C@@H](C)C(=O)OC)O2)OC(=O)NCc3ccc4OCOc4c3)O1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 C05 compound treatment -0.04 -0.0189 -0.04 0.225 0.234 0.64 -0.172 -0.136862694300518 -0.281955306699945 0.1827 0.2598 3131582 CMLD2_000047 CCOC(=O)[C@H](CC(C)C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCC(c3ccccc3)c4ccccc4)O2)O1)OC(=O)NCCc5ccc(F)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 C06 compound treatment 0.25 0.271 0.64 0.034 0.0429 0.12 0.0 0.0351373056994819 0.072387511116458 0.4781 0.7326 3010252 CMLD2_000048 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCC2CC(CC3(CCCC(COC(=O)NCCc4ccccc4OC)O3)O2)OC(=O)NCc5cccc6ccccc56 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 C07 compound treatment -0.105 -0.0839 -0.2 0.531 0.54 1.48 0.652 0.687137305699482 1.41559400656003 1.5599 0.7572 3131583 CMLD2_000049 COC(=O)[C@H](C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCc3cccc(c3)C(F)(F)F)O2)O1)OC(=O)NCc4ccc5OCOc5c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 C08 compound treatment 0.25 0.271 0.64 0.231 0.24 0.66 0.182 0.217137305699482 0.447331655550094 1.0071 0.9868 3010254 CMLD2_000050 Cc1cc2N(CC(O)CN3CCCc4nc(C)c(C)cc34)CCCc2nc1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 C09 compound treatment 0.176 0.197 0.46 -0.194 -0.185 -0.51 0.05 0.0851373056994819 0.175394144202622 0.0754 0.1062 3131584 CMLD2_000051 C[C@@H]1CC[C@@H]2N(C[C@@H](CN=[N+]=[N-])OC2=O)[C@H]1c3ccc(Br)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 C10 compound treatment -0.067 -0.0459 -0.11 -0.167 -0.158 -0.43 0.3 0.335137305699482 0.69042730963344 0.0856 0.104 3010257 CMLD2_000052 Cc1cc2C(=O)[C@@H]3O[C@@H]3[C@@H](O)c2c(=O)o1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 C11 mock treatment 0.063 0.0841 0.2 -0.152 -0.143 -0.39 -0.154 -0.118862694300518 -0.244872918788926 -0.2541 -0.5045 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 C12 mock treatment 0.1 0.121 0.28 -0.086 -0.0771 -0.21 0.087 0.122137305699482 0.251619052686383 0.1875 0.431 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 C13 compound treatment -0.042 -0.0209 -0.05 -0.1 -0.0911 -0.25 0.273 0.308137305699482 0.634803727766912 0.1937 0.2831 3010259 CMLD2_000053 OC(CCOCc1ccccc1)C2=CCCCC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 C14 compound treatment 0.182 0.203 0.48 0.567 0.576 1.58 0.308 0.343137305699482 0.706908370927226 1.5977 0.8886 1304363 CMLD2_000054 C1Cc2c([nH]c3ccccc23)C(N1)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 C15 mock treatment 0.269 0.29 0.68 0.065 0.0739 0.2 0.0 0.0351373056994819 0.072387511116458 0.5531 0.7728 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 C16 mock treatment 0.06 0.0811 0.19 -0.118 -0.109 -0.3 -0.197 -0.161862694300518 -0.333458623243027 -0.2554 -0.5241 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 C17 compound treatment -0.08 -0.0589 -0.14 0.5 0.509 1.4 0.132 0.167137305699482 0.34432502246393 0.9262 0.6402 3010233 CMLD2_000055 COc1ccc(cc1)c2cnnc(CCCn3ccnc3c4ccccc4)n2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 C18 compound treatment 0.038 0.0591 0.14 0.125 0.134 0.37 0.0 0.0351373056994819 0.072387511116458 0.3346 0.8363 3131585 CMLD2_000056 Cc1ccc(O[C@H]2C=C[C@@H](CC=C)O[C@@H]2COC(=O)NCc3cccc4ccccc34)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 C19 compound treatment 0.056 0.0771 0.18 0.03 0.0389 0.11 -0.182 -0.146862694300518 -0.302556633317178 -0.0082 -0.0221 3131586 CMLD2_000057 CCCCC#C[C@H]1O[C@H](COC(=O)OCC)[C@@H](Oc2ccc(cc2)C(=O)OC)C=C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 C20 compound treatment 0.0 0.0211 0.05 0.515 0.524 1.44 0.167 0.202137305699482 0.416429665624245 1.1003 0.7338 3010236 CMLD2_000058 C[C@H]1CC[C@@H]2N(CC(CO)OC2=O)[C@@H]1c3ccc(Br)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 C21 compound treatment -0.125 -0.104 -0.24 0.067 0.0759 0.21 0.05 0.0851373056994819 0.175394144202622 0.0806 0.2203 3131587 CMLD2_000059 CC(C)CN1CCc2nc(c3ccccc3)c4C[C@H](C)OCc4c2CC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 C22 compound treatment 0.0 0.0211 0.05 -0.073 -0.0641 -0.18 0.143 0.178137305699482 0.366986481742886 0.1389 0.3389 3131703 CMLD2_000060 COC(=O)C1=C(C)N(Cc2ccccc2)[C@]3(O[C@]4([C@@H]5[C@H]3C(=O)N(C5=O)c6ccccc6)C(=O)OC)N([C@@H]1c7ccccc7)C4=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 C23 compound treatment 0.2 0.221 0.52 0.03 0.0389 0.11 0.048 0.0831373056994819 0.171273878879175 0.461 0.8261 3010240 CMLD2_000061 OC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 C24 compound treatment -0.182 -0.161 -0.38 0.188 0.197 0.54 -0.083 -0.0478626943005181 -0.0986034998065738 0.037 0.0554 3131704 CMLD2_000062 CCN1C(=C([C@H](N2C(=O)[C@]3(O[C@]21[C@H]4[C@@H]3C(=O)N(C4=O)c5ccccc5)C(=O)OC)c6ccccc6)C(=O)OC)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 D01 compound treatment 0.0 0.0211 0.05 0.067 0.0759 0.21 0.4 0.435137305699482 0.896440575805768 0.6667 0.7233 3010292 CMLD2_000063 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCC2CC(CC3(CCCC(COC(=O)NCCc4ccc(Cl)cc4)O3)O2)OC(=O)NCc5cccc6ccccc56 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 D02 compound treatment -0.148 -0.127 -0.3 -0.097 -0.0881 -0.24 -0.356 -0.320862694300518 -0.661019716457028 -0.6937 -0.9072 3131705 CMLD2_000064 COC(=O)[C@H](C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCCOc3ccccc3)O2)O1)OC(=O)NCc4cccc5ccccc45 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 D03 compound treatment 0.0 0.0211 0.05 0.267 0.276 0.76 -0.228 -0.192862694300518 -0.397322735756449 0.237 0.2765 3131706 CMLD2_000065 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCC2CC(CC3(CCCC(COC(=O)NCCCN4CCCC4=O)O3)O2)OC(=O)NCc5ccc6OCOc6c5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 D04 compound treatment 0.217 0.238 0.56 -0.125 -0.116 -0.32 -0.047 -0.0118626943005181 -0.0244387239845359 0.1252 0.1941 3010296 CMLD2_000066 COC(=O)[C@H](C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCCC(C)C)O2)O1)OC(=O)NCc3ccc4OCOc4c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 D05 compound treatment 0.242 0.263 0.62 0.257 0.266 0.73 -0.306 -0.270862694300518 -0.558013083370864 0.4571 0.4124 3010274 CMLD2_000067 CCOC(=O)[C@H](CC(C)C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCCc3ccc(Cl)cc3)O2)O1)OC(=O)NCCc4ccc(F)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 D06 compound treatment 0.143 0.164 0.39 -0.295 -0.286 -0.79 0.591 0.626137305699482 1.28992591419491 0.5138 0.3296 3131707 CMLD2_000068 CCOC(=O)[C@H](CC(C)C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCCc3ccccc3OC)O2)O1)OC(=O)NCc4cccc5ccccc45 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 D07 compound treatment 0.0 0.0211 0.05 0.1 0.109 0.3 -0.129 -0.0938626943005181 -0.193369602245844 0.0899 0.2498 3131708 CMLD2_000069 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCC2CC(CC3(CCCC(COC(=O)NCc4cccc(c4)C(F)(F)F)O3)O2)OC(=O)NCCc5ccc(F)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 D08 compound treatment 0.0 0.0211 0.05 0.0 0.00894 0.02 0.0 0.0351373056994819 0.072387511116458 0.0847 0.9286 3010278 CMLD2_000070 COc1ccc(cc1)c2ccc3N(CC(O)CN4CCCc5nc(ccc45)c6ccc(Br)cc6)CCCc3n2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 D09 compound treatment 0.256 0.277 0.65 0.333 0.342 0.94 -0.265 -0.229862694300518 -0.47354764424021 0.6454 0.5215 3010279 CMLD2_000071 CN1CCN(CC(O)CN2CCCc3nc(C)c(C)cc23)CC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 D10 compound treatment -0.19 -0.169 -0.4 -0.036 -0.0271 -0.07 -0.243 -0.207862694300518 -0.428224725682298 -0.5195 -0.8823 3131709 CMLD2_000072 C[C@@H](N1C(=O)[C@@H]2CC[C@@H]3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)CC3=O)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 D11 mock treatment 0.0 0.0211 0.05 -0.114 -0.105 -0.29 0.125 0.160137305699482 0.329904093831867 0.0525 0.119 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 D12 mock treatment -0.05 -0.0289 -0.07 0.156 0.165 0.45 0.759 0.794137305699482 1.63602820136442 1.167 0.6869 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 D13 compound treatment 0.375 0.396 0.93 -0.1 -0.0911 -0.25 -0.125 -0.0898626943005181 -0.185129071598951 0.2867 0.2918 3010281 CMLD2_000073 Brc1ccc(cc1)C(=O)OC(CCc2ccccc2)C3=CCCCC3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 D14 compound treatment 0.333 0.354 0.83 -0.312 -0.303 -0.83 0.364 0.399137305699482 0.82227579998373 0.4749 0.3306 3131710 CMLD2_000074 CCOC(=O)CC(C1CCCCC1=O)C(=O)OCC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 D15 mock treatment 0.154 0.175 0.41 -0.167 -0.158 -0.43 -0.255 -0.219862694300518 -0.452946317622977 -0.2744 -0.3656 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 D16 mock treatment 0.154 0.175 0.41 -0.049 -0.0401 -0.11 -0.125 -0.0898626943005181 -0.185129071598951 0.0674 0.145 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 D17 compound treatment -0.2 -0.179 -0.42 0.0 0.00894 0.02 1.051 1.08613730569948 2.18417200588255 1.0323 0.464 3131711 CMLD2_000075 COC(=O)C/C=C/[C@H](C)[C@H](CO)NS(=O)(=O)c1ccc(C)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 D18 compound treatment -0.296 -0.275 -0.65 0.071 0.0799 0.22 -0.02 0.0151373056994819 0.0311848578819925 -0.2285 -0.3343 3010283 CMLD2_000076 CCCCC#C[C@H]1O[C@H](COC(=O)C)[C@@H](OC(=O)C)C=C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 D19 compound treatment -0.038 -0.0169 -0.04 -0.033 -0.0241 -0.07 -0.028 0.0071373056994819 0.0147037965882063 -0.0526 -0.6701 3131712 CMLD2_000077 COc1ccc(O[C@H]2C=C[C@H](O[C@@H]2CO)C#Cc3ccccc3)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 D20 compound treatment -0.273 -0.252 -0.59 -0.179 -0.17 -0.47 -0.257 -0.221862694300518 -0.457066582946424 -0.8758 -0.9927 3010285 CMLD2_000078 COC(=O)[C@@H]1CC[C@@H](C)[C@@H](N1)c2ccc(Br)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 D21 compound treatment -0.163 -0.142 -0.33 -0.103 -0.0941 -0.26 0.75 0.785137305699482 1.61748700740891 0.5919 0.3541 3131713 CMLD2_000079 C[C@@H]1Cc2c(CO1)cnc3CCN(C)Cc32 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 D22 compound treatment 0.4 0.421 0.99 0.0 0.00894 0.02 -0.057 -0.0218626943005181 -0.0450400506017686 0.5601 0.5647 3131714 CMLD2_000080 COC(=O)C1=C(C)N(Cc2ccccc2)[C@]3(O[C@]4([C@H]5CCCC(=O)[C@H]53)C(=O)OC)N([C@@H]1c6ccccc6)C4=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 D23 compound treatment 0.1 0.121 0.28 -0.243 -0.234 -0.64 0.156 0.191137305699482 0.393768206345289 0.0205 0.0255 3010288 CMLD2_000081 COc1cc(cc(OC)c1OC)[C@@H]2N[C@@H](Cc3c2[nH]c4ccccc34)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 D24 compound treatment 0.389 0.41 0.96 0.5 0.509 1.4 0.222 0.257137305699482 0.529736962019025 1.6703 0.9385 3131715 CMLD2_000082 COC(=O)C1=C(C)N(Cc2ccccc2)[C@]3(O[C@]4([C@H]([C@@H]3C(=O)c5ccccc5)c6ccccc6)C(=O)OC)N([C@@H]1c7ccccc7)C4=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 E01 mock treatment 0.094 0.115 0.27 -0.053 -0.0441 -0.12 0.389 0.424137305699482 0.873779116526812 0.5909 0.6404 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 E02 mock treatment -0.107 -0.0859 -0.2 0.0 0.00894 0.02 -0.095 -0.0598626943005181 -0.123325091747253 -0.1737 -0.7297 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 E03 compound treatment -0.029 -0.00788 -0.02 0.313 0.322 0.88 0.053 0.0881373056994819 0.181574542187792 0.6049 0.6696 3010304 CMLD2_000083 CCOC(=O)[C@H](CC(C)C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCc3ccccc3)O2)O1)OC(=O)NCc4ccc5OCOc5c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 E04 compound treatment -0.404 -0.383 -0.9 0.333 0.342 0.94 -0.094 -0.0588626943005181 -0.12126495908553 -0.0476 -0.0364 3131716 CMLD2_000084 COC(=O)[C@H](C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCC3CCCCC3)O2)O1)OC(=O)NCc4ccc5OCOc5c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 E05 compound treatment -0.2 -0.179 -0.42 0.16 0.169 0.46 -0.13 -0.0948626943005181 -0.195429734907568 -0.0878 -0.1337 3131717 CMLD2_000085 CCOC(=O)[C@H](CC(C)C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCCOC)O2)O1)OC(=O)NCCc3ccc(F)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 E06 compound treatment 0.313 0.334 0.79 -0.053 -0.0441 -0.12 -0.182 -0.146862694300518 -0.302556633317178 0.2092 0.2459 3010306 CMLD2_000086 COC(=O)[C@H](C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCCc3ccccc3OC)O2)O1)OC(=O)NCc4cccc5ccccc45 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 E07 compound treatment -0.278 -0.257 -0.6 0.048 0.0569 0.16 0.0 0.0351373056994819 0.072387511116458 -0.2168 -0.3449 3131718 CMLD2_000087 CCOC(=O)[C@H](CC(C)C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCc3cccc(c3)C(F)(F)F)O2)O1)OC(=O)NCCc4ccc(F)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 E08 compound treatment 0.188 0.209 0.49 0.04 0.0489 0.13 0.015 0.0501373056994819 0.103289501042307 0.4213 0.8097 3131719 CMLD2_000088 Brc1ccc(cc1)c2ccc3N(CCCc3n2)C(=O)NCCCN4=CC=NC4c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 E09 mock treatment 0.0 0.0211 0.05 -0.611 -0.602 -1.65 0.25 0.285137305699482 0.587420676547277 -0.5873 -0.3344 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 E10 mock treatment 0.071 0.0921 0.22 0.13 0.139 0.38 -0.097 -0.0618626943005181 -0.1274453570707 0.272 0.5949 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 E11 compound treatment 0.071 0.0921 0.22 0.059 0.0679 0.19 0.0 0.0351373056994819 0.072387511116458 0.2747 0.931 3010320 CMLD2_000089 COc1ccc(O[C@H]2C=C[C@H](O[C@@H]2COC(=O)NCc3cccc4ccccc34)c5ccccc5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 E12 compound treatment 0.722 0.743 1.75 -0.1 -0.0911 -0.25 0.1 0.135137305699482 0.278400777288785 1.0256 0.5737 3131720 CMLD2_000090 CC(C)C(=O)N[C@H]1CCCN1C(=O)/C=C/c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 E13 compound treatment 0.2 0.221 0.52 -0.062 -0.0531 -0.15 0.167 0.202137305699482 0.416429665624245 0.4566 0.6694 3010323 CMLD2_000091 OC(COCc1ccccc1)C2=CCCCC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 E14 compound treatment 0.481 0.502 1.18 -0.176 -0.167 -0.46 -0.154 -0.118862694300518 -0.244872918788926 0.2756 0.2135 3131721 CMLD2_000092 COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3ccccc3O[C@]2([C@@H]1c4ccccc4)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 E15 compound treatment 0.063 0.0841 0.2 -0.059 -0.0501 -0.14 -0.05 -0.0148626943005181 -0.0306191219697057 0.0172 0.0706 3010326 CMLD2_000093 COc1cc(O)c(C(=O)/C=C/c2ccc3OCOc3c2)c(OC)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 E16 mock treatment 0.592 0.613 1.44 -0.115 -0.106 -0.29 -0.133 -0.0978626943005181 -0.201610132892737 0.5481 0.369 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 E17 mock treatment 0.056 0.0771 0.18 -0.324 -0.315 -0.87 0.125 0.160137305699482 0.329904093831867 -0.2046 -0.2167 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 E18 mock treatment -0.125 -0.104 -0.24 0.55 0.559 1.54 -0.222 -0.186862694300518 -0.384961939786109 0.5234 0.3267 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 E19 compound treatment -0.3 -0.279 -0.66 -0.3 -0.291 -0.8 -0.324 -0.288862694300518 -0.595095471281883 -1.1841 -0.9922 3131722 CMLD2_000094 COc1ccc(O[C@@H]2[C@H](O)CO[C@H]2/C=C/C#Cc3ccccc3)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 E20 compound treatment -0.153 -0.132 -0.31 -0.208 -0.199 -0.55 -0.195 -0.159862694300518 -0.32933835791958 -0.6851 -0.9651 3131840 CMLD2_000095 COC(=O)[C@@H]1CC[C@H](C)[C@H](N1C(=O)C(F)(F)F)c2ccc(Br)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 E21 compound treatment 0.063 0.0841 0.2 0.238 0.247 0.68 0.0 0.0351373056994819 0.072387511116458 0.5478 0.771 3010332 CMLD2_000096 C1Cc2nc(c3ccccc3)c(cc2CN1)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 E22 compound treatment 0.1 0.121 0.28 -0.083 -0.0741 -0.2 -0.486 -0.450862694300518 -0.928836962481053 -0.4892 -0.4929 3131841 CMLD2_000097 COC(=O)C1=C(C)N(Cc2ccccc2)[C@]3(O[C@]4([C@H]5CCOC(=O)[C@H]53)C(=O)OC)N([C@@H]1c6ccccc6)C4=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 E23 compound treatment -0.071 -0.0499 -0.12 -0.029 -0.0201 -0.06 -0.219 -0.183862694300518 -0.378781541800939 -0.3183 -0.7949 3010340 CMLD2_000098 C[C@H]1CC[C@H](N[C@@H]1c2cccc(CC=C)c2)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 E24 compound treatment 0.188 0.209 0.49 -0.033 -0.0241 -0.07 -0.211 -0.175862694300518 -0.362300480507153 0.0367 0.0597 3131842 CMLD2_000099 CCN1C(=C([C@H](N2C(=O)[C@]3(O[C@]21[C@H]4[C@@H]3CCCC4=O)C(=O)OC)c5ccccc5)C(=O)OC)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 F01 mock treatment -0.059 -0.0379 -0.09 -0.067 -0.0581 -0.16 -0.219 -0.183862694300518 -0.378781541800939 -0.3622 -0.8613 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 F02 mock treatment -0.125 -0.104 -0.24 -0.062 -0.0531 -0.15 -0.219 -0.183862694300518 -0.378781541800939 -0.444 -0.9371 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 F03 compound treatment 0.095 0.116 0.27 0.111 0.12 0.33 -0.181 -0.145862694300518 -0.300496500655455 0.1745 0.3336 3131843 CMLD2_000100 CCOC(=O)[C@H](CC(C)C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCCOc3ccccc3)O2)O1)OC(=O)NCc4ccc5OCOc5c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 F04 compound treatment 0.042 0.0631 0.15 -0.111 -0.102 -0.28 0.143 0.178137305699482 0.366986481742886 0.1357 0.2797 3010347 CMLD2_000101 COC(=O)[C@H](C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCCCN3CCCC3=O)O2)O1)OC(=O)NCc4ccc5OCOc5c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 F05 compound treatment 0.296 0.317 0.75 -0.2 -0.191 -0.52 0.095 0.130137305699482 0.268100113980169 0.2824 0.297 3131844 CMLD2_000102 CCOC(=O)[C@H](CC(C)C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCCC(C)C)O2)O1)OC(=O)NCCc3ccc(F)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 F06 compound treatment 0.0 0.0211 0.05 -0.067 -0.0581 -0.16 0.263 0.298137305699482 0.614202401149679 0.2912 0.4575 3131845 CMLD2_000103 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCC2CC(CC3(CCCC(COC(=O)NCCc4ccccc4OC)O3)O2)OC(=O)NCc5ccc6OCOc6c5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 F07 compound treatment -0.154 -0.133 -0.31 -0.037 -0.0281 -0.08 -0.2 -0.164862694300518 -0.339639021228197 -0.4211 -0.8998 3011245 CMLD2_000104 COC(=O)[C@H](C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCc3cccc(c3)C(F)(F)F)O2)O1)OC(=O)NCCc4ccc(F)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 F08 compound treatment -0.071 -0.0499 -0.12 -0.08 -0.0711 -0.2 -0.437 -0.401862694300518 -0.827890462056613 -0.6585 -0.7668 3010203 CMLD2_000105 Cc1cc2N(CC(O)CN3CCCc4nc(ccc34)c5ccc(Br)cc5)CCCc2nc1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 F09 mock treatment 0.063 0.0841 0.2 0.25 0.259 0.71 -0.143 -0.107862694300518 -0.22221145950997 0.3967 0.5144 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 F10 mock treatment -0.261 -0.24 -0.56 -0.13 -0.121 -0.33 0.0 0.0351373056994819 0.072387511116458 -0.4761 -0.7224 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 F11 compound treatment 0.0 0.0211 0.05 0.296 0.305 0.84 0.08 0.115137305699482 0.23719812405432 0.6494 0.7445 3011246 CMLD2_000106 C[C@@]12CCC3C(CCc4cc(OCC5CO5)ccc34)C2CC[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 F12 compound treatment -0.043 -0.0219 -0.05 0.167 0.176 0.48 0.095 0.130137305699482 0.268100113980169 0.4042 0.728 3011247 CMLD2_000107 C[C@@H]1CC[C@@H]2N([C@H]1c3ccc(cc3)c4ccco4)C(=O)[C@@H]5CC[C@@H](C)[C@@H](N5C2=O)c6ccc(cc6)c7ccco7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 F13 compound treatment 0.0 0.0211 0.05 0.0 0.00894 0.02 0.44 0.475137305699482 0.978845882274699 0.608 0.6202 3131846 CMLD2_000108 C[C@@H]1CC[C@@H]2N([C@H]1c3ccc(Br)cc3)C(=O)[C@@H]4CC[C@@H](C)[C@@H](N4C2=O)c5ccc(Br)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 F14 compound treatment -0.25 -0.229 -0.54 -0.118 -0.109 -0.3 -0.344 -0.308862694300518 -0.636298124516348 -0.8512 -0.961 3011248 CMLD2_000109 C/C=C/C1=C(CO)[C@H](O)[C@H]2O[C@H]2[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 F15 compound treatment 0.094 0.115 0.27 -0.059 -0.0501 -0.14 -0.158 -0.122862694300518 -0.253113449435819 -0.0692 -0.175 1946418 CMLD2_000110 Fc1ccc(cc1)C(=O)/C=C/c2ccc3OCOc3c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 F16 compound treatment -0.094 -0.0729 -0.17 -0.442 -0.433 -1.19 -0.167 -0.131862694300518 -0.271654643391329 -0.9428 -0.765 3011250 CMLD2_000111 OC(CCOC(c1ccccc1)(c2ccccc2)c3ccccc3)C4=CCCCC4=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 F17 mock treatment 0.241 0.262 0.62 0.088 0.0969 0.27 0.043 0.0781373056994819 0.160973215570559 0.6027 0.8726 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 F18 mock treatment 0.067 0.0881 0.21 0.25 0.259 0.71 0.0 0.0351373056994819 0.072387511116458 0.5723 0.7685 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 F19 compound treatment -0.077 -0.0559 -0.13 0.037 0.0459 0.13 0.205 0.240137305699482 0.494714706769729 0.2826 0.536 3131847 CMLD2_000112 C[C@@H]1CN2[C@H]([C@H](C)CC[C@H]2C(=O)O1)c3ccc(Br)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 F20 compound treatment 0.0 0.0211 0.05 0.042 0.0509 0.14 1.483 1.51813730569948 2.54293444853451 1.5777 0.6194 3131848 CMLD2_000113 COC(=O)[C@@H]1CC[C@H](C)[C@H](N1)c2ccc(Br)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 F21 compound treatment 0.235 0.256 0.6 0.2 0.209 0.57 0.111 0.146137305699482 0.301062236567742 0.8531 0.964 3011251 CMLD2_000114 CN1CCc2nc(CO)c(CO)cc2C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 F22 compound treatment -0.125 -0.104 -0.24 0.208 0.217 0.6 0.0 0.0351373056994819 0.072387511116458 0.2449 0.3777 3131849 CMLD2_000115 COC(=O)[C@H]1[C@@H](C(=O)OC)[C@]23O[C@]1(C(=O)OC)C(=O)N3[C@@H](C(=C(C)N2Cc4ccccc4)C(=O)OC)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 F23 compound treatment -0.167 -0.146 -0.34 0.179 0.188 0.52 0.056 0.0911373056994819 0.187754940172961 0.2084 0.3217 3011252 CMLD2_000116 C[C@@H]1CC[C@@H]2N([C@H]1c3cccc(c3)N4CCOCC4)C(=O)[C@@H]5CC[C@@H](C)[C@@H](N5C2=O)c6cccc(c6)N7CCOCC7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 F24 compound treatment -0.261 -0.24 -0.56 -0.068 -0.0591 -0.16 -0.038 -0.0028626943005181 -0.00589753002902641 -0.4229 -0.7202 3131850 CMLD2_000117 CCN1C(=C([C@H](N2C(=O)[C@]3(O[C@]21[C@H]4[C@@H]3C(=O)N(C)C4=O)C(=O)OC)c5ccccc5)C(=O)OC)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 G01 compound treatment 0.357 0.378 0.89 0.105 0.114 0.31 0.0 0.0351373056994819 0.072387511116458 0.7361 0.7783 3131851 CMLD2_000118 CCOC(=O)[C@H](CC(C)C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCCN3CCOCC3)O2)O1)OC(=O)NCc4cccc5ccccc45 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 G02 compound treatment -0.115 -0.0939 -0.22 0.258 0.267 0.73 -0.037 -0.0018626943005181 -0.00383739736730313 0.2938 0.3835 3131852 CMLD2_000119 COC(=O)[C@H](C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCC(c3ccccc3)c4ccccc4)O2)O1)OC(=O)NCc5cccc6ccccc56 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 G03 mock treatment -0.045 -0.0239 -0.06 0.275 0.284 0.78 -0.28 -0.244862694300518 -0.504449634166059 0.1268 0.1362 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 G04 mock treatment 0.455 0.476 1.12 -0.152 -0.143 -0.39 0.057 0.0921373056994819 0.189815072834685 0.5293 0.4403 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 G05 compound treatment 0.318 0.339 0.8 -0.182 -0.173 -0.48 0.056 0.0911373056994819 0.187754940172961 0.2944 0.3108 3011253 CMLD2_000120 CCOC(=O)[C@H](CC(C)C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCC3CCCCC3)O2)O1)OC(=O)NCCc4ccc(F)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 G06 compound treatment -0.065 -0.0439 -0.1 -0.343 -0.334 -0.92 -0.08 -0.0448626943005181 -0.0924231018214039 -0.6429 -0.6926 3131853 CMLD2_000121 CCOC(=O)[C@H](CC(C)C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCCc3ccccc3OC)O2)O1)OC(=O)NCc4ccc5OCOc5c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 G07 compound treatment -0.263 -0.242 -0.57 -0.12 -0.111 -0.31 0.56 0.595137305699482 1.22606180168149 0.2032 0.1466 3011254 CMLD2_000122 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)OC2CC(CCC3CC(=NO3)CC)OC4(CCCC(COC(=O)NCCC(C)C)O4)C2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 G08 compound treatment 0.294 0.315 0.74 -0.114 -0.105 -0.29 0.053 0.0881373056994819 0.181574542187792 0.3662 0.4487 3131854 CMLD2_000123 Cc1ccc(cc1)S(=O)(=O)NC(CCc2ccccc2)CC(=O)C(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 G09 compound treatment -0.187 -0.166 -0.39 0.233 0.242 0.66 -0.246 -0.210862694300518 -0.434405123667467 -0.0923 -0.1043 3131855 CMLD2_000124 COc1ccc(O[C@H]2C=C[C@H](O[C@@H]2COC(=O)N3CCCCC3)c4ccccc4)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 G10 compound treatment 0.067 0.0881 0.21 -0.116 -0.107 -0.29 -0.048 -0.0128626943005181 -0.0264988566462592 -0.0655 -0.1814 3011255 CMLD2_000125 O[C@H]1C=C(C=C)C2(OCCCO2)[C@H]3O[C@H]31 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 G11 compound treatment 0.063 0.0841 0.2 0.375 0.384 1.05 0.636 0.671137305699482 1.38263188397246 1.5216 0.8693 3011256 CMLD2_000126 OC(CCc1ccccc1)C2=CCCOC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 G12 compound treatment -0.095 -0.0739 -0.17 -0.071 -0.0621 -0.17 -0.143 -0.107862694300518 -0.22221145950997 -0.3271 -0.9923 3131856 CMLD2_000127 C[C@H]1OC=C2[C@H](O)[C@H]3O[C@H]3C(=O)[C@@]42[C@H]5OC(C)[C@@H]([C@H]14)C6=C5[C@H](OC(=O)C)[C@H]7O[C@H]7C6=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 G13 compound treatment -0.167 -0.146 -0.34 0.05 0.0589 0.16 0.087 0.122137305699482 0.251619052686383 0.0406 0.0893 3011257 CMLD2_000128 C[C@@H]1CC[C@@H]2N(C[C@H](O)CNC2=O)[C@H]1c3ccc(Br)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 G14 compound treatment 0.034 0.0551 0.13 -0.219 -0.21 -0.58 -0.24 -0.204862694300518 -0.422044327697128 -0.502 -0.6909 3131857 CMLD2_000129 CC/C=C\CCC(OC(=O)c1ccc(Br)cc1)C2=CCCCC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 G15 compound treatment -0.027 -0.00588 -0.01 -0.143 -0.134 -0.37 -0.32 -0.284862694300518 -0.58685494063499 -0.5595 -0.8073 3011258 CMLD2_000130 CON(C)C(=O)c1nnc2c3ccccc3n(c2n1)S(=O)(=O)c4ccc(C)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 G16 mock treatment -0.042 -0.0209 -0.05 -0.086 -0.0771 -0.21 0.021 0.0561373056994819 0.115650297012647 -0.0838 -0.3405 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 G17 compound treatment -0.091 -0.0699 -0.16 -0.14 -0.131 -0.36 -0.261 -0.225862694300518 -0.465307113593317 -0.5715 -0.9354 3131858 CMLD2_000131 COC(=O)C/C=C/[C@@H](C)[C@@H](CO)NS(=O)(=O)c1ccc(C)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 G18 compound treatment -0.323 -0.302 -0.71 -0.276 -0.267 -0.73 -0.13 -0.0948626943005181 -0.195429734907568 -0.9465 -0.9104 3131859 CMLD2_000132 CC(=O)OC[C@H]1O[C@@H](C=C[C@@H]1OC(=O)C)C#CCCCc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 G19 mock treatment -0.043 -0.0219 -0.05 -0.111 -0.102 -0.28 -0.21 -0.174862694300518 -0.36024034784543 -0.3996 -0.8698 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 G20 mock treatment 0.0 0.0211 0.05 -0.189 -0.18 -0.49 0.032 0.0671373056994819 0.138311756291603 -0.1771 -0.3432 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 G21 compound treatment -0.125 -0.104 -0.24 0.667 0.676 1.86 -0.293 -0.257862694300518 -0.531231358768461 0.6245 0.3207 3011259 CMLD2_000133 CN1CCc2nc(c3ccccc3)c(cc2C1)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 G22 compound treatment 0.133 0.154 0.36 0.289 0.298 0.82 0.19 0.225137305699482 0.46381271684388 0.9498 0.9419 3131977 CMLD2_000134 COC(=O)C1=C2N(Cc3ccccc3)C(=C([C@H](N2C(=O)[C@@](O)(C1)C(=O)OC)c4ccccc4)C(=O)OC)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 G23 compound treatment -0.087 -0.0659 -0.15 -0.071 -0.0621 -0.17 0.417 0.452137305699482 0.931462831055063 0.3499 0.3646 3011260 CMLD2_000135 C[C@H]1CC[C@@H]2N([C@@H]1c3cccc(CC=C)c3)C(=O)[C@@H]4CC[C@H](C)[C@H](N4C2=O)c5cccc(CC=C)c5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 G24 compound treatment 0.143 0.164 0.39 0.067 0.0759 0.21 -0.083 -0.0478626943005181 -0.0986034998065738 0.2865 0.6368 3131978 CMLD2_000136 COC(=O)C1=C(C)N(Cc2ccccc2)C3=C(C[C@@](O)(C(=O)OC)C(=O)N3[C@@H]1c4ccccc4)C(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 H01 compound treatment -0.185 -0.164 -0.39 0.13 0.139 0.38 -0.086 -0.0508626943005181 -0.104783897791744 -0.0627 -0.1134 3131979 CMLD2_000137 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCC2CC(CC3(CCCC(COC(=O)NCCC(C)C)O3)O2)OC(=O)NCc4cccc5ccccc45 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 H02 compound treatment -0.303 -0.282 -0.66 0.032 0.0409 0.11 0.029 0.0641373056994819 0.132131358306433 -0.2416 -0.3525 3131980 CMLD2_000138 COC(=O)[C@H](C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCCc3ccc(Cl)cc3)O2)O1)OC(=O)NCc4cccc5ccccc45 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 H03 mock treatment -0.03 -0.00888 -0.02 -0.212 -0.203 -0.56 0.065 0.100137305699482 0.206296134128471 -0.2151 -0.3614 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 H04 mock treatment -0.3 -0.279 -0.66 0.065 0.0739 0.2 0.054 0.0891373056994819 0.183634674849515 -0.1555 -0.2187 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 H05 compound treatment 0.0 0.0211 0.05 -0.088 -0.0791 -0.22 0.692 0.727137305699482 1.49799931302896 0.7681 0.5072 3011261 CMLD2_000139 CCOC(=O)[C@H](CC(C)C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCCCN3CCCC3=O)O2)O1)OC(=O)NCCc4ccc(F)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 H06 compound treatment 0.103 0.124 0.29 0.341 0.35 0.96 0.405 0.440137305699482 0.906741239114384 1.2472 0.9215 3131981 CMLD2_000140 COC(=O)[C@H](C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCCc3ccccc3OC)O2)O1)OC(=O)NCc4ccc5OCOc5c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 H07 compound treatment 0.731 0.752 1.77 0.276 0.285 0.78 -0.086 -0.0508626943005181 -0.104783897791744 1.4131 0.7293 3422360 CMLD2_000141 CCC1=NOC(CCC2CC(CC3(CCCC(COC(=O)NCCc4ccccc4OC)O3)O2)OC(=O)NCc5cccc6OCOc65)C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 H08 compound treatment 0.273 0.294 0.69 -0.03 -0.0211 -0.06 -0.029 0.0061373056994819 0.0126436639264831 0.3734 0.5377 3010278 CMLD2_000142 COc1ccc(cc1)c2ccc3N(CC(O)CN4CCCc5nc(ccc45)c6ccc(Br)cc6)CCCc3n2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 H09 compound treatment 0.111 0.132 0.31 0.033 0.0419 0.12 -0.026 0.0091373056994819 0.0188240619116529 0.2568 0.7736 3011262 CMLD2_000143 CON(C)C(=O)c1nnc2c3ccccc3[nH]c2n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 H10 compound treatment -0.111 -0.0899 -0.21 -0.115 -0.106 -0.29 0.0 0.0351373056994819 0.072387511116458 -0.2485 -0.6767 3011263 CMLD2_000144 C/C=C/C1=C(CO)C(=O)[C@@H]2O[C@@H]2C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 H11 compound treatment -0.143 -0.122 -0.29 0.0 0.00894 0.02 0.2 0.235137305699482 0.484414043461113 0.1283 0.2277 3011264 CMLD2_000145 CCOC(=O)CC(CC(=O)C)C(=O)OCC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 H12 compound treatment 0.053 0.0741 0.17 0.037 0.0459 0.13 -0.06 -0.0248626943005181 -0.0512204485869384 0.144 0.6507 3131982 CMLD2_000146 CCOC(=O)C1=NO[C@@]2(C1)C=C(Br)C3(OCCCO3)[C@H]4O[C@H]42 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 H13 compound treatment 0.071 0.0921 0.22 -0.261 -0.252 -0.69 0.071 0.106137305699482 0.21865693009881 -0.1485 -0.1959 3011265 CMLD2_000147 OC(C1CCCCC1)C2=CCCCC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 H14 compound treatment -0.167 -0.146 -0.34 -0.036 -0.0271 -0.07 0.032 0.0671373056994819 0.138311756291603 -0.1612 -0.4271 3011266 CMLD2_000148 OC(C1=CCCCC1=O)c2ccc(cc2)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 H15 compound treatment 0.417 0.438 1.03 0.641 0.65 1.79 0.026 0.0611373056994819 0.125950960321263 1.6988 0.8224 3131983 CMLD2_000149 CC1(C)O[C@H]2OC([C@H](O)CON3C(=O)c4ccccc4C3=O)[C@H](O)[C@H]2O1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 H16 compound treatment -0.071 -0.0499 -0.12 0.063 0.0719 0.2 0.111 0.146137305699482 0.301062236567742 0.2202 0.5813 3011267 CMLD2_000150 COCOc1ccc(Br)cc1C(=O)[C@@H]2O[C@H]2c3cccc(OC)c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 H17 compound treatment -0.074 -0.0529 -0.12 0.152 0.161 0.44 0.025 0.0601373056994819 0.12389082765954 0.255 0.536 3131984 CMLD2_000151 C[C@@H]1OC=C2[C@@H](O)[C@H]3O[C@H]3C(=O)[C@]42[C@H]5O[C@H](C)[C@@H]([C@@H]14)C6=C5[C@@H](O)[C@H]7O[C@H]7C6=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 H18 compound treatment -0.08 -0.0589 -0.14 -0.194 -0.185 -0.51 -0.091 -0.0558626943005181 -0.11508456110036 -0.44 -0.8157 3011268 CMLD2_000152 COc1ccc(C#C[C@H]2O[C@H](COC(=O)C)[C@@H](OC(=O)C)C=C2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 H19 mock treatment -0.179 -0.158 -0.37 0.031 0.0399 0.11 0.844 0.879137305699482 1.8111394776109 0.8946 0.483 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 H20 mock treatment 0.095 0.116 0.27 -0.062 -0.0531 -0.15 0.0 0.0351373056994819 0.072387511116458 0.1153 0.3627 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 H21 compound treatment -0.056 -0.0349 -0.08 0.679 0.688 1.89 -0.212 -0.176862694300518 -0.364360613168876 0.8336 0.4326 3131985 CMLD2_000153 COC(=O)C1=C(C)N(Cc2ccccc2)C3=C4[C@H](C(=O)N(C)C4=O)[C@@](O)(C(=O)OC)C(=O)N3[C@@H]1c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 H22 compound treatment 0.0 0.0211 0.05 0.115 0.124 0.34 -0.351 -0.315862694300518 -0.650719053148411 -0.1504 -0.2043 3131715 CMLD2_000154 COC(=O)C1=C(C)N(Cc2ccccc2)[C@]3(O[C@]4([C@H]([C@@H]3C(=O)c5ccccc5)c6ccccc6)C(=O)OC)N([C@@H]1c7ccccc7)C4=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 H23 compound treatment -0.304 -0.283 -0.67 0.038 0.0469 0.13 -0.286 -0.250862694300518 -0.516810430136398 -0.6081 -0.7134 3011247 CMLD2_000155 C[C@@H]1CC[C@@H]2N([C@H]1c3ccc(cc3)c4ccco4)C(=O)[C@@H]5CC[C@@H](C)[C@@H](N5C2=O)c6ccc(cc6)c7ccco7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 H24 compound treatment 0.077 0.0981 0.23 -0.038 -0.0291 -0.08 -0.062 -0.0268626943005181 -0.055340713910385 0.0552 0.2205 3131986 CMLD2_000156 COC(=O)C1=C(C)N(Cc2ccccc2)c3c(C(=O)OC)c(C(=O)OC)c(C(=O)OC)c(=O)n3[C@@H]1c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 I01 compound treatment -0.194 -0.173 -0.41 0.313 0.322 0.88 -0.132 -0.0968626943005181 -0.199550000231014 0.1607 0.1617 3131987 CMLD2_000157 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCC2CC(CC3(CCCC(COC(=O)NCC4CCCCC4)O3)O2)OC(=O)NCc5cccc6ccccc56 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 I02 compound treatment -0.111 -0.0899 -0.21 -0.133 -0.124 -0.34 -0.174 -0.138862694300518 -0.286075572023392 -0.484 -0.9825 3011269 CMLD2_000158 COCCNC(=O)OCC1CCCC2(CC(CC(CCC(=O)N[C@@H](C)C(=O)OC)O2)OC(=O)NCc3cccc4ccccc34)O1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 I03 compound treatment 0.297 0.318 0.75 0.063 0.0719 0.2 0.036 0.0711373056994819 0.146552286938496 0.6308 0.8007 3131988 CMLD2_000159 CCOC(=O)[C@H](CC(C)C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCC(c3ccccc3)c4ccccc4)O2)O1)OC(=O)NCc5ccc6OCOc6c5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 I04 compound treatment -0.5 -0.479 -1.13 0.13 0.139 0.38 -0.043 -0.0078626943005181 -0.0161981933376428 -0.4393 -0.3693 3011270 CMLD2_000160 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCC2CC(CC3(CCCC(COC(=O)NCc4ccccc4)O3)O2)OC(=O)NCCc5ccc(F)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 I05 mock treatment -0.105 -0.0839 -0.2 -0.067 -0.0581 -0.16 -0.22 -0.184862694300518 -0.380841674462662 -0.4259 -0.9307 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 I06 mock treatment 0.286 0.307 0.72 -0.136 -0.127 -0.35 -0.036 -8.62694300518101E-4 -0.00177726470557985 0.2145 0.2674 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 I07 compound treatment -0.118 -0.0969 -0.23 0.15 0.159 0.44 -0.216 -0.180862694300518 -0.372601143815769 -0.0946 -0.1531 3422373 CMLD2_000161 CCC1=NOC(CCC2CC(CC3(CCCC(COC(=O)NCCc4ccc(Cl)cc4)O3)O2)OC(=O)NCc5cccc6OCOc65)C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 I08 compound treatment -0.252 -0.231 -0.54 0.0 0.00894 0.02 -0.2 -0.164862694300518 -0.339639021228197 -0.4955 -0.7729 3011271 CMLD2_000162 COC(=O)NC/C=C\c1nc(CCCO)co1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 I09 compound treatment 0.0 0.0211 0.05 -0.045 -0.0361 -0.1 0.105 0.140137305699482 0.288701440597402 0.1382 0.4468 3131989 CMLD2_000163 CCCC[C@@H]1CN2[C@H]([C@H](C)CC[C@H]2C(=O)O1)c3ccc(Br)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 I10 compound treatment -0.071 -0.0499 -0.12 -0.16 -0.151 -0.42 -0.074 -0.0388626943005181 -0.0800623058510643 -0.3536 -0.806 3011272 CMLD2_000164 CO[C@@H]1[C@@H](C)/C(=C\CC(=O)OC)/c2ccccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 I11 compound treatment 0.143 0.164 0.39 -0.12 -0.111 -0.31 -0.053 -0.0178626943005181 -0.0367995199548755 0.0255 0.0516 3131990 CMLD2_000165 CC(=NOCc1ccc(cc1)c2cc(no2)c3ccccc3)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 I12 compound treatment -0.105 -0.0839 -0.2 -0.033 -0.0241 -0.07 0.0 0.0351373056994819 0.072387511116458 -0.1103 -0.5006 3131991 CMLD2_000166 COC(=O)[C@H](C)NC(=O)C/C=C/[C@@H](C)[C@H]1O[C@H](CO)[C@@H](O)C=C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 I13 compound treatment 0.25 0.271 0.64 0.375 0.384 1.05 0.107 0.142137305699482 0.292821705920848 1.1464 0.9047 3011273 CMLD2_000167 C=CC(=O)N1C(=O)c2ccccc2S1(=O)=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 I14 compound treatment 0.167 0.188 0.44 -0.059 -0.0501 -0.14 -0.032 0.0031373056994819 0.00646326594131324 0.1798 0.388 3131992 CMLD2_000168 C[C@H]1CC[C@H](N[C@@H]1c2ccc(C#Cc3ccccc3)cc2)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 I15 compound treatment -0.075 -0.0539 -0.13 0.125 0.134 0.37 -0.165 -0.129862694300518 -0.267534378067882 -0.0152 -0.0321 3011274 CMLD2_000169 CC(C)OC(=O)CC(NC(=O)OC(C)(C)C)c1ccccc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 I16 mock treatment 0.735 0.756 1.78 -0.048 -0.0391 -0.11 0.067 0.102137305699482 0.210416399451917 1.0865 0.6055 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 I17 compound treatment 0.143 0.164 0.39 0.043 0.0519 0.14 -0.316 -0.280862694300518 -0.578614409988097 -0.0288 -0.0405 3131993 CMLD2_000170 C[C@H]1OC=C2[C@H](O)C3O[C@@H]3/C(=N\OCc4ccccc4)/[C@@]52[C@H]6OC(C)[C@@H](C15)C7=C6[C@H](O)[C@H]8O[C@H]8C7=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 I18 compound treatment 0.133 0.154 0.36 -0.091 -0.0821 -0.23 0.75 0.785137305699482 1.61748700740891 1.013 0.6055 3011312 CMLD2_000171 CC(=O)OC[C@H]1O[C@@H](C=C[C@@H]1OC(=O)C)C#CCCc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 I19 compound treatment -0.125 -0.104 -0.24 0.0 0.00894 0.02 0.108 0.143137305699482 0.294881838582572 0.0433 0.1129 3131989 CMLD2_000172 CCCC[C@@H]1CN2[C@H]([C@H](C)CC[C@H]2C(=O)O1)c3ccc(Br)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 I20 compound treatment -0.316 -0.295 -0.69 -0.125 -0.116 -0.32 -0.036 -8.62694300518101E-4 -0.00177726470557985 -0.5856 -0.7671 3011257 CMLD2_000173 C[C@@H]1CC[C@@H]2N(C[C@H](O)CNC2=O)[C@H]1c3ccc(Br)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 I21 mock treatment -0.067 -0.0459 -0.11 0.042 0.0509 0.14 0.0 0.0351373056994819 0.072387511116458 0.0603 0.3156 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 I22 mock treatment 0.0 0.0211 0.05 -0.13 -0.121 -0.33 -0.308 -0.272862694300518 -0.562133348694311 -0.4879 -0.7448 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 I23 compound treatment -0.067 -0.0459 -0.11 0.19 0.199 0.55 -0.029 0.0061373056994819 0.0126436639264831 0.2606 0.4676 3132111 CMLD2_000174 C[C@@H]1CC[C@@H]2N([C@H]1c3ccc(NC(=O)C)cc3)C(=O)[C@@H]4CC[C@@H](C)[C@@H](N4C2=O)c5ccc(NC(=O)C)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 I24 compound treatment -0.192 -0.171 -0.4 0.0 0.00894 0.02 0.0 0.0351373056994819 0.072387511116458 -0.1761 -0.4304 3131703 CMLD2_000175 COC(=O)C1=C(C)N(Cc2ccccc2)[C@]3(O[C@]4([C@@H]5[C@H]3C(=O)N(C5=O)c6ccccc6)C(=O)OC)N([C@@H]1c7ccccc7)C4=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 J01 compound treatment -0.211 -0.19 -0.45 0.118 0.127 0.35 0.485 0.520137305699482 1.07155185205225 0.5621 0.4637 3132112 CMLD2_000176 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCC2CC(CC3(CCCC(COC(=O)NCCCN4CCCC4=O)O3)O2)OC(=O)NCc5cccc6ccccc56 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 J02 compound treatment -0.136 -0.115 -0.27 0.118 0.127 0.35 0.8 0.835137305699482 1.72049364049508 1.0387 0.5848 3011347 CMLD2_000177 COC(=O)[C@H](C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCCC(C)C)O2)O1)OC(=O)NCc3cccc4ccccc34 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 J03 compound treatment -0.138 -0.117 -0.27 -0.059 -0.0501 -0.14 -0.05 -0.0148626943005181 -0.0306191219697057 -0.2558 -0.828 3132113 CMLD2_000178 CCOC(=O)[C@H](CC(C)C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCCc3ccc(Cl)cc3)O2)O1)OC(=O)NCc4ccc5OCOc5c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 J04 compound treatment 0.269 0.29 0.68 -0.385 -0.376 -1.03 0.03 0.0651373056994819 0.134191490968156 -0.1251 -0.1004 3132114 CMLD2_000179 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCC2CC(CC3(CCCC(COC(=O)NCCOc4ccccc4)O3)O2)OC(=O)NCCc5ccc(F)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 J05 mock treatment -0.235 -0.214 -0.5 -0.032 -0.0231 -0.06 0.136 0.171137305699482 0.352565553110823 -0.1235 -0.2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 J06 mock treatment 0.2 0.221 0.52 0.111 0.12 0.33 0.211 0.246137305699482 0.507075502740069 0.7834 0.982 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 J07 compound treatment 0.0 0.0211 0.05 0.538 0.547 1.5 -0.128 -0.0928626943005181 -0.191309469584121 0.7859 0.5185 3011348 CMLD2_000180 CC(C)C[C@H](NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCc3ccccc3)O2)O1)OC(=O)NCc4cccc5ccccc45)C(=O)NCC(c6ccccc6)c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 J08 compound treatment 0.0 0.0211 0.05 -0.308 -0.299 -0.82 -0.444 -0.408862694300518 -0.842311390688676 -0.9321 -0.7914 3132115 CMLD2_000181 CO[C@H]1C[C@@H]2C[C@H](CC(CC(=O)O[C@H](C[C@@H]3CC[C@H](C)[C@@H](C1)O3)/C=C/CC(C)C)O2)OC(=O)\C=C/CCc4coc(\C=C/CNC(=O)OC)n4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 J09 compound treatment 0.118 0.139 0.33 -0.091 -0.0821 -0.23 -0.207 -0.171862694300518 -0.35405994986026 -0.1456 -0.2736 3011349 CMLD2_000182 C[C@@H]1CC[C@@H]2N(C[C@@H](COS(=O)(=O)c3ccc(C)cc3)OC2=O)[C@H]1c4ccc(Br)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 J10 compound treatment -0.056 -0.0349 -0.08 0.227 0.236 0.65 -0.059 -0.0238626943005181 -0.0491603159252152 0.2985 0.4556 3132116 CMLD2_000183 CO[C@@H](C(C)C)[C@@H](C)C1OC(=O)CC1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 J11 compound treatment 0.0 0.0211 0.05 0.08 0.0889 0.24 0.0 0.0351373056994819 0.072387511116458 0.2116 0.8147 3132117 CMLD2_000184 COC(=O)[C@@H]1[C@@H](c2ccccc2)[C@](Oc3ccccc3C1=O)(C(=O)OC)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 J12 compound treatment -0.105 -0.0839 -0.2 -0.049 -0.0401 -0.11 -0.045 -0.0098626943005181 -0.0203184586610893 -0.1892 -0.834 3011350 CMLD2_000185 CC(=NOCc1cccc(c1)c2cc(no2)c3ccccc3)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 J13 compound treatment 0.0 0.0211 0.05 0.118 0.127 0.35 -0.187 -0.151862694300518 -0.312857296625794 0.0494 0.1049 3132118 CMLD2_000186 CC(C)C(=O)N[C@@H]1CCCN1C(=O)/C=C/c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 J14 compound treatment -0.208 -0.187 -0.44 -0.118 -0.109 -0.3 0.0 0.0351373056994819 0.072387511116458 -0.385 -0.7171 3011352 CMLD2_000187 C[C@H]1CC[C@H](N[C@@H]1c2ccc(C=C)cc2)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 J15 compound treatment 0.333 0.354 0.83 0.111 0.12 0.33 0.174 0.209137305699482 0.430850594256308 0.92 0.9255 3132119 CMLD2_000188 CO[C@H](CO)COc1ccc(OC)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 J16 compound treatment 0.048 0.0691 0.16 -0.319 -0.31 -0.85 0.0 0.0351373056994819 0.072387511116458 -0.3562 -0.4093 3011353 CMLD2_000189 Oc1ccccc1C(=O)/C=C/c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 J17 compound treatment -0.352 -0.331 -0.78 0.111 0.12 0.33 0.346 0.381137305699482 0.785193412072711 0.1942 0.1683 3132120 CMLD2_000190 CC(=NOCc1ccc(cc1)c2cn(nn2)[C@@H]3COC[C@H]3O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 J18 compound treatment -0.294 -0.273 -0.64 -0.172 -0.163 -0.45 -0.158 -0.122862694300518 -0.253113449435819 -0.7754 -0.9425 3011354 CMLD2_000191 CC(=O)OC[C@H]1O[C@@H](C=C[C@@H]1OC(=O)C)C#CC(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 J19 compound treatment 0.133 0.154 0.36 0.357 0.366 1.01 3.14 3.17513730569948 3.27099059919873 2.6784 0.7783 3132121 CMLD2_000192 C[C@@H]1CC[C@@H]2N(CC(COCC=C)OC2=O)[C@H]1c3ccc(Br)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 J20 compound treatment 0.067 0.0881 0.21 -0.074 -0.0651 -0.18 0.0 0.0351373056994819 0.072387511116458 0.0583 0.2058 3011355 CMLD2_000193 CC(C)CCN1CCc2nc(c3ccccc3)c4C[C@H](C)OCc4c2C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 J21 mock treatment 0.056 0.0771 0.18 0.0 0.00894 0.02 0.059 0.0941373056994819 0.193935338158131 0.2309 0.8658 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 J22 mock treatment -0.316 -0.295 -0.69 0.0 0.00894 0.02 0.125 0.160137305699482 0.329904093831867 -0.1958 -0.2548 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 J23 compound treatment 0.167 0.188 0.44 0.04 0.0489 0.13 0.316 0.351137305699482 0.723389432221013 0.7508 0.8744 3132122 CMLD2_000194 C[C@@H]1CC[C@@H]2N([C@H]1c3cccc(Br)c3)C(=O)[C@@H]4CC[C@@H](C)[C@@H](N4C2=O)c5cccc(c5)N6CCOCC6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 J24 compound treatment 0.056 0.0771 0.18 -0.032 -0.0231 -0.06 -0.148 -0.112862694300518 -0.232512122818587 -0.0661 -0.2191 3132123 CMLD2_000195 CCC(=O)[C@@]1(O[C@@]23[C@H]4[C@@H]1CCOC4=O)C(=O)N3[C@@H](C(=C(C)N2Cc5ccccc5)C(=O)OC)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 K01 compound treatment -0.273 -0.252 -0.59 0.2 0.209 0.57 -0.154 -0.118862694300518 -0.244872918788926 -0.152 -0.1766 3132124 CMLD2_000196 CCOC(=O)[C@H](CC(C)C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCc3ccccc3)O2)O1)OC(=O)NCc4cccc5ccccc45 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 K02 compound treatment 0.292 0.313 0.74 -0.417 -0.408 -1.12 0.133 0.168137305699482 0.346385155125654 -0.0221 -0.0159 3011357 CMLD2_000197 COC(=O)[C@H](C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCC3CCCCC3)O2)O1)OC(=O)NCc4cccc5ccccc45 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 K03 compound treatment 0.0 0.0211 0.05 -0.439 -0.43 -1.18 -0.098 -0.0628626943005181 -0.129505489732423 -0.7283 -0.6122 3132125 CMLD2_000198 CCOC(=O)[C@H](CC(C)C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCCOC)O2)O1)OC(=O)NCc3ccc4OCOc4c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 K04 compound treatment -0.241 -0.22 -0.52 -0.242 -0.233 -0.64 -0.25 -0.214862694300518 -0.442645654314361 -0.9239 -0.9885 3132126 CMLD2_000199 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCC2CC(CC3(CCCC(COC(=O)NCC(c4ccccc4)c5ccccc5)O3)O2)OC(=O)NCCc6ccc(F)cc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 K05 compound treatment 0.667 0.688 1.62 -0.25 -0.241 -0.66 -0.014 0.0211373056994819 0.0435456538523322 0.5773 0.33 3011359 CMLD2_000200 COC(=O)[C@H](C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCc3ccccc3)O2)O1)OC(=O)NCCc4ccc(F)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 K06 compound treatment -0.062 -0.0409 -0.1 0.069 0.0779 0.21 0.074 0.109137305699482 0.22483732808398 0.1979 0.6089 3132127 CMLD2_000201 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCC2CC(CC3(CCCC(COC(=O)NCCc4ccccc4OC)O3)O2)OC(=O)NCCc5ccc(F)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 K07 mock treatment -0.2 -0.179 -0.42 -0.179 -0.17 -0.47 -0.252 -0.216862694300518 -0.446765919637807 -0.7707 -0.9991 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 K08 mock treatment -0.471 -0.45 -1.06 -0.415 -0.406 -1.12 -0.136 -0.100862694300518 -0.207790530877907 -1.3752 -0.8862 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 K09 compound treatment -0.125 -0.104 -0.24 4.233 4.24 4.67 0.048 0.0831373056994819 0.171273878879175 2.6519 0.5671 3011360 CMLD2_000202 COc1cccc(c1)[C@H](O)Cn2cc(nn2)c3ccc(CON=C(C)C)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 K10 compound treatment -0.067 -0.0459 -0.11 0.519 0.528 1.45 0.0 0.0351373056994819 0.072387511116458 0.817 0.561 3132128 CMLD2_000203 Cc1ccc2[nH]c3nc(CCCn4ccnc4c5ccccc5)nnc3c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 K11 compound treatment -0.353 -0.332 -0.78 0.0 0.00894 0.02 -0.077 -0.0418626943005181 -0.0862427038362341 -0.4864 -0.6189 3011361 CMLD2_000204 COC(=O)C1=C(C)[C@@H](O)[C@@H](C)[C@@H](O1)c2c(OC)c(OC)c(C)c(OC)c2OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 K12 compound treatment -0.158 -0.137 -0.32 0.161 0.17 0.47 -0.115 -0.0798626943005181 -0.164527744981719 -0.0113 -0.0191 3132129 CMLD2_000205 C[C@H]1OC=C2[C@H](OC(=O)C)[C@H]3O[C@H]3C(=O)[C@@]42[C@H]5OC(C)[C@@H]([C@H]14)C6=C5[C@H](O)[C@H]7O[C@H]7C6=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 K13 compound treatment -0.097 -0.0759 -0.18 0.167 0.176 0.48 -0.259 -0.223862694300518 -0.46118684826987 -0.0902 -0.1304 3011362 CMLD2_000206 CO[C@H]1C[C@@H]2C[C@H](O)CC(CC(=O)O[C@H](C[C@@H]3CC[C@H](C)[C@@H](C1)O3)/C=C/CC(C)C)O2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 K14 compound treatment 0.542 0.563 1.32 0.0 0.00894 0.02 -0.25 -0.214862694300518 -0.442645654314361 0.5234 0.3747 3011258 CMLD2_000207 CON(C)C(=O)c1nnc2c3ccccc3n(c2n1)S(=O)(=O)c4ccc(C)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 K15 mock treatment 0.095 0.116 0.27 0.343 0.352 0.97 -0.118 -0.0828626943005181 -0.170708142966888 0.6175 0.6058 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 K16 mock treatment -0.287 -0.266 -0.63 -0.086 -0.0771 -0.21 -0.159 -0.123862694300518 -0.255173582097543 -0.6307 -0.8909 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 K17 compound treatment 0.257 0.278 0.65 0.152 0.161 0.44 0.123 0.158137305699482 0.325783828508421 0.8212 0.9612 3132248 CMLD2_000208 CCN1C(=O)[C@H]2CC=C3[C@H]([C@H]2C1=O)[C@H](O)[C@@H]4O[C@@H]4C53OCCCO5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 K18 compound treatment 0.074 0.0951 0.22 0.0 0.00894 0.02 -0.103 -0.0678626943005181 -0.139806153041039 0.0627 0.2365 3011363 CMLD2_000209 COc1ccc(O[C@H]2C=C[C@H](O[C@@H]2CO)c3ccccc3)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 K19 compound treatment 0.136 0.157 0.37 -0.133 -0.124 -0.34 0.469 0.504137305699482 1.03858972946467 0.6162 0.534 3132249 CMLD2_000210 C[C@@H]1CC[C@@H]2N(CC(COC(=O)C(=C)C)OC2=O)[C@H]1c3ccc(Br)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 K20 compound treatment 0.056 0.0771 0.18 0.0 0.00894 0.02 -0.375 -0.339862694300518 -0.70016223702977 -0.2853 -0.3942 3011399 CMLD2_000211 CCCCc1nc2CCN(CCC(C)C)Cc2c3CO[C@@H](C)Cc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 K21 compound treatment 0.0 0.0211 0.05 -0.194 -0.185 -0.51 -0.05 -0.0148626943005181 -0.0306191219697057 -0.2826 -0.5521 3132250 CMLD2_000212 COC(=O)C1=C(C)N(Cc2ccccc2)C3=C4[C@H](C(=O)N(C4=O)c5ccccc5)[C@@](O)(C(=O)OC)C(=O)N3[C@@H]1c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 K22 compound treatment 0.0 0.0211 0.05 0.179 0.188 0.52 0.174 0.209137305699482 0.430850594256308 0.5756 0.8535 3011400 CMLD2_000213 C[C@@H]1CC[C@H](N[C@H]1c2ccc(cc2)c3ccco3)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 K23 mock treatment 0.0 0.0211 0.05 0.0 0.00894 0.02 -0.167 -0.131862694300518 -0.271654643391329 -0.114 -0.4111 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 K24 mock treatment 0.133 0.154 0.36 0.03 0.0389 0.11 0.0 0.0351373056994819 0.072387511116458 0.3129 0.813 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 L01 compound treatment -0.038 -0.0169 -0.04 0.5 0.509 1.4 0.174 0.209137305699482 0.430850594256308 1.0332 0.7058 3132251 CMLD2_000214 CCOC(=O)[C@H](CC(C)C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCCOc3ccccc3)O2)O1)OC(=O)NCc4cccc5ccccc45 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 L02 compound treatment -0.095 -0.0739 -0.17 0.029 0.0379 0.1 0.107 0.142137305699482 0.292821705920848 0.1289 0.362 3132252 CMLD2_000215 COC(=O)[C@H](C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCCCN3CCCC3=O)O2)O1)OC(=O)NCc4cccc5ccccc45 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 L03 compound treatment -0.037 -0.0159 -0.04 -0.03 -0.0211 -0.06 -0.116 -0.0808626943005181 -0.166587877643442 -0.1512 -0.8385 3011402 CMLD2_000216 CCOC(=O)[C@H](CC(C)C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCCC(C)C)O2)O1)OC(=O)NCc3ccc4OCOc4c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 L04 compound treatment -0.556 -0.535 -1.26 0.379 0.388 1.07 0.294 0.329137305699482 0.678066513663101 0.2804 0.1573 3132253 CMLD2_000217 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCC2CC(CC3(CCCC(COC(=O)NCCc4ccc(Cl)cc4)O3)O2)OC(=O)NCCc5ccc(F)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 L05 compound treatment 0.0 0.0211 0.05 0.0 0.00894 0.02 -0.056 -0.0208626943005181 -0.0429799179400454 0.0181 0.2574 3132254 CMLD2_000218 COC(=O)[C@H](C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCCOc3ccccc3)O2)O1)OC(=O)NCCc4ccc(F)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 L06 compound treatment -0.346 -0.325 -0.76 -0.219 -0.21 -0.58 -0.073 -0.0378626943005181 -0.078002173189341 -0.8195 -0.8529 3011403 CMLD2_000219 CCOC(=O)[C@H](CC(C)C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCCc3ccccc3OC)O2)O1)OC(=O)NCCc4ccc(F)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 L07 mock treatment -0.125 -0.104 -0.24 -0.109 -0.1 -0.27 -0.167 -0.131862694300518 -0.271654643391329 -0.4567 -0.9987 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 L08 mock treatment 0.0 0.0211 0.05 0.138 0.147 0.4 0.235 0.270137305699482 0.556518686621428 0.5831 0.8459 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 L09 compound treatment 0.105 0.126 0.3 -0.143 -0.134 -0.37 0.086 0.121137305699482 0.24955892002466 0.1027 0.1921 3132255 CMLD2_000220 C/C=C/C1=C(CO)[C@H](O)[C@H]2O[C@H]2[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 L10 compound treatment 0.2 0.221 0.52 0.231 0.24 0.66 0.086 0.121137305699482 0.24955892002466 0.8251 0.9417 3132256 CMLD2_000221 COc1ccc(cc1)c2ccc3N(CC(O)CN4CCCc5nc(C)c(C)cc45)CCCc3n2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 L11 compound treatment -0.048 -0.0269 -0.06 0.102 0.111 0.3 -0.229 -0.193862694300518 -0.399382868418172 -0.0911 -0.1799 3011404 CMLD2_000222 CCOC(=O)C1=NO[C@]2(C1)C=C(Br)C3(OCCCO3)[C@H]4O[C@H]42 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 L12 compound treatment -0.045 -0.0239 -0.06 0.321 0.33 0.91 0.033 0.0681373056994819 0.140371888953326 0.572 0.6224 3011405 CMLD2_000223 OC(CCc1ccccc1)C2=CCCC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 L13 compound treatment -0.042 -0.0209 -0.05 0.13 0.139 0.38 0.0 0.0351373056994819 0.072387511116458 0.2339 0.5971 3132257 CMLD2_000224 OC(CCc1ccccc1)C23OC3CCCC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 L14 compound treatment -0.217 -0.196 -0.46 -0.161 -0.152 -0.42 0.103 0.138137305699482 0.284581175273955 -0.343 -0.5014 3132258 CMLD2_000225 CCCNC(=O)OC[C@H]1O[C@@H](C=C[C@@H]1Oc2ccc(OC)cc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 L15 mock treatment -0.429 -0.408 -0.96 -0.031 -0.0221 -0.06 -0.229 -0.193862694300518 -0.399382868418172 -0.8196 -0.7872 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 L16 mock treatment -0.214 -0.193 -0.45 0.233 0.242 0.66 0.294 0.329137305699482 0.678066513663101 0.5133 0.4878 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 L17 compound treatment 0.167 0.188 0.44 0.0 0.00894 0.02 0.207 0.242137305699482 0.498834972093176 0.5577 0.8358 3011407 CMLD2_000226 C[C@H]1CC[C@@H]2N([C@@H]1c3ccccc3)C(=O)[C@@H](Cc4ccccc4)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 L18 compound treatment -0.006 0.0151 0.04 0.0 0.00894 0.02 -0.118 -0.0828626943005181 -0.170708142966888 -0.0638 -0.3625 3132259 CMLD2_000227 CC(=O)OC[C@H]1O[C@@H](C=C[C@@H]1OC(=O)C)C#Cc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 L19 compound treatment -0.087 -0.0659 -0.15 0.293 0.302 0.83 0.031 0.0661373056994819 0.13625162362988 0.4682 0.5476 3132260 CMLD2_000228 C[C@@H]1CC[C@@H]2N(CC(CN3C(=O)c4ccccc4C3=O)OC2=O)[C@H]1c5ccc(Br)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 L20 compound treatment 0.158 0.179 0.42 -0.1 -0.0911 -0.25 0.034 0.0691373056994819 0.142432021615049 0.1811 0.3548 3011408 CMLD2_000229 CC(C)CCN1CCc2nc(COc3ccccc3)c4C[C@H](C)OCc4c2C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 L21 compound treatment -0.053 -0.0319 -0.08 -0.281 -0.272 -0.75 -0.366 -0.330862694300518 -0.68162104307426 -0.8684 -0.8561 3132261 CMLD2_000230 COC(=O)C1=C(C)N(Cc2ccccc2)C3=C4[C@H](CCCC4=O)[C@@](O)(C(=O)OC)C(=O)N3[C@@H]1c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 L22 compound treatment -0.053 -0.0319 -0.08 -0.207 -0.198 -0.54 0.147 0.182137305699482 0.375227012389779 -0.1409 -0.2117 3011409 CMLD2_000231 C[C@H]1CC[C@H](N[C@@H]1c2ccc(C#CCN(C)C)cc2)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 L23 mock treatment 0.25 0.271 0.64 0.107 0.116 0.32 0.759 0.794137305699482 1.63602820136442 1.4967 0.8387 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 L24 mock treatment 0.048 0.0691 0.16 0.269 0.278 0.76 -0.086 -0.0508626943005181 -0.104783897791744 0.4743 0.602 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 M01 compound treatment -0.115 -0.0939 -0.22 0.0 0.00894 0.02 0.0 0.0351373056994819 0.072387511116458 -0.0715 -0.3061 3132262 CMLD2_000232 CCOC(=O)[C@H](CC(C)C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCc3cccc4ccccc34)O2)O1)OC(=O)NCCc5ccc(F)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 M02 compound treatment 0.435 0.456 1.07 -0.118 -0.109 -0.3 0.179 0.214137305699482 0.441151257564924 0.7012 0.5852 3132263 CMLD2_000233 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCC2CC(CC3(CCCC(COC(=O)NCc4ccccc4)O3)O2)OC(=O)NCc5ccc6OCOc6c5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 M03 compound treatment 0.0 0.0211 0.05 0.0 0.00894 0.02 0.125 0.160137305699482 0.329904093831867 0.2333 0.6975 3011410 CMLD2_000234 CCOC(=O)[C@H](CC(C)C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCC3CCCCC3)O2)O1)OC(=O)NCc4ccc5OCOc5c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 M04 compound treatment 0.114 0.135 0.32 0.05 0.0589 0.16 0.404 0.439137305699482 0.904681106452661 0.7993 0.822 3132264 CMLD2_000235 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCC2CC(CC3(CCCC(COC(=O)NCCC(C)C)O3)O2)OC(=O)NCCc4ccc(F)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 M05 compound treatment 0.375 0.396 0.93 0.037 0.0459 0.13 -0.119 -0.0838626943005181 -0.172768275628612 0.5111 0.5346 3132265 CMLD2_000236 COC(=O)[C@H](C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCC(c3ccccc3)c4ccccc4)O2)O1)OC(=O)NCCc5ccc(F)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 M06 compound treatment 0.194 0.215 0.51 0.212 0.221 0.61 0.16 0.195137305699482 0.402008736992182 0.8748 0.9865 3011411 CMLD2_000237 COC(=O)[C@H](C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCCc3ccccc3OC)O2)O1)OC(=O)NCCc4ccc(F)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 M07 compound treatment -0.295 -0.274 -0.64 0.043 0.0519 0.14 0.56 0.595137305699482 1.22606180168149 0.4183 0.3004 3132266 CMLD2_000238 CCOC(=O)[C@H](CC(C)C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCc3ccncc3)O2)O1)OC(=O)NCc4cccc5ccccc45 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 M08 compound treatment 0.235 0.256 0.6 -0.238 -0.229 -0.63 -0.15 -0.114862694300518 -0.236632388142033 -0.1521 -0.1685 3011412 CMLD2_000239 CC(C)[C@H](NC(=O)OC(C)(C)C)[C@@H](O)CC(=O)C(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 M09 mock treatment 0.133 0.154 0.36 0.107 0.116 0.32 -0.05 -0.0148626943005181 -0.0306191219697057 0.3756 0.7766 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 M10 mock treatment -0.067 -0.0459 -0.11 0.0 0.00894 0.02 0.348 0.383137305699482 0.789313677396158 0.4076 0.5114 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 M11 compound treatment 0.067 0.0881 0.21 -0.045 -0.0361 -0.1 0.167 0.202137305699482 0.416429665624245 0.3029 0.6369 3132389 CMLD2_000240 COC(=O)C/C=C/[C@@H](C)[C@H]1O[C@H](CO)[C@@H](O)C=C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 M12 compound treatment 0.292 0.313 0.74 0.05 0.0589 0.16 -0.143 -0.107862694300518 -0.22221145950997 0.3905 0.4966 3011413 CMLD2_000241 O=C1CCCC(C1)C2=CCCCC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 M13 mock treatment 0.174 0.195 0.46 -0.15 -0.141 -0.39 -0.067 -0.0318626943005181 -0.0656413772190014 0.0033 0.0055 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 M14 mock treatment -0.293 -0.272 -0.64 -0.231 -0.222 -0.61 -0.094 -0.0588626943005181 -0.12126495908553 -0.7916 -0.8872 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 M15 compound treatment -0.255 -0.234 -0.55 0.0 0.00894 0.02 0.032 0.0671373056994819 0.138311756291603 -0.2236 -0.3938 3132390 CMLD2_000242 Cc1cc2N(CC(O)CN3CCCc4nc(ccc34)c5ccc(Br)cc5)CCCCc2nc1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 M16 compound treatment -0.308 -0.287 -0.67 0.278 0.287 0.79 0.048 0.0831373056994819 0.171273878879175 0.1645 0.1563 3011415 CMLD2_000243 CCO[C@@H]([C@H](C)/C=C/CC(=O)OC)c1cc(OC)cc([N+](=O)[O-])c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 M17 mock treatment -0.178 -0.157 -0.37 1.386 1.39 3.24 0.167 0.202137305699482 0.416429665624245 1.8964 0.5773 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 M18 compound treatment -0.05 -0.0289 -0.07 0.886 0.895 2.46 0.395 0.430137305699482 0.886139912497152 1.8921 0.7236 3132391 CMLD2_000244 CC(=O)OC[C@H]1O[C@@H](C=C[C@@H]1OC(=O)C)C#CCC2CCCCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 M19 compound treatment 0.029 0.0501 0.12 0.0 0.00894 0.02 -0.16 -0.124862694300518 -0.257233714759266 -0.0663 -0.2333 3132392 CMLD2_000245 C[C@@H]1CC[C@@H]2N(CC(Cc3ccccc3)OC2=O)[C@H]1c4ccc(Br)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 M20 compound treatment 0.0 0.0211 0.05 -0.174 -0.165 -0.45 0.0 0.0351373056994819 0.072387511116458 -0.1914 -0.4143 3011466 CMLD2_000246 COc1ccc(cc1)c2nc3CCN(CCC(C)C)Cc3c4CO[C@@H](C)Cc24 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 M21 compound treatment 0.278 0.299 0.7 -0.132 -0.123 -0.34 -0.2 -0.164862694300518 -0.339639021228197 0.015 0.0176 3132393 CMLD2_000247 COC(=O)C1=C(C)N(Cc2ccccc2)C3=C4[C@H](CCOC4=O)[C@@](O)(C(=O)OC)C(=O)N3[C@@H]1c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 M22 compound treatment -0.1 -0.0789 -0.19 0.217 0.226 0.62 -0.086 -0.0508626943005181 -0.104783897791744 0.1908 0.2907 3011467 CMLD2_000248 C[C@H]1CC[C@H](N[C@@H]1c2cccc(c2)N3CCCC3=O)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 M23 compound treatment 0.133 0.154 0.36 0.143 0.152 0.42 0.136 0.171137305699482 0.352565553110823 0.6539 0.9972 3132394 CMLD2_000249 C[C@@H]1CC[C@@H]2N([C@H]1c3ccc(Br)cc3)C(=O)[C@@H]4CCCN4C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 M24 compound treatment 0.063 0.0841 0.2 -0.038 -0.0291 -0.08 0.0 0.0351373056994819 0.072387511116458 0.1099 0.4879 3132261 CMLD2_000250 COC(=O)C1=C(C)N(Cc2ccccc2)C3=C4[C@H](CCCC4=O)[C@@](O)(C(=O)OC)C(=O)N3[C@@H]1c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 N01 compound treatment 0.2 0.221 0.52 -0.059 -0.0501 -0.14 0.085 0.120137305699482 0.247498787362936 0.3638 0.6143 3132395 CMLD2_000251 CCOC(=O)[C@H](CC(C)C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCCc3ccc(Cl)cc3)O2)O1)OC(=O)NCc4cccc5ccccc45 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 N02 compound treatment 0.174 0.195 0.46 0.25 0.259 0.71 0.15 0.185137305699482 0.381407410374949 0.896 0.9648 3132396 CMLD2_000252 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCC2CC(CC3(CCCC(COC(=O)NCCOc4ccccc4)O3)O2)OC(=O)NCc5ccc6OCOc6c5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 N03 compound treatment 0.136 0.157 0.37 0.118 0.127 0.35 -0.1 -0.0648626943005181 -0.133625755055869 0.3376 0.6425 3011471 CMLD2_000253 CCOC(=O)[C@H](CC(C)C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCCCN3CCCC3=O)O2)O1)OC(=O)NCc4ccc5OCOc5c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 N04 compound treatment -0.148 -0.127 -0.3 -0.041 -0.0321 -0.09 0.32 0.355137305699482 0.731629962867906 0.1992 0.2506 3132397 CMLD2_000254 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCC2CC(CC3(CCCC(COC(=O)NCCOC)O3)O2)OC(=O)NCCc4ccc(F)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 N05 compound treatment 0.038 0.0591 0.14 -0.021 -0.0121 -0.03 -0.034 0.00113730569948189 0.00234300061786669 0.0625 0.4373 3011472 CMLD2_000255 COC(=O)[C@H](C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCCc3ccc(Cl)cc3)O2)O1)OC(=O)NCCc4ccc(F)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 N06 compound treatment 0.389 0.41 0.96 0.045 0.0539 0.15 0.0 0.0351373056994819 0.072387511116458 0.6844 0.6992 3132398 CMLD2_000256 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCC2CC(CC3(CCCC(COC(=O)NCc4cccc(c4)C(F)(F)F)O3)O2)OC(=O)NCc5cccc6ccccc56 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 N07 compound treatment -0.071 -0.0499 -0.12 -0.087 -0.0781 -0.21 -0.226 -0.190862694300518 -0.393202470433002 -0.4186 -0.9041 3132399 CMLD2_000257 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCC2CC(CC3(CCCC(COC(=O)NCc4ccc5OCOc5c4)O3)O2)OC(=O)NCc6cccc7ccccc67 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 N08 compound treatment -0.067 -0.0459 -0.11 -0.167 -0.158 -0.43 -0.045 -0.0098626943005181 -0.0203184586610893 -0.3248 -0.725 3011473 CMLD2_000258 Cc1ccc(cc1)S(=O)(=O)n2c3ccccc3c4nnc(nc24)C(=O)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 N09 mock treatment -0.056 -0.0349 -0.08 0.065 0.0739 0.2 -0.056 -0.0208626943005181 -0.0429799179400454 0.0451 0.202 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 N10 mock treatment -0.143 -0.122 -0.29 -0.036 -0.0271 -0.07 -0.056 -0.0208626943005181 -0.0429799179400454 -0.2333 -0.7794 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 N11 compound treatment -0.111 -0.0899 -0.21 -0.091 -0.0821 -0.23 0.105 0.140137305699482 0.288701440597402 -0.0856 -0.2023 3011475 CMLD2_000259 BrC1=CC(=C)[C@@H]2O[C@@H]2C31OCCCO3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 N12 compound treatment -0.087 -0.0659 -0.15 -0.129 -0.12 -0.33 0.957 0.992137305699482 2.04393446838563 0.9001 0.4335 3132400 CMLD2_000260 CCCCOC(OCCCC)C(O)CSc1ccc2ccccc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 N13 mock treatment -0.171 -0.15 -0.35 0.067 0.0759 0.21 0.115 0.150137305699482 0.309302767214635 0.0955 0.186 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 N14 mock treatment 0.24 0.261 0.61 0.176 0.185 0.51 0.591 0.626137305699482 1.28992591419491 1.3928 0.9185 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 N15 compound treatment 0.278 0.299 0.7 0.059 0.0679 0.19 -0.312 -0.276862694300518 -0.570373879341204 0.1847 0.1998 3011477 CMLD2_000261 COc1cccc(c1)[C@@H]2Oc3ccc(Br)cc3C(=O)[C@H]2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 N16 compound treatment 0.121 0.142 0.33 -0.053 -0.0441 -0.12 0.25 0.285137305699482 0.587420676547277 0.4623 0.6732 3132401 CMLD2_000262 CO[C@@H](C(C)C)[C@@H](C)C1OC1CC(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 N17 compound treatment 0.207 0.228 0.54 0.261 0.27 0.74 -0.068 -0.0328626943005181 -0.0677015098807247 0.699 0.7614 4845 CMLD2_000263 COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(O[C@]2([C@@H]1c4ccccc4)c5ccc(OC)cc5)cc(OC)cc3OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 N18 compound treatment -0.346 -0.325 -0.76 -0.16 -0.151 -0.42 -0.167 -0.131862694300518 -0.271654643391329 -0.8377 -0.9194 3011479 CMLD2_000264 CCCCC#C[C@H]1O[C@H](COC(=O)OCC)[C@@H](Oc2cc(OC)c(OC)c(OC)c2)C=C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 N19 compound treatment -0.056 -0.0349 -0.08 0.524 0.533 1.46 0.019 0.0541373056994819 0.1115300316892 0.8625 0.5864 3132403 CMLD2_000265 C[C@H]1CC[C@@H]2N(CC(COc3ccc(cc3)C(C)(C)C)OC2=O)[C@@H]1c4ccc(Br)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 N20 compound treatment -0.261 -0.24 -0.56 0.0 0.00894 0.02 -0.179 -0.143862694300518 -0.296376235332008 -0.4827 -0.7568 3011480 CMLD2_000266 C[C@H]1Cc2c(nc3CCN(CCOc4ccccc4)Cc3c2CO1)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 N21 compound treatment -0.059 -0.0379 -0.09 -0.16 -0.151 -0.42 -0.286 -0.250862694300518 -0.516810430136398 -0.5895 -0.8814 3132404 CMLD2_000267 COC(=O)C1=C(C)N(Cc2ccccc2)C3=C([C@H](c4ccccc4)[C@@](O)(C(=O)OC)C(=O)N3[C@@H]1c5ccccc5)C(=O)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 N22 compound treatment 0.0 0.0211 0.05 -0.174 -0.165 -0.45 -0.091 -0.0558626943005181 -0.11508456110036 -0.2996 -0.6367 3011481 CMLD2_000268 C[C@@H]1CC[C@H](N[C@H]1c2ccc(NC(=O)C)cc2)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 N23 compound treatment 0.133 0.154 0.36 0.262 0.271 0.74 -0.03 0.0051373056994819 0.0105835312647598 0.6453 0.7792 3132405 CMLD2_000269 COc1cccc(c1)[C@@H]2[C@@H](C)CC[C@@H]3N2C(=O)[C@H](C(C)C)N(C)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 N24 compound treatment -0.167 -0.146 -0.34 0.19 0.199 0.55 -0.1 -0.0648626943005181 -0.133625755055869 0.0403 0.0612 3131577 CMLD2_000270 COC(=O)C1=C(C)N(Cc2ccccc2)[C@]3(O[C@]4([C@@H]5[C@H]3C(=O)N(C)C5=O)C(=O)OC)N([C@@H]1c6ccccc6)C4=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 O01 compound treatment 0.217 0.238 0.56 0.05 0.0589 0.16 -0.103 -0.0678626943005181 -0.139806153041039 0.3362 0.5607 3132406 CMLD2_000271 CCOC(=O)[C@H](CC(C)C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCCOC)O2)O1)OC(=O)NCc3cccc4ccccc34 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 O02 compound treatment -0.208 -0.187 -0.44 0.031 0.0399 0.11 0.455 0.490137305699482 1.00974787220055 0.3925 0.3547 3132407 CMLD2_000272 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCC2CC(CC3(CCCC(COC(=O)NCC(c4ccccc4)c5ccccc5)O3)O2)OC(=O)NCc6ccc7OCOc7c6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 O03 compound treatment -0.143 -0.122 -0.29 0.3 0.309 0.85 -0.086 -0.0508626943005181 -0.104783897791744 0.2641 0.2927 3011482 CMLD2_000273 COC(=O)[C@H](C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCc3ccccc3)O2)O1)OC(=O)NCc4ccc5OCOc5c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 O04 compound treatment -0.333 -0.312 -0.73 0.4 0.409 1.12 1.026 1.06113730569948 2.15915130118757 1.4717 0.5789 3132527 CMLD2_000274 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCC2CC(CC3(CCCC(COC(=O)NCC4CCCCC4)O3)O2)OC(=O)NCCc5ccc(F)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 O05 compound treatment 0.269 0.29 0.68 0.0 0.00894 0.02 -0.25 -0.214862694300518 -0.442645654314361 0.1527 0.1876 3011483 CMLD2_000275 COCCNC(=O)OCC1CCCC2(CC(CC(CCC(=O)N[C@@H](C)C(=O)OC)O2)OC(=O)NCCc3ccc(F)cc3)O1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 O06 compound treatment -0.452 -0.431 -1.01 -0.394 -0.385 -1.06 -0.179 -0.143862694300518 -0.296376235332008 -1.3672 -0.9146 3132528 CMLD2_000276 CCOC(=O)[C@H](CC(C)C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCc3cccc(c3)C(F)(F)F)O2)O1)OC(=O)NCc4cccc5ccccc45 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 O07 compound treatment -0.115 -0.0939 -0.22 0.343 0.352 0.97 -0.203 -0.167862694300518 -0.345819419213367 0.2312 0.22 3011485 CMLD2_000277 COc1ccc2C(=O)[C@@H](O)[C@@H](Oc2c1)c3cccc(c3)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 O08 compound treatment 0.0 0.0211 0.05 0.212 0.221 0.61 0.091 0.126137305699482 0.259859583333276 0.5292 0.7991 3132529 CMLD2_000278 CCCC[C@@H]1CN2[C@@H]([C@@H](C)CC[C@H]2C(=O)O1)c3ccc(Br)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 O09 compound treatment 0.0 0.0211 0.05 0.033 0.0419 0.12 0.087 0.122137305699482 0.251619052686383 0.2405 0.8553 3011486 CMLD2_000279 COC(=O)[C@H]1O[C@H]([C@H](C)[C@@H](O)[C@H]1C)c2c(OC)c(OC)c(C)c(OC)c2OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 O10 compound treatment -0.056 -0.0349 -0.08 -0.207 -0.198 -0.54 -0.217 -0.181862694300518 -0.374661276477493 -0.5779 -0.868 3132530 CMLD2_000280 OC(CCCCBr)C1=CCCCC1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 O11 mock treatment -0.136 -0.115 -0.27 0.231 0.24 0.66 -0.13 -0.0948626943005181 -0.195429734907568 0.1118 0.1513 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 O12 mock treatment -0.167 -0.146 -0.34 0.154 0.163 0.45 -0.074 -0.0388626943005181 -0.0800623058510643 0.0141 0.0248 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 O13 compound treatment 0.136 0.157 0.37 -0.15 -0.141 -0.39 -0.194 -0.158862694300518 -0.327278225257857 -0.1993 -0.3176 3132531 CMLD2_000281 COC(=O)C/C=C/[C@H](C)[C@@H](OCc1ccccc1Br)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 O14 compound treatment 0.35 0.371 0.87 0.222 0.231 0.63 -0.048 -0.0128626943005181 -0.0264988566462592 0.8551 0.7921 3011535 CMLD2_000282 COCOc1cc(OC)ccc1C(=O)/C=C/c2ccc3OCOc3c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 O15 compound treatment -0.208 -0.187 -0.44 0.059 0.0679 0.19 0.0 0.0351373056994819 0.072387511116458 -0.1042 -0.2158 3132532 CMLD2_000283 Nc1ccccc1C(=O)/C=C/c2ccc3OCOc3c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 O16 compound treatment 0.214 0.235 0.55 -0.217 -0.208 -0.57 -0.096 -0.0608626943005181 -0.125385224408976 -0.0831 -0.1032 3131858 CMLD2_000284 COC(=O)C/C=C/[C@@H](C)[C@@H](CO)NS(=O)(=O)c1ccc(C)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 O17 mock treatment 0.5 0.521 1.23 -0.067 -0.0581 -0.16 0.125 0.160137305699482 0.329904093831867 0.8061 0.63 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 O18 compound treatment -0.296 -0.275 -0.65 0.25 0.259 0.71 -0.2 -0.164862694300518 -0.339639021228197 -0.1586 -0.1556 3011536 CMLD2_000285 OC[C@H]1O[C@@H](C=C[C@@H]1O)C#Cc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 O19 compound treatment 0.071 0.0921 0.22 0.2 0.209 0.57 0.391 0.426137305699482 0.877899381850258 0.9634 0.8995 3132533 CMLD2_000286 C[C@H]1CC[C@@H]2N(C[C@H](COS(=O)(=O)c3ccc(C)cc3)OC2=O)[C@@H]1c4ccc(Br)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 O20 compound treatment 0.188 0.209 0.49 0.028 0.0369 0.1 -0.111 -0.0758626943005181 -0.156287214334825 0.2524 0.4798 3011537 CMLD2_000287 C[C@H]1Cc2c(COc3ccccc3)nc4CCN(CCOc5ccccc5)Cc4c2CO1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 O21 compound treatment 0.059 0.0801 0.19 -0.143 -0.134 -0.37 0.294 0.329137305699482 0.678066513663101 0.2876 0.3621 3132534 CMLD2_000288 COC(=O)C1=C(C)N(Cc2ccccc2)C3=C([C@H](c4ccccc4)[C@@](O)(C(=O)OC)C(=O)N3[C@@H]1c5ccccc5)C(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 O22 compound treatment -0.111 -0.0899 -0.21 0.148 0.157 0.43 0.375 0.410137305699482 0.844937259262686 0.6147 0.6325 3011538 CMLD2_000289 C[C@@H]1CC[C@H](N[C@H]1c2cccc(c2)N3CCOCC3)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 O23 compound treatment 0.0 0.0211 0.05 -0.083 -0.0741 -0.2 0.105 0.140137305699482 0.288701440597402 0.0779 0.2183 3132535 CMLD2_000290 CCN1C(=C([C@H](N2C(=O)[C@@](O)([C@H](C(=C12)C(=O)c3ccccc3)c4ccccc4)C(=O)OC)c5ccccc5)C(=O)OC)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 O24 compound treatment 0.118 0.139 0.33 0.138 0.147 0.4 0.05 0.0851373056994819 0.175394144202622 0.5233 0.954 3132250 CMLD2_000291 COC(=O)C1=C(C)N(Cc2ccccc2)C3=C4[C@H](C(=O)N(C4=O)c5ccccc5)[C@@](O)(C(=O)OC)C(=O)N3[C@@H]1c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 P01 compound treatment -0.304 -0.283 -0.67 0.083 0.0919 0.25 -0.16 -0.124862694300518 -0.257233714759266 -0.3869 -0.5111 3132536 CMLD2_000292 CCOC(=O)[C@H](CC(C)C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCCC(C)C)O2)O1)OC(=O)NCc3cccc4ccccc34 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 P02 compound treatment 0.043 0.0641 0.15 -0.097 -0.0881 -0.24 0.742 0.777137305699482 1.60100594611513 0.8717 0.5361 3132537 CMLD2_000293 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCC2CC(CC3(CCCC(COC(=O)NCCc4ccc(Cl)cc4)O3)O2)OC(=O)NCc5ccc6OCOc6c5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 P03 compound treatment -0.16 -0.139 -0.33 0.167 0.176 0.48 -0.059 -0.0238626943005181 -0.0491603159252152 0.0621 0.1061 3011540 CMLD2_000294 COC(=O)[C@H](C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCCOc3ccccc3)O2)O1)OC(=O)NCc4ccc5OCOc5c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 P04 compound treatment 0.034 0.0551 0.13 0.138 0.147 0.4 -0.121 -0.0858626943005181 -0.176888540952058 0.2058 0.448 3132538 CMLD2_000295 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCC2CC(CC3(CCCC(COC(=O)NCCCN4CCCC4=O)O3)O2)OC(=O)NCCc5ccc(F)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 P05 compound treatment 0.591 0.612 1.44 0.1 0.109 0.3 -0.069 -0.0338626943005181 -0.0697616425424479 0.9639 0.6547 3011541 CMLD2_000296 COC(=O)[C@H](C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCCC(C)C)O2)O1)OC(=O)NCCc3ccc(F)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 P06 compound treatment 0.292 0.313 0.74 0.0 0.00894 0.02 -0.051 -0.0158626943005181 -0.032679254631429 0.4206 0.5701 3132539 CMLD2_000297 COC(=O)[C@H](C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCc3cccc(c3)C(F)(F)F)O2)O1)OC(=O)NCc4cccc5ccccc45 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 P07 compound treatment 0.1 0.121 0.28 0.242 0.251 0.69 -0.294 -0.258862694300518 -0.533291491430185 0.2547 0.2777 3011542 CMLD2_000298 CCN(CC)CC(O)CN1CCCCc2nc(C)c(C)cc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 P08 compound treatment 0.0 0.0211 0.05 0.214 0.223 0.61 -0.074 -0.0388626943005181 -0.0800623058510643 0.3361 0.5423 3131847 CMLD2_000299 C[C@@H]1CN2[C@H]([C@H](C)CC[C@H]2C(=O)O1)c3ccc(Br)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 P09 compound treatment 0.0 0.0211 0.05 -0.278 -0.269 -0.74 -0.422 -0.386862694300518 -0.796988472130764 -0.8583 -0.7887 3132540 CMLD2_000300 C[C@H]1OC=C2[C@@H](O)[C@H]3O[C@H]3C(=O)[C@@]42[C@H]5O[C@H](C)[C@@H]([C@H]14)C6=C5[C@@H](O)[C@H]7O[C@H]7C6=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 P10 compound treatment 0.053 0.0741 0.17 -0.154 -0.145 -0.4 0.276 0.311137305699482 0.640984125752082 0.2406 0.3106 3011543 CMLD2_000301 COCOc1ccc(Br)cc1C(=O)/C=C/c2ccc3OCOc3c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 P11 mock treatment -0.136 -0.115 -0.27 0.103 0.112 0.31 0.645 0.680137305699482 1.40117307792797 0.8305 0.5689 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 P12 mock treatment 0.05 0.0711 0.17 -0.192 -0.183 -0.5 -0.108 -0.0728626943005181 -0.150106816349656 -0.2805 -0.5091 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 P13 compound treatment -0.087 -0.0659 -0.15 -0.1 -0.0911 -0.25 -0.179 -0.143862694300518 -0.296376235332008 -0.405 -0.9697 3132541 CMLD2_000302 COC(OC)[C@@H](C)[C@H](OC)[C@@H](C)[C@H](OC)c1ccccc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 P14 compound treatment 0.0 0.0211 0.05 -0.179 -0.17 -0.47 -0.13 -0.0948626943005181 -0.195429734907568 -0.3539 -0.6954 3011544 CMLD2_000303 CC(C)c1ccc(C)n1C(=O)OC(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 P15 compound treatment 0.045 0.0661 0.16 0.357 0.366 1.01 0.033 0.0681373056994819 0.140371888953326 0.7514 0.7315 3011545 CMLD2_000304 Brc1ccc(cc1)[C@@H]2OC(=O)C[C@@H]2c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 P16 compound treatment 0.069 0.0901 0.21 0.083 0.0919 0.25 0.306 0.341137305699482 0.70278810560378 0.674 0.8682 3132542 CMLD2_000305 COC(=O)[C@H]1[C@@H](C(=O)[C@]2(O)c3ccccc3O[C@@]12c4ccccc4)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 P17 mock treatment -0.148 -0.127 -0.3 0.104 0.113 0.31 0.0 0.0351373056994819 0.072387511116458 0.0486 0.1114 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 P18 compound treatment -0.133 -0.112 -0.26 -0.2 -0.191 -0.52 -0.154 -0.118862694300518 -0.244872918788926 -0.5964 -0.9374 3132543 CMLD2_000306 COc1ccc(O[C@@H]2[C@H](O)CO[C@H]2/C=C/c3ccccc3)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 P19 compound treatment -0.042 -0.0209 -0.05 0.069 0.0779 0.21 1.955 1.99013730569948 2.82436276185071 1.7259 0.6092 3011546 CMLD2_000307 C[C@@H]1CCC2N(C[C@H](O)CN(Cc3ccccc3)C2=O)[C@H]1c4ccc(Br)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 P20 compound treatment 0.0 0.0211 0.05 -0.1 -0.0911 -0.25 -0.161 -0.125862694300518 -0.259293847420989 -0.2655 -0.7299 3132544 CMLD2_000308 CCCCc1nc2CCN(CCOc3ccccc3)Cc2c4CO[C@@H](C)Cc14 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 P21 compound treatment -0.167 -0.146 -0.34 -0.235 -0.226 -0.62 0.182 0.217137305699482 0.447331655550094 -0.2985 -0.3558 3131978 CMLD2_000309 COC(=O)C1=C(C)N(Cc2ccccc2)C3=C(C[C@@](O)(C(=O)OC)C(=O)N3[C@@H]1c4ccccc4)C(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 P22 compound treatment 0.053 0.0741 0.17 -0.129 -0.12 -0.33 -0.167 -0.131862694300518 -0.271654643391329 -0.2466 -0.5344 3011547 CMLD2_000310 COCC#Cc1ccc(cc1)[C@@H]2N[C@@H](CC[C@H]2C)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 P23 compound treatment 0.737 0.758 1.78 0.175 0.184 0.51 -0.088 -0.0528626943005181 -0.10890416311519 1.2586 0.6778 3132545 CMLD2_000311 COc1cccc(c1)[C@@H]2[C@@H](C)CC[C@@H]3N2C(=O)[C@@H]4CC[C@H](C)[C@H](N4C3=O)c5cccc(OC)c5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2109 P24 compound treatment -0.15 -0.129 -0.3 -0.241 -0.232 -0.64 0.0 0.0351373056994819 0.072387511116458 -0.5014 -0.7064 3132534 CMLD2_000312 COC(=O)C1=C(C)N(Cc2ccccc2)C3=C([C@H](c4ccccc4)[C@@](O)(C(=O)OC)C(=O)N3[C@@H]1c5ccccc5)C(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 A01 compound treatment 0.136 0.157 0.37 -0.1 -0.0911 -0.25 -0.042 -0.00686269430051811 -0.0141380606759195 0.0608 0.1361 3132546 CMLD2_000313 O[C@@H]1C/C(=N\OCc2ccccc2)/[C@H]3CC[C@@H]4[C@H]([C@H]3[C@@H]1O)C(=O)N(Cc5ccccc5)C4=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 A02 compound treatment 0.424 0.445 1.05 -0.091 -0.0821 -0.23 -0.203 -0.167862694300518 -0.345819419213367 0.2747 0.2441 3011548 CMLD2_000314 CCOC(=O)N/N=C/1\C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@@H]21)C(=O)N(C3=O)c4ccc(F)cc4F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 A03 compound treatment -0.045 -0.0239 -0.06 0.056 0.0649 0.18 -0.047 -0.0118626943005181 -0.0244387239845359 0.0565 0.2993 3130471 CMLD2_000315 CC(C)CO/N=C/1\C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@H]21)C(=O)N(C3=O)c4ccc(F)cc4F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 A04 compound treatment 0.75 0.771 1.81 0.0 0.00894 0.02 0.0 0.0351373056994819 0.072387511116458 1.1033 0.6077 3130472 CMLD2_000316 COc1ccc(COC(=O)N/N=C/2\C[C@@H](O)[C@@H](O)[C@@H]3[C@H]4[C@@H](CC[C@@H]32)C(=O)N(C4=O)c5cccc(Oc6ccccc6)c5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 A05 compound treatment 0.107 0.128 0.3 0.364 0.373 1.02 0.185 0.220137305699482 0.453512053535264 1.0275 0.8854 3011549 CMLD2_000317 CC(=CCC/C(=C/CO\N=C\1/C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@H]21)C(=O)N(C3=O)c4cccc(Oc5ccccc5)c4)/C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 A06 compound treatment -0.091 -0.0699 -0.16 -0.263 -0.254 -0.7 0.457 0.492137305699482 1.01386813752399 0.0874 0.0704 3011597 CMLD2_000318 O[C@@H]1C/C(=N\NC(=O)OCc2ccccc2)/[C@@H]3CC[C@@H]4[C@H]([C@H]3[C@@H]1O)C(=O)N(Cc5ccc6OCOc6c5)C4=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 A07 compound treatment -0.375 -0.354 -0.83 -0.15 -0.141 -0.39 -0.214 -0.178862694300518 -0.368480878492323 -0.9172 -0.9269 3130473 CMLD2_000319 C[C@H](N1C(=O)[C@@H]2CC[C@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/OCCCC#C)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 A08 compound treatment -0.24 -0.219 -0.51 0.25 0.259 0.71 -0.15 -0.114862694300518 -0.236632388142033 -0.0231 -0.0254 3010878 CMLD2_000320 OC[C@H]1O[C@@H](O/N=C/2\C[C@@H](O)[C@@H](O)[C@@H]3[C@H]4[C@@H](CC[C@H]32)C(=O)N(C[C@@H]5CCCO5)C4=O)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 A09 compound treatment -0.048 -0.0269 -0.06 -0.187 -0.178 -0.49 -0.065 -0.0298626943005181 -0.0615211118955548 -0.3545 -0.7131 3130474 CMLD2_000321 CCOC(=O)CCN1C(=O)[C@@H]2CC[C@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/OC[C@@H](O)COCc4ccco4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 A10 compound treatment 0.0 0.0211 0.05 -0.043 -0.0341 -0.09 0.217 0.252137305699482 0.519436298710409 0.2746 0.5179 3010879 CMLD2_000322 CC(C)(C)N1C(=O)[C@@H]2CC[C@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/NC(=O)OCc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 A11 compound treatment -0.2 -0.179 -0.42 0.2 0.209 0.57 -0.115 -0.0798626943005181 -0.164527744981719 -0.0065 -0.0089 3130475 CMLD2_000323 CC(C)CO/N=C/1\C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@H]21)C(=O)N(C3=O)C(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 A12 compound treatment 0.133 0.154 0.36 -0.182 -0.173 -0.48 -0.19 -0.154862694300518 -0.319037694610964 -0.2494 -0.368 3130476 CMLD2_000324 O[C@@H](COCc1ccco1)CO/N=C/2\C[C@@H](O)[C@@H](O)[C@@H]3[C@H]4[C@@H](CC[C@@H]32)C(=O)N(C5CCCCC5)C4=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 A13 mock treatment 0.167 0.188 0.44 0.0 0.00894 0.02 -0.182 -0.146862694300518 -0.302556633317178 0.095 0.177 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 A14 mock treatment 0.815 0.836 1.97 -0.059 -0.0501 -0.14 -0.189 -0.153862694300518 -0.316977561949241 0.8732 0.4372 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 A15 compound treatment -0.092 -0.0709 -0.17 -0.059 -0.0501 -0.14 -0.315 -0.279862694300518 -0.576554277326374 -0.5086 -0.8259 3010880 CMLD2_000325 O[C@@H](COCc1ccco1)CO/N=C/2\[C@H]3O[C@H]3[C@@H](O)[C@H]4[C@@H]2CCn5n4c(=O)n(c6ccccc6)c5=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 A16 compound treatment 0.231 0.252 0.59 -0.1 -0.0911 -0.25 -0.074 -0.0388626943005181 -0.0800623058510643 0.1517 0.2339 3130477 CMLD2_000326 CC(C)CO/N=C/1\[C@H]2O[C@H]2[C@@H](O)[C@H]3[C@@H]1CCn4n3c(=O)n(Cc5cc6OCOc6cc5Cl)c4=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 A17 compound treatment -0.25 -0.229 -0.54 0.405 0.414 1.14 0.258 0.293137305699482 0.603901737841063 0.6945 0.4975 3010881 CMLD2_000327 O[C@@H]1[C@@H]2O[C@@H]2C(=O)C3=CC[C@@H]4[C@H]([C@@H]13)C(=O)N(C5CCCCC5)C4=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 A18 compound treatment 0.368 0.389 0.92 0.525 0.534 1.47 -0.389 -0.353862694300518 -0.729004094293896 0.9547 0.5087 3130478 CMLD2_000328 CCOC(=O)CCN1C(=O)[C@@H]2CC[C@H]3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)CC3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 A19 compound treatment -0.03 -0.00888 -0.02 -0.25 -0.241 -0.66 -0.022 0.0131373056994819 0.027064592558546 -0.3789 -0.5712 3130479 CMLD2_000329 O[C@@H]1C=CC(=O)[C@@H]2CC[C@@H]3[C@H]([C@@H]12)C(=O)N(C3=O)c4cccc(Oc5ccccc5)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 A20 compound treatment -0.222 -0.201 -0.47 -0.25 -0.241 -0.66 0.0 0.0351373056994819 0.072387511116458 -0.6135 -0.751 3010882 CMLD2_000330 C[C@H]1COC(=O)[C@H](C)NC(=O)[C@@H](C)COC(=O)[C@H](C)NC1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 A21 compound treatment 0.167 0.188 0.44 0.304 0.313 0.86 -0.094 -0.0588626943005181 -0.12126495908553 0.6819 0.6997 3130480 CMLD2_000331 C[C@H]/1COC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)COC(=O)C\C=C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 A22 compound treatment 0.188 0.209 0.49 -0.13 -0.121 -0.33 -0.043 -0.0078626943005181 -0.0161981933376428 0.0826 0.1391 3010883 CMLD2_000332 CO[C@H]1COC(=O)[C@@H]2CCCN2C(=O)C/C=C/[C@@H](C)[C@@H](COC(=O)[C@@H](OCc3ccccc3)\C=C\[C@@H]1C)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 A23 compound treatment -0.286 -0.265 -0.62 -0.308 -0.299 -0.82 -0.2 -0.164862694300518 -0.339639021228197 -1.0303 -0.9489 3130481 CMLD2_000333 CO[C@H]1COC(=O)C/C=C/[C@H](C)COC(=O)[C@@H](OCc2ccccc2)\C=C\[C@@H]1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 A24 compound treatment 0.125 0.146 0.34 -0.304 -0.295 -0.81 -0.2 -0.164862694300518 -0.339639021228197 -0.4657 -0.4934 3130482 CMLD2_000334 C[C@@H]1/C=C/CC(=O)OC[C@H]2O[C@@H](C=C[C@@H]2O)[C@H](C)/C=C/CC(=O)OC[C@H]3O[C@H]1C=C[C@@H]3O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 B01 compound treatment -0.321 -0.3 -0.71 0.133 0.142 0.39 -0.042 -0.00686269430051811 -0.0141380606759195 -0.1903 -0.236 3010884 CMLD2_000335 CC(C)CO/N=C/1\C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@@H]21)C(=O)N(Cc4ccccc4)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 B02 compound treatment 0.16 0.181 0.43 0.059 0.0679 0.19 0.292 0.327137305699482 0.673946248339654 0.7429 0.9072 3130483 CMLD2_000336 COc1ccc(COC(=O)N/N=C/2\C[C@@H](O)[C@@H](O)[C@@H]3[C@H]4[C@@H](CC[C@@H]32)C(=O)N(C4=O)c5ccc(F)cc5F)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 B03 compound treatment 0.0 0.0211 0.05 -0.294 -0.285 -0.78 -0.208 -0.172862694300518 -0.356120082521983 -0.6291 -0.73 3130484 CMLD2_000337 CC(=CCC/C(=C/CO\N=C\1/C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@H]21)C(=O)N(C3=O)c4ccc(F)cc4F)/C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 B04 compound treatment 0.433 0.454 1.07 0.111 0.12 0.33 -0.186 -0.150862694300518 -0.310797163964071 0.6276 0.5409 3010885 CMLD2_000338 O[C@@H]1C/C(=N\NC(=O)OCc2ccccc2)/[C@H]3CC[C@@H]4[C@H]([C@H]3[C@@H]1O)C(=O)N(C4=O)c5cccc(Oc6ccccc6)c5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 B05 compound treatment -0.111 -0.0899 -0.21 0.043 0.0519 0.14 -0.135 -0.0998626943005181 -0.205730398216184 -0.1585 -0.4835 3130485 CMLD2_000339 O[C@@H]1C/C(=N\OCCCC#C)/[C@@H]2CC[C@@H]3[C@H]([C@H]2[C@@H]1O)C(=O)N(C3=O)c4cccc(Oc5ccccc5)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 B06 compound treatment -0.111 -0.0899 -0.21 0.154 0.163 0.45 0.529 0.564137305699482 1.16219768916807 0.8074 0.6391 3010886 CMLD2_000340 OC[C@H]1O[C@@H](O/N=C/2\C[C@@H](O)[C@@H](O)[C@@H]3[C@H]4[C@@H](CC[C@H]32)C(=O)N(Cc5ccc6OCOc6c5)C4=O)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 B07 compound treatment -0.526 -0.505 -1.19 -0.238 -0.229 -0.63 -0.054 -0.0188626943005181 -0.0388596526165988 -1.0715 -0.7968 3130486 CMLD2_000341 C[C@H](N1C(=O)[C@@H]2CC[C@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/OC[C@@H](O)COCc4ccco4)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 B08 compound treatment 0.882 0.903 2.12 0.364 0.373 1.02 0.061 0.0961373056994819 0.198055603481578 1.9326 0.8164 3130487 CMLD2_000342 C[C@H](N1C(=O)[C@@H]2CC[C@@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/OCc4ccccc4)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 B09 compound treatment -0.235 -0.214 -0.5 -0.13 -0.121 -0.33 -0.333 -0.297862694300518 -0.613636665237392 -0.8368 -0.9726 3010887 CMLD2_000343 CCOC(=O)CCN1C(=O)[C@@H]2CC[C@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/NC(=O)OCC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 B10 compound treatment -0.187 -0.166 -0.39 0.0 0.00894 0.02 -0.25 -0.214862694300518 -0.442645654314361 -0.4667 -0.7902 3130488 CMLD2_000344 CC(C)(C)N1C(=O)[C@@H]2CC[C@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 B11 compound treatment 0.059 0.0801 0.19 -0.138 -0.129 -0.35 0.176 0.211137305699482 0.434970859579754 0.1552 0.2622 3010888 CMLD2_000345 CC(=CCC/C(=C/CO\N=C\1/C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@H]21)C(=O)N(C3=O)C(C)(C)C)/C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 B12 compound treatment -0.087 -0.0659 -0.15 -0.125 -0.116 -0.32 0.0 0.0351373056994819 0.072387511116458 -0.2318 -0.6406 3130489 CMLD2_000346 CCOC(=O)N/N=C/1\C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@@H]21)C(=O)N(C4CCCCC4)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 B13 mock treatment 0.0 0.0211 0.05 0.067 0.0759 0.21 0.118 0.153137305699482 0.315483165199804 0.3313 0.8684 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 B14 mock treatment 0.32 0.341 0.8 0.0 0.00894 0.02 0.172 0.207137305699482 0.426730328932861 0.7239 0.7962 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 B15 compound treatment -0.172 -0.151 -0.35 0.063 0.0719 0.2 -0.1 -0.0648626943005181 -0.133625755055869 -0.1679 -0.3927 3130616 CMLD2_000347 CC[C@@H](c1ccccc1)n2c(=O)n3CC[C@H]/4[C@H]([C@H](O)[C@@H]5O[C@@H]5\C4=N/OCc6ccccc6)n3c2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 B16 compound treatment -0.12 -0.0989 -0.23 0.091 0.0999 0.27 0.123 0.158137305699482 0.325783828508421 0.2123 0.4374 3010889 CMLD2_000348 CC(=CCC/C(=C/CO\N=C\1/[C@H]2O[C@H]2[C@@H](O)[C@H]3[C@@H]1CCn4n3c(=O)n(Cc5cc6OCOc6cc5Cl)c4=O)/C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 B17 compound treatment 0.071 0.0921 0.22 0.143 0.152 0.42 0.103 0.138137305699482 0.284581175273955 0.5305 0.9649 3130617 CMLD2_000349 CCN1C(=O)[C@@H]2CC=C3[C@@H]([C@@H]2C1=O)[C@H](O)[C@@H]4O[C@@H]4C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 B18 compound treatment -0.558 -0.537 -1.26 -0.25 -0.241 -0.66 -0.296 -0.260862694300518 -0.537411756753631 -1.4219 -0.933 3010924 CMLD2_000350 CC(C)(C)N1C(=O)[C@@H]2CC[C@H]3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)CC3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 B19 compound treatment -0.167 -0.146 -0.34 0.0 0.00894 0.02 0.263 0.298137305699482 0.614202401149679 0.1707 0.2424 3130618 CMLD2_000351 O[C@@H]1C=CC(=O)[C@@H]2CC[C@@H]3[C@H]([C@@H]12)C(=O)N(Cc4ccc5OCOc5c4)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 B20 compound treatment -0.429 -0.408 -0.96 -0.273 -0.264 -0.73 -0.222 -0.186862694300518 -0.384961939786109 -1.1951 -0.9462 3130619 CMLD2_000352 CO[C@H]1COC(=O)C/C=C/[C@@H](C)COC(=O)[C@H](CCSC)NC(=O)C/C=C/[C@@H]1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 B21 compound treatment -0.125 -0.104 -0.24 0.0 0.00894 0.02 -0.138 -0.102862694300518 -0.211910796201354 -0.2493 -0.7684 3010926 CMLD2_000353 CO[C@@H]1COC(=O)C/C=C/[C@@H](C)COC(=O)[C@H](COCc2ccccc2)NC(=O)C/C=C/[C@H]1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 B22 compound treatment -0.176 -0.155 -0.36 -0.125 -0.116 -0.32 -0.3 -0.264862694300518 -0.545652287400524 -0.7095 -0.9726 3130620 CMLD2_000354 CO[C@@H]1COC(=O)C/C=C/[C@H](C)[C@@H](COC(=O)[C@@H]2CCCN2C(=O)C/C=C/[C@H]1C)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 B23 compound treatment -0.222 -0.201 -0.47 0.185 0.194 0.53 -0.118 -0.0828626943005181 -0.170708142966888 -0.0637 -0.087 3130621 CMLD2_000355 C[C@@H]/1COC(=O)N[C@@H](C)C(=O)C\C=C\[C@H](C)[C@H](COC(=O)C\C=C1)NS(=O)(=O)c2ccc(C)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 B24 compound treatment 0.105 0.126 0.3 -0.382 -0.373 -1.03 0.05 0.0851373056994819 0.175394144202622 -0.3193 -0.2952 3010928 CMLD2_000356 C[C@@H]1NC(=O)C/C=C/[C@@H](C)[C@H]2O[C@H](COC(=O)[C@H](C)NC(=O)C/C=C/[C@@H](C)[C@H]3O[C@H](COC1=O)[C@@H](O)C=C3)[C@@H](O)C=C2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 C01 compound treatment 0.208 0.229 0.54 -0.15 -0.141 -0.39 -0.244 -0.208862694300518 -0.430284858344021 -0.161 -0.2035 3130622 CMLD2_000357 CC(=CCC/C(=C/CO\N=C\1/C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@@H]21)C(=O)N(Cc4ccccc4)C3=O)/C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 C02 compound treatment 0.429 0.45 1.06 0.0 0.00894 0.02 0.316 0.351137305699482 0.723389432221013 1.0432 0.8133 3130623 CMLD2_000358 O[C@@H]1C/C(=N\NC(=O)OCc2ccccc2)/[C@H]3CC[C@@H]4[C@H]([C@H]3[C@@H]1O)C(=O)N(C4=O)c5ccc(F)cc5F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 C03 compound treatment -0.217 -0.196 -0.46 0.05 0.0589 0.16 0.091 0.126137305699482 0.259859583333276 -0.0225 -0.0407 3010930 CMLD2_000359 O[C@@H]1C/C(=N\OCCCC#C)/[C@@H]2CC[C@@H]3[C@H]([C@H]2[C@@H]1O)C(=O)N(C3=O)c4ccc(F)cc4F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 C04 compound treatment 0.56 0.581 1.37 -0.061 -0.0521 -0.14 0.143 0.178137305699482 0.366986481742886 0.9186 0.6457 3130624 CMLD2_000360 OC[C@H]1O[C@@H](O/N=C/2\C[C@@H](O)[C@@H](O)[C@@H]3[C@H]4[C@@H](CC[C@@H]32)C(=O)N(C4=O)c5cccc(Oc6ccccc6)c5)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 C05 compound treatment 0.129 0.15 0.35 0.121 0.13 0.36 -0.257 -0.221862694300518 -0.457066582946424 0.1461 0.2152 3010931 CMLD2_000361 O[C@@H](COCc1ccco1)CO/N=C/2\C[C@@H](O)[C@@H](O)[C@@H]3[C@H]4[C@@H](CC[C@H]32)C(=O)N(C4=O)c5cccc(Oc6ccccc6)c5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 C06 compound treatment -0.069 -0.0479 -0.11 -0.037 -0.0281 -0.08 -0.08 -0.0448626943005181 -0.0924231018214039 -0.1629 -0.9882 3130625 CMLD2_000362 O[C@@H]1C/C(=N\OCc2ccccc2)/[C@H]3CC[C@@H]4[C@H]([C@H]3[C@@H]1O)C(=O)N(C[C@@H]5CCCO5)C4=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 C07 compound treatment 0.0 0.0211 0.05 -0.31 -0.301 -0.83 -0.293 -0.257862694300518 -0.531231358768461 -0.7556 -0.7676 3130626 CMLD2_000363 CCOC(=O)N/N=C/1\C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@@H]21)C(=O)N([C@@H](C)c4ccccc4)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 C08 compound treatment 0.133 0.154 0.36 0.074 0.0829 0.23 0.158 0.193137305699482 0.397888471668735 0.5706 0.9762 3010932 CMLD2_000364 CC(C)CO/N=C/1\C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@H]21)C(=O)N([C@@H](C)c4ccccc4)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 C09 compound treatment 0.0 0.0211 0.05 0.12 0.129 0.35 -0.35 -0.314862694300518 -0.648658920486688 -0.1413 -0.1907 3130627 CMLD2_000365 CCOC(=O)CCN1C(=O)[C@@H]2CC[C@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/NC(=O)OCc4ccc(OC)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 C10 compound treatment 0.0 0.0211 0.05 0.269 0.278 0.76 0.059 0.0941373056994819 0.193935338158131 0.5816 0.7366 3010933 CMLD2_000366 CCOC(=O)CCN1C(=O)[C@@H]2CC[C@@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/OCc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 C11 mock treatment 0.067 0.0881 0.21 0.074 0.0829 0.23 0.1 0.135137305699482 0.278400777288785 0.412 0.9922 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 C12 mock treatment -0.059 -0.0379 -0.09 -0.074 -0.0651 -0.18 0.053 0.0881373056994819 0.181574542187792 -0.0498 -0.1846 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 C13 compound treatment -0.073 -0.0519 -0.12 -0.158 -0.149 -0.41 0.476 0.511137305699482 1.05301065809674 0.301 0.2649 3130628 CMLD2_000367 CCN1C(=O)[C@@H]2CC[C@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/NC(=O)OCc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 C14 compound treatment 0.0 0.0211 0.05 0.105 0.114 0.31 0.048 0.0831373056994819 0.171273878879175 0.3083 0.8557 3010934 CMLD2_000368 CCN1C(=O)[C@@H]2CC[C@@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/OCC(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 C15 mock treatment 0.667 0.688 1.62 -0.048 -0.0391 -0.11 0.0 0.0351373056994819 0.072387511116458 0.9144 0.5631 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 C16 mock treatment -0.258 -0.237 -0.56 0.364 0.373 1.02 0.417 0.452137305699482 0.931462831055063 0.8077 0.5411 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 C17 compound treatment 0.111 0.132 0.31 -0.071 -0.0621 -0.17 -0.129 -0.0938626943005181 -0.193369602245844 -0.0306 -0.0759 3130629 CMLD2_000369 O[C@@H]1CC(=O)[C@H]2CC[C@@H]3[C@H]([C@H]2[C@@H]1O)C(=O)N(Cc4ccccc4)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 C18 compound treatment -0.172 -0.151 -0.35 0.148 0.157 0.43 0.143 0.178137305699482 0.366986481742886 0.2559 0.3829 3130630 CMLD2_000370 CCOC(=O)CCN1C(=O)[C@@H]2CC[C@@H]3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)CC3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 C19 compound treatment 0.467 0.488 1.15 0.174 0.183 0.5 -0.273 -0.237862694300518 -0.490028705533996 0.6703 0.498 3010935 CMLD2_000371 O[C@@H]1C=CC(=O)[C@@H]2CC[C@@H]3[C@H]([C@@H]12)C(=O)N(C[C@@H]4CCCO4)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 C20 compound treatment -0.2 -0.179 -0.42 -0.36 -0.351 -0.96 -0.476 -0.440862694300518 -0.908235635863821 -1.3242 -0.9526 3130631 CMLD2_000372 CO[C@@H]1COC(=O)C/C=C/[C@@H](C)[C@@H](COC(=O)[C@H](COCc2ccccc2)NC(=O)C/C=C/[C@H]1C)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 C21 compound treatment -0.176 -0.155 -0.36 -0.286 -0.277 -0.76 -0.421 -0.385862694300518 -0.794928339469041 -1.1088 -0.9564 3010936 CMLD2_000373 CO[C@H]1COC(=O)[C@@H](C)COC(=O)[C@H](C)NC(=O)C/C=C/[C@H]1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 C22 compound treatment 0.0 0.0211 0.05 0.054 0.0629 0.17 0.056 0.0911373056994819 0.187754940172961 0.2369 0.9111 3130632 CMLD2_000374 CO[C@@H]1COC(=O)[C@H](CCSC)NC(=O)C/C=C/[C@@H](C)COC(=O)[C@@H]2CCCN2C(=O)C/C=C/[C@H]1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 C23 compound treatment -0.267 -0.246 -0.58 0.042 0.0509 0.14 -0.3 -0.264862694300518 -0.545652287400524 -0.5682 -0.7037 3130633 CMLD2_000375 CO[C@H]1COC(=O)[C@H](C)NC(=O)C/C=C/[C@@H](C)[C@@H](COC(=O)C/C=C/[C@@H]1C)NS(=O)(=O)c2ccc(C)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 C24 compound treatment -0.2 -0.179 -0.42 0.034 0.0429 0.12 -0.15 -0.114862694300518 -0.236632388142033 -0.3115 -0.6267 3010937 CMLD2_000376 C[C@H]1COC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)COC(=O)[C@H](Cc3ccccc3)NC1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 D01 compound treatment -0.32 -0.299 -0.7 -0.2 -0.191 -0.52 0.185 0.220137305699482 0.453512053535264 -0.4472 -0.4527 3130634 CMLD2_000377 O[C@@H]1C/C(=N\OCCCC#C)/[C@H]2CC[C@@H]3[C@H]([C@H]2[C@@H]1O)C(=O)N(Cc4ccccc4)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 D02 compound treatment 0.174 0.195 0.46 0.065 0.0739 0.2 -0.042 -0.00686269430051811 -0.0141380606759195 0.3741 0.7451 3010938 CMLD2_000378 OC[C@H]1O[C@@H](O/N=C/2\C[C@@H](O)[C@@H](O)[C@@H]3[C@H]4[C@@H](CC[C@@H]32)C(=O)N(C4=O)c5ccc(F)cc5F)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 D03 compound treatment 0.818 0.839 1.97 -0.086 -0.0771 -0.21 -0.259 -0.223862694300518 -0.46118684826987 0.7512 0.3686 3130635 CMLD2_000379 O[C@@H](COCc1ccco1)CO/N=C/2\C[C@@H](O)[C@@H](O)[C@@H]3[C@H]4[C@@H](CC[C@H]32)C(=O)N(C4=O)c5ccc(F)cc5F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 D04 compound treatment 0.214 0.235 0.55 0.0 0.00894 0.02 -0.325 -0.289862694300518 -0.597155603943606 -0.0112 -0.0138 3130759 CMLD2_000380 O[C@@H]1C/C(=N\OCc2ccccc2)/[C@H]3CC[C@@H]4[C@H]([C@H]3[C@@H]1O)C(=O)N(Cc5ccc6OCOc6c5)C4=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 D05 compound treatment 0.36 0.381 0.9 -0.116 -0.107 -0.29 0.019 0.0541373056994819 0.1115300316892 0.4122 0.4338 3010939 CMLD2_000381 CCOC(=O)N/N=C/1\C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@H]21)C(=O)N(C3=O)c4cccc(Oc5ccccc5)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 D06 compound treatment 0.077 0.0981 0.23 0.4 0.409 1.12 0.0 0.0351373056994819 0.072387511116458 0.8238 0.7167 3130760 CMLD2_000382 CC(C)CO/N=C/1\C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@@H]21)C(=O)N(C[C@@H]4CCCO4)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 D07 compound treatment 0.077 0.0981 0.23 0.281 0.29 0.8 0.2 0.235137305699482 0.484414043461113 0.8729 0.9088 3130761 CMLD2_000383 COc1ccc(COC(=O)N/N=C/2\C[C@@H](O)[C@@H](O)[C@@H]3[C@H]4[C@@H](CC[C@@H]32)C(=O)N([C@@H](C)c5ccccc5)C4=O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 D08 compound treatment -0.2 -0.179 -0.42 0.313 0.322 0.88 0.273 0.308137305699482 0.634803727766912 0.6343 0.5434 3130762 CMLD2_000384 C[C@H](N1C(=O)[C@@H]2CC[C@@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/OC\C=C(/C)\CCC=C(C)C)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 D09 compound treatment 0.0 0.0211 0.05 0.063 0.0719 0.2 -0.333 -0.297862694300518 -0.613636665237392 -0.2115 -0.327 3010981 CMLD2_000385 CCOC(=O)CCN1C(=O)[C@@H]2CC[C@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/NC(=O)OCc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 D10 compound treatment -0.059 -0.0379 -0.09 -0.135 -0.126 -0.35 -0.304 -0.268862694300518 -0.553892818047417 -0.5712 -0.8664 3130763 CMLD2_000386 CCOC(=O)CCN1C(=O)[C@@H]2CC[C@@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/OCC(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 D11 mock treatment 0.0 0.0211 0.05 -0.029 -0.0201 -0.06 0.318 0.353137305699482 0.727509697544459 0.4169 0.5701 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 D12 mock treatment -0.017 0.00412 0.01 0.448 0.457 1.26 -0.038 -0.0028626943005181 -0.00589753002902641 0.7271 0.5791 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 D13 compound treatment 0.333 0.354 0.83 0.1 0.109 0.3 -0.2 -0.164862694300518 -0.339639021228197 0.4577 0.4827 3130764 CMLD2_000387 CCN1C(=O)[C@@H]2CC[C@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 D14 compound treatment -0.35 -0.329 -0.77 -0.079 -0.0701 -0.19 -0.168 -0.132862694300518 -0.273714776053052 -0.7159 -0.8492 3010983 CMLD2_000388 CCN1C(=O)[C@@H]2CC[C@@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/OC\C=C(/C)\CCC=C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 D15 mock treatment 0.04 0.0611 0.14 -0.212 -0.203 -0.56 0.222 0.257137305699482 0.529736962019025 0.0667 0.0852 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 D16 mock treatment -0.192 -0.171 -0.4 -0.116 -0.107 -0.29 -0.244 -0.208862694300518 -0.430284858344021 -0.6504 -0.988 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 D17 compound treatment 0.107 0.128 0.3 0.095 0.104 0.29 -0.039 -0.0038626943005181 -0.00795766269074968 0.3343 0.805 3130765 CMLD2_000389 O[C@@H]1CC(=O)[C@H]2CC[C@@H]3[C@H]([C@H]2[C@@H]1O)C(=O)N(C3=O)c4ccc(F)cc4F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 D18 compound treatment 1.6 1.62 2.97 0.161 0.17 0.47 0.077 0.112137305699482 0.23101772606915 2.1163 0.7024 3010984 CMLD2_000390 CC(C)(C)N1C(=O)[C@@H]2CC[C@@H]3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)CC3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 D19 compound treatment 0.192 0.213 0.5 0.069 0.0779 0.21 0.0 0.0351373056994819 0.072387511116458 0.4549 0.8271 3130766 CMLD2_000391 C[C@H](N1C(=O)[C@@H]2CC[C@@H]3[C@@H]([C@@H]2C1=O)[C@H](O)C=CC3=O)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 D20 compound treatment 0.182 0.203 0.48 -0.067 -0.0581 -0.16 -0.32 -0.284862694300518 -0.58685494063499 -0.155 -0.2005 3010985 CMLD2_000392 CO[C@@H]1/C=C/CC(=O)N[C@@H](C)C(=O)OC[C@@H](NS(=O)(=O)c2ccc(C)cc2)[C@H](C)/C=C/CC(=O)OC[C@H]1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 D21 compound treatment -0.412 -0.391 -0.92 -0.424 -0.415 -1.14 0.0 0.0351373056994819 0.072387511116458 -1.1476 -0.7824 3130767 CMLD2_000393 CO[C@H]1COC(=O)[C@H](C)COC(=O)[C@H](C)NC(=O)C/C=C/[C@H]1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 D22 compound treatment -0.329 -0.308 -0.72 0.351 0.36 0.99 -0.231 -0.195862694300518 -0.403503133741618 -0.0801 -0.0621 3130768 CMLD2_000394 CO[C@H]1COC(=O)C/C=C/[C@H](C)[C@H](COC(=O)[C@@H](C)COC(=O)C/C=C/[C@@H]1C)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 D23 compound treatment -0.235 -0.214 -0.5 -0.281 -0.272 -0.75 0.038 0.0731373056994819 0.150672552261942 -0.6351 -0.6952 3130619 CMLD2_000395 CO[C@H]1COC(=O)C/C=C/[C@@H](C)COC(=O)[C@H](CCSC)NC(=O)C/C=C/[C@@H]1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 D24 compound treatment 0.167 0.188 0.44 -0.029 -0.0201 -0.06 0.074 0.109137305699482 0.22483732808398 0.3535 0.7078 3010986 CMLD2_000396 CSCC[C@@H]1NC(=O)C/C=C/[C@@H](C)COC(=O)[C@H](CCSC)NC(=O)C/C=C/[C@@H](C)COC1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 E01 mock treatment -0.061 -0.0399 -0.09 0.118 0.127 0.35 -0.069 -0.0338626943005181 -0.0697616425424479 0.1069 0.2907 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 E02 mock treatment -0.55 -0.529 -1.24 0.125 0.134 0.37 -0.16 -0.124862694300518 -0.257233714759266 -0.6544 -0.4947 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 E03 compound treatment 0.344 0.365 0.86 0.25 0.259 0.71 -0.167 -0.131862694300518 -0.271654643391329 0.7499 0.6532 3130769 CMLD2_000397 CCOC(=O)N/N=C/1\C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@H]21)C(=O)N(C3=O)c4ccc(F)cc4F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 E04 compound treatment -0.167 -0.146 -0.34 0.0 0.00894 0.02 -0.161 -0.125862694300518 -0.259293847420989 -0.3337 -0.7744 3130770 CMLD2_000398 CC(C)CO/N=C/1\C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@@H]21)C(=O)N(Cc4ccc5OCOc5c4)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 E05 compound treatment -0.1 -0.0789 -0.19 0.122 0.131 0.36 -0.258 -0.222862694300518 -0.459126715608147 -0.1645 -0.2687 3010987 CMLD2_000399 COc1ccc(COC(=O)N/N=C/2\C[C@@H](O)[C@@H](O)[C@@H]3[C@H]4[C@@H](CC[C@H]32)C(=O)N(C4=O)c5cccc(Oc6ccccc6)c5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 E06 compound treatment -0.19 -0.169 -0.4 -0.147 -0.138 -0.38 -0.231 -0.195862694300518 -0.403503133741618 -0.6814 -0.9997 3130771 CMLD2_000400 CC(=CCC/C(=C/CO\N=C\1/C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@@H]21)C(=O)N(C[C@@H]4CCCO4)C3=O)/C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 E07 compound treatment 0.409 0.43 1.01 0.0 0.00894 0.02 0.471 0.506137305699482 1.04270999478812 1.2004 0.8261 3130772 CMLD2_000401 C[C@H](N1C(=O)[C@@H]2CC[C@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/NC(=O)OCc4ccccc4)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 E08 compound treatment 0.083 0.104 0.24 -0.233 -0.224 -0.62 0.04 0.0751373056994819 0.154792817585389 -0.1247 -0.1832 3010988 CMLD2_000402 C[C@H](N1C(=O)[C@@H]2CC[C@@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/OCCCC#C)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 E09 mock treatment 0.143 0.164 0.39 -0.143 -0.134 -0.37 0.12 0.155137305699482 0.319603430523251 0.1948 0.3131 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 E10 mock treatment 0.158 0.179 0.42 0.074 0.0829 0.23 -0.091 -0.0558626943005181 -0.11508456110036 0.3084 0.626 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 E11 compound treatment 0.333 0.354 0.83 0.45 0.459 1.26 0.174 0.209137305699482 0.430850594256308 1.4578 0.9276 3130773 CMLD2_000403 CC(C)(C)N1C(=O)[C@@H]2CC[C@@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/OCCCC#C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 E12 compound treatment 0.125 0.146 0.34 0.238 0.247 0.68 0.778 0.813137305699482 1.67517072193717 1.5574 0.8465 3010989 CMLD2_000404 COc1ccc(COC(=O)N/N=C/2\C[C@@H](O)[C@@H](O)[C@@H]3[C@H]4[C@@H](CC[C@@H]32)C(=O)N(C5CCCCC5)C4=O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 E13 compound treatment -0.351 -0.33 -0.78 0.176 0.185 0.51 0.0 0.0351373056994819 0.072387511116458 -0.1129 -0.1213 3130774 CMLD2_000405 O[C@@H]1C/C(=N\OCc2ccccc2)/[C@@H]3CC[C@@H]4[C@H]([C@H]3[C@@H]1O)C(=O)N(C5CCCCC5)C4=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 E14 compound treatment 0.052 0.0731 0.17 -0.053 -0.0441 -0.12 0.045 0.0801373056994819 0.165093480894005 0.1247 0.4665 3130775 CMLD2_000406 CCN1C(=O)[C@@H]2CC[C@@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/OCCCC#C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 E15 compound treatment 0.138 0.159 0.37 -0.048 -0.0391 -0.11 -0.025 0.0101373056994819 0.0208841945733762 0.1662 0.4262 3010990 CMLD2_000407 CC[C@@H](c1ccccc1)n2c(=O)n3CC[C@H]/4[C@H]([C@H](O)[C@@H]5O[C@@H]5\C4=N/OCC(C)C)n3c2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 E16 compound treatment -0.125 -0.104 -0.24 -0.185 -0.176 -0.48 -0.098 -0.0628626943005181 -0.129505489732423 -0.4952 -0.8886 3130776 CMLD2_000408 O[C@@H]1[C@@H]2O[C@@H]2/C(=N\OCCCC#C)/[C@H]3CCn4n([C@@H]13)c(=O)n(Cc5cc6OCOc6cc5Cl)c4=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 E17 mock treatment -0.241 -0.22 -0.52 -0.114 -0.105 -0.29 -0.139 -0.103862694300518 -0.213970928863077 -0.5888 -0.9349 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 E18 mock treatment 0.095 0.116 0.27 -0.111 -0.102 -0.28 0.143 0.178137305699482 0.366986481742886 0.2077 0.387 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 E19 compound treatment -0.217 -0.196 -0.46 0.304 0.313 0.86 1.038 1.07313730569948 2.17123165803801 1.484 0.6234 3010991 CMLD2_000409 CCOC(=O)CCN1C(=O)[C@@H]2CC[C@@H]3[C@@H]([C@@H]2C1=O)[C@H](O)C=CC3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 E20 compound treatment -0.174 -0.153 -0.36 0.25 0.259 0.71 -0.271 -0.235862694300518 -0.485908440210549 -0.0774 -0.0829 3130777 CMLD2_000410 C[C@@H]1COC(=O)C/C=C/[C@@H](C)[C@@H](COC1=O)NS(=O)(=O)c2ccc(C)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 E21 compound treatment -0.158 -0.137 -0.32 -0.2 -0.191 -0.52 -0.12 -0.0848626943005181 -0.174828408290335 -0.5899 -0.9215 3130778 CMLD2_000411 CO[C@@H]1COC(=O)C/C=C/[C@H](C)COC(=O)[C@H](C)NC(=O)C/C=C/[C@H]1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 E22 compound treatment -0.267 -0.246 -0.58 0.115 0.124 0.34 0.344 0.379137305699482 0.781073146749264 0.3136 0.3045 3010992 CMLD2_000412 CO[C@H]1COC(=O)[C@@H](C)COC(=O)[C@@H](OCc2ccccc2)/C=C/[C@@H]1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 E23 compound treatment -0.071 -0.0499 -0.12 -0.091 -0.0821 -0.23 -0.222 -0.186862694300518 -0.384961939786109 -0.4202 -0.9109 3130904 CMLD2_000413 CO[C@H]1COC(=O)[C@H](C)NC(=O)C/C=C/[C@@H](C)[C@@H](COC(=O)[C@@H](OCc2ccccc2)\C=C\[C@@H]1C)NS(=O)(=O)c3ccc(C)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 E24 compound treatment 0.313 0.334 0.79 0.091 0.0999 0.27 -0.15 -0.114862694300518 -0.236632388142033 0.4757 0.5496 3130905 CMLD2_000414 CO[C@@H]1COC(=O)[C@H](COCc2ccccc2)NC(=O)C/C=C/[C@@H](C)[C@@H](COC(=O)[C@H](COCc3ccccc3)NC(=O)C/C=C/[C@H]1C)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 F01 mock treatment -0.074 -0.0529 -0.12 -0.133 -0.124 -0.34 -0.219 -0.183862694300518 -0.378781541800939 -0.4873 -0.929 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 F02 mock treatment -0.174 -0.153 -0.36 -0.06 -0.0511 -0.14 -0.031 0.0041373056994819 0.00852339860303651 -0.2837 -0.7348 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 F03 compound treatment 0.231 0.252 0.59 0.176 0.185 0.51 0.204 0.239137305699482 0.492654574108006 0.9203 0.9966 3010993 CMLD2_000415 COc1ccc(COC(=O)N/N=C/2\C[C@@H](O)[C@@H](O)[C@@H]3[C@H]4[C@@H](CC[C@H]32)C(=O)N(C4=O)c5ccc(F)cc5F)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 F04 compound treatment 0.567 0.588 1.38 -0.05 -0.0411 -0.11 -0.023 0.0121373056994819 0.0250044598968227 0.7481 0.5388 3130906 CMLD2_000416 CC(=CCC/C(=C/CO\N=C\1/C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@@H]21)C(=O)N(Cc4ccc5OCOc5c4)C3=O)/C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 F05 compound treatment -0.367 -0.346 -0.81 -0.042 -0.0331 -0.09 0.1 0.135137305699482 0.278400777288785 -0.3615 -0.418 3130907 CMLD2_000417 O[C@@H]1C/C(=N\NC(=O)OCc2ccccc2)/[C@@H]3CC[C@@H]4[C@H]([C@H]3[C@@H]1O)C(=O)N(C4=O)c5cccc(Oc6ccccc6)c5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 F06 compound treatment -0.517 -0.496 -1.17 0.0 0.00894 0.02 -0.216 -0.180862694300518 -0.372601143815769 -0.8744 -0.7139 3011036 CMLD2_000418 O[C@@H]1C/C(=N\OCCCC#C)/[C@H]2CC[C@@H]3[C@H]([C@H]2[C@@H]1O)C(=O)N(C[C@@H]4CCCO4)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 F07 compound treatment -0.12 -0.0989 -0.23 0.148 0.157 0.43 -0.111 -0.0758626943005181 -0.156287214334825 0.0244 0.0475 3130908 CMLD2_000419 C[C@H](N1C(=O)[C@@H]2CC[C@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 F08 compound treatment 0.067 0.0881 0.21 0.13 0.139 0.38 0.0 0.0351373056994819 0.072387511116458 0.3819 0.8671 3130909 CMLD2_000420 C[C@H](N1C(=O)[C@@H]2CC[C@@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/OC[C@@H](O)COCc4ccco4)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 F09 mock treatment 0.267 0.288 0.68 0.143 0.152 0.42 -0.154 -0.118862694300518 -0.244872918788926 0.491 0.5895 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 F10 mock treatment -0.148 -0.127 -0.3 0.13 0.139 0.38 0.0 0.0351373056994819 0.072387511116458 0.0899 0.1834 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 F11 compound treatment 0.0 0.0211 0.05 -0.033 -0.0241 -0.07 0.105 0.140137305699482 0.288701440597402 0.1572 0.5235 3011038 CMLD2_000421 CC(C)(C)N1C(=O)[C@@H]2CC[C@@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/OC[C@@H](O)COCc4ccco4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 F12 compound treatment -0.111 -0.0899 -0.21 0.222 0.231 0.63 0.476 0.511137305699482 1.05301065809674 0.8522 0.6832 3130910 CMLD2_000422 O[C@@H]1C/C(=N\NC(=O)OCc2ccccc2)/[C@H]3CC[C@@H]4[C@H]([C@H]3[C@@H]1O)C(=O)N(C5CCCCC5)C4=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 F13 compound treatment -0.06 -0.0389 -0.09 -0.067 -0.0581 -0.16 -0.279 -0.243862694300518 -0.502389501504336 -0.435 -0.813 3011039 CMLD2_000423 CC(C)CO/N=C/1\C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@H]21)C(=O)N(C4CCCCC4)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 F14 compound treatment -0.08 -0.0589 -0.14 -0.087 -0.0781 -0.21 0.042 0.0771373056994819 0.158913082908836 -0.1121 -0.3726 3130911 CMLD2_000424 CCN1C(=O)[C@@H]2CC[C@@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/OC[C@@H](O)COCc4ccco4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 F15 compound treatment 0.0 0.0211 0.05 -0.176 -0.167 -0.46 -0.396 -0.360862694300518 -0.743425022925959 -0.6656 -0.7605 3130912 CMLD2_000425 CC[C@@H](c1ccccc1)n2c(=O)n3CC[C@H]/4[C@H]([C@H](O)[C@@H]5O[C@@H]5\C4=N/OC\C=C(/C)\CCC=C(C)C)n3c2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 F16 compound treatment -0.227 -0.206 -0.48 0.412 0.421 1.16 -0.054 -0.0188626943005181 -0.0388596526165988 0.3657 0.2915 3011040 CMLD2_000426 O[C@@H](COCc1ccco1)CO/N=C/2\[C@H]3O[C@H]3[C@@H](O)[C@H]4[C@@H]2CCn5n4c(=O)n(Cc6cc7OCOc7cc6Cl)c5=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 F17 mock treatment -0.04 -0.0189 -0.04 -0.083 -0.0741 -0.2 -0.12 -0.0848626943005181 -0.174828408290335 -0.2441 -0.8975 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 F18 mock treatment -0.37 -0.349 -0.82 0.13 0.139 0.38 0.0 0.0351373056994819 0.072387511116458 -0.2116 -0.2331 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 F19 compound treatment 0.118 0.139 0.33 0.13 0.139 0.38 -0.194 -0.158862694300518 -0.327278225257857 0.2204 0.3674 3011041 CMLD2_000427 CC(C)(C)N1C(=O)[C@@H]2CC[C@@H]3[C@@H]([C@@H]2C1=O)[C@H](O)C=CC3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 F20 compound treatment 0.133 0.154 0.36 0.192 0.201 0.55 -0.197 -0.161862694300518 -0.333458623243027 0.3356 0.4535 3130913 CMLD2_000428 C[C@H]1COC(=O)C/C=C/[C@@H](C)[C@@H](COC1=O)NS(=O)(=O)c2ccc(C)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 F21 compound treatment -0.437 -0.416 -0.98 -0.381 -0.372 -1.02 -0.455 -0.419862694300518 -0.864972849967632 -1.6545 -0.9976 3130914 CMLD2_000429 CO[C@@H]1COC(=O)C/C=C/[C@H](C)[C@H](COC(=O)[C@H](C)NC(=O)C/C=C/[C@H]1C)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 F22 compound treatment 0.529 0.55 1.29 0.545 0.554 1.52 0.273 0.308137305699482 0.634803727766912 1.9924 0.9505 3011043 CMLD2_000430 C[C@H]1COC(=O)C/C=C/[C@@H](C)[C@H]2O[C@H](COC1=O)[C@H](O)C=C2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 F23 compound treatment 0.188 0.209 0.49 -0.056 -0.0471 -0.13 0.0 0.0351373056994819 0.072387511116458 0.2512 0.4889 3130915 CMLD2_000431 CO[C@H]1COC(=O)[C@H](CCSC)NC(=O)C/C=C/[C@@H](C)COC(=O)[C@@H](OCc2ccccc2)\C=C\[C@@H]1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 F24 compound treatment -0.111 -0.0899 -0.21 -0.405 -0.396 -1.09 -0.421 -0.385862694300518 -0.794928339469041 -1.2093 -0.8865 3011044 CMLD2_000432 CO[C@H]1COC(=O)C/C=C/[C@H](C)[C@H](COC(=O)[C@H](Cc2ccccc2)NC(=O)C/C=C/[C@@H]1C)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 G01 compound treatment -0.095 -0.0739 -0.17 -0.211 -0.202 -0.56 -0.381 -0.345862694300518 -0.71252303300011 -0.8323 -0.9048 3130916 CMLD2_000433 O[C@@H](COCc1ccco1)CO/N=C/2\C[C@@H](O)[C@@H](O)[C@@H]3[C@H]4[C@@H](CC[C@@H]32)C(=O)N(Cc5ccccc5)C4=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 G02 compound treatment -0.174 -0.153 -0.36 0.053 0.0619 0.17 -0.364 -0.328862694300518 -0.677500777750814 -0.5005 -0.6371 3130917 CMLD2_000434 O[C@@H]1C/C(=N\OCc2ccccc2)/[C@@H]3CC[C@@H]4[C@H]([C@H]3[C@@H]1O)C(=O)N(Cc5ccccc5)C4=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 G03 mock treatment 0.19 0.211 0.5 -0.056 -0.0471 -0.13 0.318 0.353137305699482 0.727509697544459 0.6321 0.71 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 G04 mock treatment 0.5 0.521 1.23 0.316 0.325 0.89 -0.051 -0.0158626943005181 -0.032679254631429 1.2044 0.794 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 G05 compound treatment 0.0 0.0211 0.05 0.156 0.165 0.45 -0.154 -0.118862694300518 -0.244872918788926 0.149 0.2878 3011046 CMLD2_000435 OC[C@H]1O[C@@H](O/N=C/2\C[C@@H](O)[C@@H](O)[C@@H]3[C@H]4[C@@H](CC[C@H]32)C(=O)N(C4=O)c5cccc(Oc6ccccc6)c5)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 G06 compound treatment -0.069 -0.0479 -0.11 -0.115 -0.106 -0.29 -0.15 -0.114862694300518 -0.236632388142033 -0.3699 -0.9438 3130918 CMLD2_000436 O[C@@H](COCc1ccco1)CO/N=C/2\C[C@@H](O)[C@@H](O)[C@@H]3[C@H]4[C@@H](CC[C@@H]32)C(=O)N(C[C@@H]5CCCO5)C4=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 G07 compound treatment 0.2 0.221 0.52 0.167 0.176 0.48 0.212 0.247137305699482 0.509135635401792 0.8734 0.9995 3130919 CMLD2_000437 O[C@@H]1C/C(=N\OCc2ccccc2)/[C@@H]3CC[C@@H]4[C@H]([C@H]3[C@@H]1O)C(=O)N(C[C@@H]5CCCO5)C4=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 G08 compound treatment -0.2 -0.179 -0.42 0.037 0.0459 0.13 -0.16 -0.124862694300518 -0.257233714759266 -0.3186 -0.6258 3011047 CMLD2_000438 CCOC(=O)N/N=C/1\C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@H]21)C(=O)N([C@@H](C)c4ccccc4)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 G09 compound treatment 0.333 0.354 0.83 0.276 0.285 0.78 0.556 0.591137305699482 1.2178212710346 1.6361 0.9795 3130920 CMLD2_000439 CCOC(=O)CCN1C(=O)[C@@H]2CC[C@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 G10 compound treatment 0.125 0.146 0.34 0.444 0.453 1.24 -0.316 -0.280862694300518 -0.578614409988097 0.5829 0.412 3011048 CMLD2_000440 CCOC(=O)CCN1C(=O)[C@@H]2CC[C@@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/OC\C=C(/C)\CCC=C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 G11 compound treatment 0.375 0.396 0.93 0.286 0.295 0.81 0.1 0.135137305699482 0.278400777288785 1.1666 0.9215 3130921 CMLD2_000441 CCOC(=O)N/N=C/1\C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@H]21)C(=O)N(C3=O)C(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 G12 compound treatment -0.074 -0.0529 -0.12 0.613 0.622 1.71 0.15 0.185137305699482 0.381407410374949 1.135 0.6466 3131048 CMLD2_000442 OC[C@H]1O[C@@H](O/N=C/2\C[C@@H](O)[C@@H](O)[C@@H]3[C@H]4[C@@H](CC[C@@H]32)C(=O)N(C5CCCCC5)C4=O)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 G13 compound treatment -0.333 -0.312 -0.73 -0.158 -0.149 -0.41 -0.25 -0.214862694300518 -0.442645654314361 -0.9156 -0.9641 3011049 CMLD2_000443 CC(=CCC/C(=C/CO\N=C\1/C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@H]21)C(=O)N(C4CCCCC4)C3=O)/C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 G14 compound treatment -0.304 -0.283 -0.67 0.0 0.00894 0.02 0.12 0.155137305699482 0.319603430523251 -0.1855 -0.2511 3131049 CMLD2_000444 CCOC(=O)N/N=C/1\C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@H]21)C(=O)N(CC)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 G15 compound treatment 0.067 0.0881 0.21 0.0 0.00894 0.02 0.0 0.0351373056994819 0.072387511116458 0.1757 0.7951 3011050 CMLD2_000445 CC[C@@H](c1ccccc1)n2c(=O)n3CC[C@H]/4[C@H]([C@H](O)[C@@H]5O[C@@H]5\C4=N/OCCCC#C)n3c2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 G16 compound treatment 0.2 0.221 0.52 -0.268 -0.259 -0.71 0.095 0.130137305699482 0.268100113980169 0.0441 0.0479 3131050 CMLD2_000446 O[C@@H]1[C@@H]2O[C@@H]2C(=O)C3=CC[C@@H]4[C@H]([C@@H]13)C(=O)N(Cc5ccccc5)C4=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 G17 compound treatment 0.179 0.2 0.47 -0.161 -0.152 -0.42 -0.229 -0.193862694300518 -0.399382868418172 -0.2 -0.2683 3131051 CMLD2_000447 O[C@@H]1CC(=O)[C@@H]2CC[C@@H]3[C@H]([C@H]2[C@@H]1O)C(=O)N(Cc4ccccc4)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 G18 compound treatment 0.179 0.2 0.47 0.24 0.249 0.68 0.136 0.171137305699482 0.352565553110823 0.8703 0.9647 3011052 CMLD2_000448 O[C@@H]1CC(=O)[C@H]2CC[C@@H]3[C@H]([C@H]2[C@@H]1O)C(=O)N(C4CCCCC4)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 G19 mock treatment 0.0 0.0211 0.05 0.0 0.00894 0.02 0.05 0.0851373056994819 0.175394144202622 0.1441 0.7836 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 G20 mock treatment 0.0 0.0211 0.05 -0.25 -0.241 -0.66 -0.19 -0.154862694300518 -0.319037694610964 -0.5379 -0.73 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 G21 compound treatment 0.056 0.0771 0.18 -0.069 -0.0601 -0.17 0.0 0.0351373056994819 0.072387511116458 0.0513 0.2005 3131052 CMLD2_000449 CO[C@@H]1COC(=O)[C@@H](OCc2ccccc2)/C=C/[C@H](C)[C@H](COC(=O)[C@H](C)NC(=O)C\C=C\[C@H]1C)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 G22 compound treatment 0.0 0.0211 0.05 0.0 0.00894 0.02 -0.316 -0.280862694300518 -0.578614409988097 -0.2912 -0.501 3011053 CMLD2_000450 C[C@H]1COC(=O)[C@H](C)NC(=O)C/C=C/[C@@H](C)[C@H](COC1=O)NS(=O)(=O)c2ccc(C)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 G23 compound treatment -0.125 -0.104 -0.24 -0.094 -0.0851 -0.23 0.0 0.0351373056994819 0.072387511116458 -0.2342 -0.6774 3131053 CMLD2_000451 C[C@H]1COC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)COC(=O)[C@@H]3CCCN3C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 G24 compound treatment -0.056 -0.0349 -0.08 -0.16 -0.151 -0.42 -0.381 -0.345862694300518 -0.71252303300011 -0.6984 -0.8428 3131054 CMLD2_000452 CO[C@@H]1COC(=O)[C@@H](C)NC(=O)C/C=C/[C@@H](C)[C@@H](COC(=O)[C@H](Cc2ccccc2)NC(=O)C/C=C/[C@H]1C)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 H01 compound treatment 0.238 0.259 0.61 0.3 0.309 0.85 -0.192 -0.156862694300518 -0.323157959934411 0.6555 0.5992 3011098 CMLD2_000453 CCOC(=O)N/N=C/1\C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@@H]21)C(=O)N(Cc4ccccc4)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 H02 compound treatment 0.042 0.0631 0.15 -0.087 -0.0781 -0.21 0.097 0.132137305699482 0.272220379303616 0.1191 0.3158 3131055 CMLD2_000454 CC(C)CO/N=C/1\C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@H]21)C(=O)N(Cc4ccccc4)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 H03 mock treatment 0.08 0.101 0.24 0.621 0.63 1.73 -0.206 -0.170862694300518 -0.351999817198537 0.9335 0.5237 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 H04 mock treatment -0.308 -0.287 -0.67 0.824 0.833 2.29 -0.355 -0.319862694300518 -0.658959583795304 0.5513 0.2227 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 H05 compound treatment 0.161 0.182 0.43 0.213 0.222 0.61 0.548 0.583137305699482 1.20134020974081 1.293 0.9146 3131056 CMLD2_000455 O[C@@H]1C/C(=N\OCc2ccccc2)/[C@@H]3CC[C@@H]4[C@H]([C@H]3[C@@H]1O)C(=O)N(Cc5ccc6OCOc6c5)C4=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 H06 compound treatment -0.115 -0.0939 -0.22 0.515 0.524 1.44 -0.273 -0.237862694300518 -0.490028705533996 0.4208 0.2738 3011099 CMLD2_000456 CCOC(=O)N/N=C/1\C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@@H]21)C(=O)N(C[C@@H]4CCCO4)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 H07 compound treatment -0.059 -0.0379 -0.09 0.034 0.0429 0.12 0.08 0.115137305699482 0.23719812405432 0.1536 0.5496 3131057 CMLD2_000457 CC(C)CO/N=C/1\C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@H]21)C(=O)N(C[C@@H]4CCCO4)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 H08 compound treatment 0.091 0.112 0.26 19.733 19.7 5.86 0.185 0.220137305699482 0.453512053535264 3.7974 0.6454 3011100 CMLD2_000458 COc1ccc(COC(=O)N/N=C/2\C[C@@H](O)[C@@H](O)[C@@H]3[C@H]4[C@@H](CC[C@H]32)C(=O)N([C@@H](C)c5ccccc5)C4=O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 H09 compound treatment 0.944 0.965 2.27 0.806 0.815 2.24 0.3 0.335137305699482 0.69042730963344 3.0023 0.9202 3131058 CMLD2_000459 CC(C)(C)N1C(=O)[C@@H]2CC[C@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/OCc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 H10 compound treatment -0.385 -0.364 -0.86 0.786 0.795 2.18 0.522 0.557137305699482 1.14777676053601 1.4295 0.5473 3131059 CMLD2_000460 CCOC(=O)CCN1C(=O)[C@@H]2CC[C@@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/OCCCC#C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 H11 compound treatment 0.056 0.0771 0.18 0.154 0.163 0.45 0.037 0.0721373056994819 0.148612419600219 0.449 0.8884 3011101 CMLD2_000461 COc1ccc(COC(=O)N/N=C/2\C[C@@H](O)[C@@H](O)[C@@H]3[C@H]4[C@@H](CC[C@H]32)C(=O)N(C4=O)C(C)(C)C)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 H12 compound treatment 0.278 0.299 0.7 0.419 0.428 1.18 0.111 0.146137305699482 0.301062236567742 1.259 0.8973 3131060 CMLD2_000462 CCN1C(=O)[C@@H]2CC[C@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/OCc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 H13 compound treatment 0.0 0.0211 0.05 0.0 0.00894 0.02 -0.118 -0.0828626943005181 -0.170708142966888 -0.0557 -0.3103 3131061 CMLD2_000463 O[C@@H]1C/C(=N\OCCCC#C)/[C@@H]2CC[C@@H]3[C@H]([C@H]2[C@@H]1O)C(=O)N(C4CCCCC4)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 H14 compound treatment 0.409 0.43 1.01 0.794 0.803 2.21 0.571 0.606137305699482 1.24872326096045 2.5789 0.9448 3011102 CMLD2_000464 CCN1C(=O)[C@@H]2CC[C@@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/NC(=O)OCc4ccc(OC)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 H15 compound treatment 0.292 0.313 0.74 -0.387 -0.378 -1.04 -0.345 -0.309862694300518 -0.638358257178072 -0.543 -0.3812 3131062 CMLD2_000465 CC[C@@H](c1ccccc1)n2c(=O)n3CC[C@H]/4[C@H]([C@H](O)[C@@H]5O[C@@H]5\C4=N/OC[C@@H](O)COCc6ccco6)n3c2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 H16 compound treatment 0.2 0.221 0.52 -0.412 -0.403 -1.11 0.382 0.417137305699482 0.859358187894749 0.1571 0.105 3011103 CMLD2_000466 O[C@@H]1[C@@H]2O[C@@H]2C(=O)C3=CC[C@@H]4[C@H]([C@@H]13)C(=O)N(C4=O)c5ccc(F)cc5F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 H17 compound treatment -0.031 -0.00988 -0.02 -0.062 -0.0531 -0.15 0.056 0.0911373056994819 0.187754940172961 0.0108 0.0453 3131063 CMLD2_000467 O[C@@H]1CC(=O)[C@@H]2CC[C@@H]3[C@H]([C@H]2[C@@H]1O)C(=O)N(C3=O)c4ccc(F)cc4F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 H18 compound treatment -0.069 -0.0479 -0.11 0.297 0.306 0.84 -0.081 -0.0458626943005181 -0.0944832344831272 0.3658 0.4286 3011104 CMLD2_000468 CCN1C(=O)[C@@H]2CC[C@H]3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)CC3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 H19 mock treatment 0.111 0.132 0.31 -0.031 -0.0221 -0.06 -0.074 -0.0388626943005181 -0.0800623058510643 0.0982 0.3007 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 H20 mock treatment -0.238 -0.217 -0.51 -0.258 -0.249 -0.68 -0.231 -0.195862694300518 -0.403503133741618 -0.9226 -0.9772 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 H21 compound treatment -0.316 -0.295 -0.69 0.167 0.176 0.48 -0.407 -0.371862694300518 -0.766086482204915 -0.5637 -0.494 3131064 CMLD2_000469 CO[C@@H]1COC(=O)[C@@H](C)NC(=O)C/C=C/[C@@H](C)[C@@H](COC(=O)[C@H](C)NC(=O)C/C=C/[C@H]1C)NS(=O)(=O)c2ccc(C)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 H22 compound treatment 0.053 0.0741 0.17 0.034 0.0429 0.12 0.136 0.171137305699482 0.352565553110823 0.3723 0.9067 3011105 CMLD2_000470 CO[C@H]1COC(=O)C/C=C/[C@H](C)[C@@H](COC(=O)[C@@H](C)COC(=O)C/C=C/[C@@H]1C)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 H23 compound treatment -0.278 -0.257 -0.6 0.128 0.137 0.38 -0.037 -0.0018626943005181 -0.00383739736730313 -0.1339 -0.188 3131065 CMLD2_000471 CO[C@H]1COC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)COC(=O)C/C=C/[C@@H]1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 H24 compound treatment -0.111 -0.0899 -0.21 -0.364 -0.355 -0.98 -0.2 -0.164862694300518 -0.339639021228197 -0.8814 -0.8359 3131066 CMLD2_000472 CO[C@H]1COC(=O)[C@@H](C)COC(=O)[C@H](Cc2ccccc2)NC(=O)C/C=C/[C@H]1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 I01 compound treatment -0.098 -0.0769 -0.18 0.353 0.362 0.99 0.316 0.351137305699482 0.723389432221013 0.8874 0.7139 3011106 CMLD2_000473 COc1ccc(COC(=O)N/N=C/2\C[C@@H](O)[C@@H](O)[C@@H]3[C@H]4[C@@H](CC[C@@H]32)C(=O)N(Cc5ccccc5)C4=O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 I02 compound treatment 0.133 0.154 0.36 -0.056 -0.0471 -0.13 -0.2 -0.164862694300518 -0.339639021228197 -0.0614 -0.1196 3131067 CMLD2_000474 CC(=CCC/C(=C/CO\N=C\1/C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@H]21)C(=O)N(Cc4ccccc4)C3=O)/C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 I03 compound treatment -0.167 -0.146 -0.34 0.059 0.0679 0.19 0.087 0.122137305699482 0.251619052686383 0.0549 0.1182 3131183 CMLD2_000475 O[C@@H]1C/C(=N\NC(=O)OCc2ccccc2)/[C@@H]3CC[C@@H]4[C@H]([C@H]3[C@@H]1O)C(=O)N(C4=O)c5ccc(F)cc5F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 I04 compound treatment -0.091 -0.0699 -0.16 0.207 0.216 0.59 -0.035 1.37305699481893E-4 2.82867956143409E-4 0.2478 0.4025 3011108 CMLD2_000476 O[C@@H]1C/C(=N\OCCCC#C)/[C@H]2CC[C@@H]3[C@H]([C@H]2[C@@H]1O)C(=O)N(Cc4ccc5OCOc5c4)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 I05 mock treatment -0.217 -0.196 -0.46 -0.171 -0.162 -0.45 -0.273 -0.237862694300518 -0.490028705533996 -0.8061 -0.9992 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 I06 mock treatment 0.353 0.374 0.88 -0.179 -0.17 -0.47 -0.036 -8.62694300518101E-4 -0.00177726470557985 0.2373 0.2382 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 I07 compound treatment -0.267 -0.246 -0.58 -0.136 -0.127 -0.35 0.583 0.618137305699482 1.27344485290113 0.1997 0.1385 3131184 CMLD2_000477 CC(=CCC/C(=C/CO\N=C\1/C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@H]21)C(=O)N(C[C@@H]4CCCO4)C3=O)/C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 I08 compound treatment -0.261 -0.24 -0.56 0.158 0.167 0.46 -0.22 -0.184862694300518 -0.380841674462662 -0.2808 -0.3421 3011109 CMLD2_000478 C[C@H](N1C(=O)[C@@H]2CC[C@@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/NC(=O)OCc4ccccc4)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 I09 compound treatment 0.773 0.794 1.87 -0.043 -0.0341 -0.09 -0.169 -0.133862694300518 -0.275774908714775 0.8653 0.4577 3131185 CMLD2_000479 CC(C)CO/N=C/1\C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@@H]21)C(=O)N(C3=O)C(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 I10 compound treatment -0.069 -0.0479 -0.11 0.304 0.313 0.86 0.051 0.0861373056994819 0.177454276864345 0.5339 0.6031 3131186 CMLD2_000480 CCOC(=O)CCN1C(=O)[C@@H]2CC[C@@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/OC[C@@H](O)COCc4ccco4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 I11 compound treatment 0.0 0.0211 0.05 0.048 0.0569 0.16 -0.222 -0.186862694300518 -0.384961939786109 -0.1032 -0.2467 3011110 CMLD2_000481 CC(C)(C)N1C(=O)[C@@H]2CC[C@@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/NC(=O)OCc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 I12 compound treatment 0.118 0.139 0.33 -0.25 -0.241 -0.66 0.05 0.0851373056994819 0.175394144202622 -0.0922 -0.1214 3131187 CMLD2_000482 CCN1C(=O)[C@@H]2CC[C@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/OCC(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 I13 compound treatment -0.086 -0.0649 -0.15 -0.294 -0.285 -0.78 -0.13 -0.0948626943005181 -0.195429734907568 -0.6532 -0.795 3131188 CMLD2_000483 O[C@@H](COCc1ccco1)CO/N=C/2\C[C@@H](O)[C@@H](O)[C@@H]3[C@H]4[C@@H](CC[C@H]32)C(=O)N(C5CCCCC5)C4=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 I14 compound treatment -0.467 -0.446 -1.05 0.056 0.0649 0.18 -0.067 -0.0318626943005181 -0.0656413772190014 -0.5405 -0.507 3011112 CMLD2_000484 CCN1C(=O)[C@@H]2CC[C@@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/NC(=O)OCc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 I15 compound treatment -0.205 -0.184 -0.43 0.188 0.197 0.54 0.32 0.355137305699482 0.731629962867906 0.4851 0.4814 3131189 CMLD2_000485 Cn1c(=O)n2CC[C@H]/3[C@H]([C@H](O)[C@@H]4O[C@@H]4\C3=N/OCc5ccccc5)n2c1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 I16 compound treatment 0.706 0.727 1.71 -0.171 -0.162 -0.45 -0.107 -0.0718626943005181 -0.148046683687932 0.645 0.3636 3011154 CMLD2_000486 O[C@@H]1[C@@H]2O[C@@H]2C(=O)C3=CC[C@@H]4[C@H]([C@@H]13)C(=O)N(C4=O)c5cccc(Oc6ccccc6)c5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 I17 compound treatment 0.2 0.221 0.52 -0.282 -0.273 -0.75 -0.089 -0.0538626943005181 -0.110964295776913 -0.1969 -0.2141 3131190 CMLD2_000487 O[C@@H]1CC(=O)[C@H]2CC[C@@H]3[C@H]([C@H]2[C@@H]1O)C(=O)N(C3=O)c4cccc(Oc5ccccc5)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 I18 compound treatment -0.095 -0.0739 -0.17 -0.158 -0.149 -0.41 0.348 0.383137305699482 0.789313677396158 0.1189 0.1312 3010995 CMLD2_000488 O[C@@H]1CC(=O)[C@@H]2CC[C@@H]3[C@H]([C@H]2[C@@H]1O)C(=O)N(C4CCCCC4)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 I19 compound treatment -0.381 -0.36 -0.85 -0.048 -0.0391 -0.11 0.176 0.211137305699482 0.434970859579754 -0.2996 -0.3128 3131191 CMLD2_000489 O[C@@H]1C=CC(=O)[C@@H]2CC[C@@H]3[C@H]([C@@H]12)C(=O)N(C4CCCCC4)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 I20 compound treatment -0.284 -0.263 -0.62 0.034 0.0429 0.12 -0.215 -0.179862694300518 -0.370541011154046 -0.5029 -0.6883 3131192 CMLD2_000490 C[C@H]/1COC(=O)C\C=C\[C@H](C)[C@H](COC(=O)C\C=C1)NS(=O)(=O)c2ccc(C)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 I21 mock treatment 0.13 0.151 0.36 0.591 0.6 1.65 -0.206 -0.170862694300518 -0.351999817198537 0.9538 0.5536 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 I22 mock treatment -0.182 -0.161 -0.38 0.083 0.0919 0.25 0.273 0.308137305699482 0.634803727766912 0.2939 0.3762 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 I23 compound treatment -0.214 -0.193 -0.45 0.0 0.00894 0.02 -0.257 -0.221862694300518 -0.457066582946424 -0.5117 -0.7939 3131193 CMLD2_000491 CO[C@@H]1COC(=O)[C@H](C)NC(=O)C/C=C/[C@@H](C)[C@@H](COC(=O)C/C=C/[C@@H]1C)NS(=O)(=O)c2ccc(C)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 I24 compound treatment -0.15 -0.129 -0.3 -0.2 -0.191 -0.52 -0.421 -0.385862694300518 -0.794928339469041 -0.9371 -0.9374 3011157 CMLD2_000492 CO[C@H]1COC(=O)[C@H](C)COC(=O)[C@H](Cc2ccccc2)NC(=O)C/C=C/[C@H]1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 J01 compound treatment -0.095 -0.0739 -0.17 0.0 0.00894 0.02 0.0 0.0351373056994819 0.072387511116458 -0.0444 -0.2337 3131194 CMLD2_000493 O[C@@H]1C/C(=N\NC(=O)OCc2ccccc2)/[C@H]3CC[C@@H]4[C@H]([C@H]3[C@@H]1O)C(=O)N(Cc5ccccc5)C4=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 J02 compound treatment 0.286 0.307 0.72 0.176 0.185 0.51 -0.222 -0.186862694300518 -0.384961939786109 0.4883 0.5067 3011158 CMLD2_000494 O[C@@H]1C/C(=N\OCCCC#C)/[C@@H]2CC[C@@H]3[C@H]([C@H]2[C@@H]1O)C(=O)N(Cc4ccccc4)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 J03 compound treatment 0.226 0.247 0.58 0.235 0.244 0.67 -0.047 -0.0118626943005181 -0.0244387239845359 0.7085 0.7982 3131195 CMLD2_000495 OC[C@H]1O[C@@H](O/N=C/2\C[C@@H](O)[C@@H](O)[C@@H]3[C@H]4[C@@H](CC[C@H]32)C(=O)N(C4=O)c5ccc(F)cc5F)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 J04 compound treatment -0.343 -0.322 -0.76 -0.043 -0.0341 -0.09 -0.422 -0.386862694300518 -0.796988472130764 -0.9513 -0.8623 3011159 CMLD2_000496 O[C@@H](COCc1ccco1)CO/N=C/2\C[C@@H](O)[C@@H](O)[C@@H]3[C@H]4[C@@H](CC[C@@H]32)C(=O)N(Cc5ccc6OCOc6c5)C4=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 J05 mock treatment -0.154 -0.133 -0.31 -0.2 -0.191 -0.52 -0.22 -0.184862694300518 -0.380841674462662 -0.7035 -0.9771 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 J06 mock treatment 0.045 0.0661 0.16 -0.231 -0.222 -0.61 -0.231 -0.195862694300518 -0.403503133741618 -0.4954 -0.6625 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 J07 compound treatment 0.071 0.0921 0.22 0.087 0.0959 0.26 0.05 0.0851373056994819 0.175394144202622 0.3786 0.9867 3131196 CMLD2_000497 O[C@@H]1C/C(=N\OCCCC#C)/[C@@H]2CC[C@@H]3[C@H]([C@H]2[C@@H]1O)C(=O)N(C[C@@H]4CCCO4)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 J08 compound treatment 0.286 0.307 0.72 -0.074 -0.0651 -0.18 -0.1 -0.0648626943005181 -0.133625755055869 0.2368 0.3131 3131197 CMLD2_000498 C[C@H](N1C(=O)[C@@H]2CC[C@@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 J09 compound treatment 0.059 0.0801 0.19 -0.174 -0.165 -0.45 -0.162 -0.126862694300518 -0.261353980082712 -0.3039 -0.5463 3011160 CMLD2_000499 CC(=CCC/C(=C/CO\N=C\1/C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@@H]21)C(=O)N(C3=O)C(C)(C)C)/C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 J10 compound treatment 0.067 0.0881 0.21 0.391 0.4 1.1 0.3 0.335137305699482 0.69042730963344 1.1528 0.8771 3131198 CMLD2_000500 CCOC(=O)CCN1C(=O)[C@@H]2CC[C@@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/NC(=O)OCC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 J11 compound treatment -0.333 -0.312 -0.73 -0.211 -0.202 -0.56 -0.211 -0.175862694300518 -0.362300480507153 -0.9533 -0.9641 3011161 CMLD2_000501 CC(C)(C)N1C(=O)[C@@H]2CC[C@@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 J12 compound treatment 0.684 0.705 1.66 -0.04 -0.0311 -0.09 0.0 0.0351373056994819 0.072387511116458 0.9502 0.5715 3131199 CMLD2_000502 CCN1C(=O)[C@@H]2CC[C@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/OC\C=C(/C)\CCC=C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 J13 compound treatment 0.115 0.136 0.32 0.25 0.259 0.71 0.143 0.178137305699482 0.366986481742886 0.8075 0.9366 3131200 CMLD2_000503 CCOC(=O)N/N=C/1\C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@H]21)C(=O)N(C4CCCCC4)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 J14 compound treatment -0.026 -0.00488 -0.01 -0.176 -0.167 -0.46 0.103 0.138137305699482 0.284581175273955 -0.1073 -0.1987 3011162 CMLD2_000504 CCN1C(=O)[C@@H]2CC[C@@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 J15 compound treatment 0.667 0.688 1.62 0.235 0.244 0.67 0.104 0.139137305699482 0.286641307935679 1.4871 0.8376 3131201 CMLD2_000505 CC(C)CO/N=C/1\[C@H]2O[C@H]2[C@@H](O)[C@H]3[C@@H]1CCn4n3c(=O)n(C)c4=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 J16 compound treatment 0.12 0.141 0.33 -0.048 -0.0391 -0.11 -0.26 -0.224862694300518 -0.463246980931593 -0.1378 -0.2375 3011163 CMLD2_000506 O[C@@H]1[C@@H]2O[C@@H]2C(=O)C3=CC[C@@H]4[C@H]([C@@H]13)C(=O)N(Cc5ccc6OCOc6c5)C4=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 J17 compound treatment 0.059 0.0801 0.19 0.0 0.00894 0.02 0.379 0.414137305699482 0.853177789909579 0.6156 0.7043 3131202 CMLD2_000507 O[C@@H]1CC(=O)[C@H]2CC[C@@H]3[C@H]([C@H]2[C@@H]1O)C(=O)N(Cc4ccc5OCOc5c4)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 J18 compound treatment -0.342 -0.321 -0.75 0.0 0.00894 0.02 -0.08 -0.0448626943005181 -0.0924231018214039 -0.475 -0.6243 3011164 CMLD2_000508 CCN1C(=O)[C@@H]2CC[C@@H]3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)CC3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 J19 compound treatment 0.077 0.0981 0.23 -0.083 -0.0741 -0.2 0.037 0.0721373056994819 0.148612419600219 0.1016 0.2973 3131320 CMLD2_000509 CCN1C(=O)[C@@H]2CC[C@@H]3[C@@H]([C@@H]2C1=O)[C@H](O)C=CC3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 J20 compound treatment -0.143 -0.122 -0.29 0.042 0.0509 0.14 0.688 0.723137305699482 1.48975878238207 0.7754 0.5089 3131321 CMLD2_000510 C[C@@H]1/C=C/CC(=O)OC[C@@H](NS(=O)(=O)c2ccc(C)cc2)[C@H](C)/C=C/CC(=O)OC[C@H]3O[C@H]1C=C[C@@H]3O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 J21 mock treatment 0.125 0.146 0.34 0.045 0.0539 0.15 0.0 0.0351373056994819 0.072387511116458 0.3258 0.8546 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 J22 mock treatment 0.0 0.0211 0.05 -0.182 -0.173 -0.48 -0.278 -0.242862694300518 -0.500329368842612 -0.5347 -0.7727 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 J23 compound treatment -0.2 -0.179 -0.42 -0.174 -0.165 -0.45 0.056 0.0911373056994819 0.187754940172961 -0.3964 -0.6131 1952481 CMLD2_000511 CO[C@@H]1COC(=O)C/C=C/[C@@H](C)[C@@H](COC(=O)C/C=C/[C@H]1C)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 J24 compound treatment -0.333 -0.312 -0.73 -0.375 -0.366 -1.01 -0.261 -0.225862694300518 -0.465307113593317 -1.273 -0.9578 3131322 CMLD2_000512 CO[C@@H]1COC(=O)C/C=C/[C@H](C)COC(=O)[C@H](Cc2ccccc2)NC(=O)C/C=C/[C@H]1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 K01 compound treatment 0.281 0.302 0.71 -0.1 -0.0911 -0.25 0.0 0.0351373056994819 0.072387511116458 0.3077 0.4065 3131323 CMLD2_000513 OC[C@H]1O[C@@H](O/N=C/2\C[C@@H](O)[C@@H](O)[C@@H]3[C@H]4[C@@H](CC[C@@H]32)C(=O)N(Cc5ccccc5)C4=O)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 K02 compound treatment 0.0 0.0211 0.05 -0.053 -0.0441 -0.12 -0.25 -0.214862694300518 -0.442645654314361 -0.2968 -0.6429 3011055 CMLD2_000514 O[C@@H](COCc1ccco1)CO/N=C/2\C[C@@H](O)[C@@H](O)[C@@H]3[C@H]4[C@@H](CC[C@H]32)C(=O)N(Cc5ccccc5)C4=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 K03 compound treatment -0.13 -0.109 -0.26 0.048 0.0569 0.16 0.103 0.138137305699482 0.284581175273955 0.1068 0.2581 3131324 CMLD2_000515 O[C@@H]1C/C(=N\OCc2ccccc2)/[C@H]3CC[C@@H]4[C@H]([C@H]3[C@@H]1O)C(=O)N(C4=O)c5cccc(Oc6ccccc6)c5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 K04 compound treatment 0.6 0.621 1.46 0.032 0.0409 0.11 0.043 0.0781373056994819 0.160973215570559 1.0015 0.6793 3011057 CMLD2_000516 CCOC(=O)N/N=C/1\C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@@H]21)C(=O)N(Cc4ccc5OCOc5c4)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 K05 compound treatment -0.083 -0.0619 -0.15 0.778 0.787 2.16 -0.156 -0.120862694300518 -0.248993184112373 1.0206 0.4679 3131325 CMLD2_000517 CC(C)CO/N=C/1\C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@H]21)C(=O)N(Cc4ccc5OCOc5c4)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 K06 compound treatment 0.346 0.367 0.86 0.296 0.305 0.84 0.773 0.808137305699482 1.66487005862855 1.9436 0.9462 3131326 CMLD2_000518 COc1ccc(COC(=O)N/N=C/2\C[C@@H](O)[C@@H](O)[C@@H]3[C@H]4[C@@H](CC[C@@H]32)C(=O)N(C[C@@H]5CCCO5)C4=O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 K07 mock treatment -0.187 -0.166 -0.39 0.154 0.163 0.45 -0.056 -0.0208626943005181 -0.0429799179400454 0.0084 0.0141 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 K08 mock treatment -0.2 -0.179 -0.42 0.233 0.242 0.66 -0.167 -0.131862694300518 -0.271654643391329 -0.016 -0.0192 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 K09 compound treatment 0.15 0.171 0.4 0.567 0.576 1.58 0.636 0.671137305699482 1.38263188397246 1.9444 0.9087 3011058 CMLD2_000519 CC(C)(C)N1C(=O)[C@@H]2CC[C@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/OCCCC#C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 K10 compound treatment 0.333 0.354 0.83 0.448 0.457 1.26 0.056 0.0911373056994819 0.187754940172961 1.3143 0.8655 3131327 CMLD2_000520 CCOC(=O)CCN1C(=O)[C@@H]2CC[C@@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/NC(=O)OCc4ccc(OC)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 K11 compound treatment 0.4 0.421 0.99 0.586 0.595 1.63 -0.256 -0.220862694300518 -0.4550064502847 1.2531 0.6377 3011059 CMLD2_000521 O[C@@H]1C/C(=N\OCc2ccccc2)/[C@H]3CC[C@@H]4[C@H]([C@H]3[C@@H]1O)C(=O)N(C5CCCCC5)C4=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 K12 compound treatment 0.316 0.337 0.79 0.259 0.268 0.74 -0.095 -0.0598626943005181 -0.123325091747253 0.8117 0.7453 3131328 CMLD2_000522 CCN1C(=O)[C@@H]2CC[C@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/OCCCC#C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 K13 compound treatment 0.321 0.342 0.8 0.333 0.342 0.94 0.909 0.944137305699482 1.94504810062291 2.1301 0.9241 3131329 CMLD2_000523 COc1ccc(COC(=O)N/N=C/2\C[C@@H](O)[C@@H](O)[C@@H]3[C@H]4[C@@H](CC[C@H]32)C(=O)N(C5CCCCC5)C4=O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 K14 compound treatment -0.154 -0.133 -0.31 -0.123 -0.114 -0.31 0.143 0.178137305699482 0.366986481742886 -0.1495 -0.2601 3011060 CMLD2_000524 O[C@@H]1[C@@H]2O[C@@H]2/C(=N\OCc3ccccc3)/[C@H]4CCn5n([C@@H]14)c(=O)n(c6ccccc6)c5=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 K15 mock treatment 0.045 0.0661 0.16 -0.053 -0.0441 -0.12 0.258 0.293137305699482 0.603901737841063 0.3686 0.5802 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 K16 mock treatment -0.136 -0.115 -0.27 -0.097 -0.0881 -0.24 -0.059 -0.0238626943005181 -0.0491603159252152 -0.3241 -0.8854 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 K17 compound treatment -0.077 -0.0559 -0.13 -0.156 -0.147 -0.4 -0.338 -0.302862694300518 -0.623937328546009 -0.6694 -0.8868 3131330 CMLD2_000525 O[C@@H]1CC(=O)[C@@H]2CC[C@@H]3[C@H]([C@H]2[C@@H]1O)C(=O)N(C3=O)c4cccc(Oc5ccccc5)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 K18 compound treatment 0.333 0.354 0.83 -0.185 -0.176 -0.48 -0.138 -0.102862694300518 -0.211910796201354 0.0793 0.0804 3011061 CMLD2_000526 O[C@@H]1[C@@H]2O[C@@H]2C(=O)[C@H]3CCn4n([C@@H]13)c(=O)n(c5ccccc5)c4=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 K19 compound treatment -0.2 -0.179 -0.42 -0.25 -0.241 -0.66 0.053 0.0881373056994819 0.181574542187792 -0.5205 -0.6463 3131331 CMLD2_000527 CO[C@@H]1COC(=O)[C@H](C)NC(=O)C/C=C/[C@@H](OC)[C@H](C)COC(=O)C/C=C/[C@H]1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 K20 compound treatment -0.067 -0.0459 -0.11 -0.31 -0.301 -0.83 -0.037 -0.0018626943005181 -0.00383739736730313 -0.5421 -0.6498 3011062 CMLD2_000528 C[C@H]1COC(=O)C/C=C/[C@H](C)[C@H](COC(=O)[C@@H](Cc2ccccc2)NC1=O)NS(=O)(=O)c3ccc(C)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 K21 compound treatment -0.278 -0.257 -0.6 -0.536 -0.527 -1.45 -0.286 -0.250862694300518 -0.516810430136398 -1.4834 -0.8979 3011070 CMLD2_000529 CO[C@@H]1COC(=O)C/C=C/[C@H](C)[C@@H](COC(=O)[C@H](C)NC(=O)C/C=C/[C@H]1C)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 K22 compound treatment 0.133 0.154 0.36 -0.147 -0.138 -0.38 0.167 0.202137305699482 0.416429665624245 0.2307 0.3444 3011072 CMLD2_000530 CSCC[C@@H]1NC(=O)C/C=C/[C@@H](C)COC(=O)[C@@H](C)COC1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 K23 mock treatment -0.062 -0.0409 -0.1 -0.214 -0.205 -0.56 -0.136 -0.100862694300518 -0.207790530877907 -0.5008 -0.8234 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 K24 mock treatment -0.476 -0.455 -1.07 -0.171 -0.162 -0.45 -0.8 -0.764862694300518 -1.57571861826216 -1.7846 -0.9124 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 L01 compound treatment -0.053 -0.0319 -0.08 -0.095 -0.0861 -0.24 0.04 0.0751373056994819 0.154792817585389 -0.0905 -0.3093 3131332 CMLD2_000531 O[C@@H]1C/C(=N\OCc2ccccc2)/[C@H]3CC[C@@H]4[C@H]([C@H]3[C@@H]1O)C(=O)N(C4=O)c5ccc(F)cc5F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 L02 compound treatment -0.029 -0.00788 -0.02 -0.211 -0.202 -0.56 -0.083 -0.0478626943005181 -0.0986034998065738 -0.3882 -0.688 3131333 CMLD2_000532 CCOC(=O)N/N=C/1\C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@H]21)C(=O)N(Cc4ccccc4)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 L03 compound treatment -0.04 -0.0189 -0.04 0.0 0.00894 0.02 0.286 0.321137305699482 0.661585452369314 0.3705 0.5584 3011074 CMLD2_000533 CC(C)CO/N=C/1\C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@@H]21)C(=O)N(C3=O)c4cccc(Oc5ccccc5)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 L04 compound treatment 0.571 0.592 1.39 0.684 0.693 1.9 -0.06 -0.0248626943005181 -0.0512204485869384 1.8739 0.7941 3131334 CMLD2_000534 COc1ccc(COC(=O)N/N=C/2\C[C@@H](O)[C@@H](O)[C@@H]3[C@H]4[C@@H](CC[C@@H]32)C(=O)N(Cc5ccc6OCOc6c5)C4=O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 L05 compound treatment 0.182 0.203 0.48 -0.275 -0.266 -0.73 -0.125 -0.0898626943005181 -0.185129071598951 -0.2531 -0.2835 3131335 CMLD2_000535 CC(=CCC/C(=C/CO\N=C\1/C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@H]21)C(=O)N(Cc4ccc5OCOc5c4)C3=O)/C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 L06 compound treatment 0.111 0.132 0.31 0.132 0.141 0.39 0.028 0.0631373056994819 0.13007122564471 0.4781 0.9314 3011078 CMLD2_000536 O[C@@H]1C/C(=N\NC(=O)OCc2ccccc2)/[C@H]3CC[C@@H]4[C@H]([C@H]3[C@@H]1O)C(=O)N(C[C@@H]5CCCO5)C4=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 L07 mock treatment -0.154 -0.133 -0.31 0.688 0.697 1.92 -0.031 0.0041373056994819 0.00852339860303651 0.9301 0.4793 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 L08 mock treatment 0.045 0.0661 0.16 0.0 0.00894 0.02 0.0 0.0351373056994819 0.072387511116458 0.1458 0.8412 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 L09 compound treatment -0.263 -0.242 -0.57 0.0 0.00894 0.02 -0.07 -0.0348626943005181 -0.0718217752041712 -0.3558 -0.6198 3011128 CMLD2_000537 CC(C)(C)N1C(=O)[C@@H]2CC[C@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/OC[C@@H](O)COCc4ccco4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 L10 compound treatment 0.056 0.0771 0.18 -0.037 -0.0281 -0.08 0.192 0.227137305699482 0.467932982167327 0.3304 0.6507 3131336 CMLD2_000538 CCOC(=O)CCN1C(=O)[C@@H]2CC[C@@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/NC(=O)OCc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 L11 compound treatment -0.167 -0.146 -0.34 0.133 0.142 0.39 0.125 0.160137305699482 0.329904093831867 0.2175 0.3534 3011131 CMLD2_000539 CC(C)CO/N=C/1\C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@@H]21)C(=O)N(C4CCCCC4)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 L12 compound treatment -0.316 -0.295 -0.69 -0.077 -0.0681 -0.19 -0.2 -0.164862694300518 -0.339639021228197 -0.7046 -0.8866 3131337 CMLD2_000540 CCN1C(=O)[C@@H]2CC[C@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/OC[C@@H](O)COCc4ccco4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 L13 compound treatment 0.143 0.164 0.39 0.273 0.282 0.77 0.08 0.115137305699482 0.23719812405432 0.8071 0.8993 3131338 CMLD2_000541 O[C@@H]1C/C(=N\NC(=O)OCc2ccccc2)/[C@@H]3CC[C@@H]4[C@H]([C@H]3[C@@H]1O)C(=O)N(C5CCCCC5)C4=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 L14 compound treatment 0.52 0.541 1.27 -0.182 -0.173 -0.48 -0.133 -0.0978626943005181 -0.201610132892737 0.344 0.2504 3011134 CMLD2_000542 CC(C)CO/N=C/1\[C@H]2O[C@H]2[C@@H](O)[C@H]3[C@@H]1CCn4n3c(=O)n(c5ccccc5)c4=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 L15 mock treatment 0.071 0.0921 0.22 0.455 0.464 1.27 -0.368 -0.332862694300518 -0.685741308397707 0.4652 0.3178 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 L16 mock treatment -0.296 -0.275 -0.65 -0.211 -0.202 -0.56 0.07 0.105137305699482 0.216596797437087 -0.5688 -0.6469 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 L17 compound treatment -0.364 -0.343 -0.81 0.179 0.188 0.52 0.234 0.269137305699482 0.554458553959704 0.1526 0.1379 3131454 CMLD2_000543 O[C@@H]1CC(=O)[C@@H]2CC[C@@H]3[C@H]([C@H]2[C@@H]1O)C(=O)N(Cc4ccc5OCOc5c4)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 L18 compound treatment 0.2 0.221 0.52 -0.017 -0.00806 -0.02 -0.043 -0.0078626943005181 -0.0161981933376428 0.2782 0.5341 3011136 CMLD2_000544 CC[C@@H](c1ccccc1)n2c(=O)n3CC[C@H]4[C@H]([C@H](O)[C@@H]5O[C@@H]5C4=O)n3c2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 L19 compound treatment 0.053 0.0741 0.17 0.0 0.00894 0.02 -0.222 -0.186862694300518 -0.384961939786109 -0.1074 -0.2537 3131455 CMLD2_000545 CO[C@H]1COC(=O)C/C=C/[C@@H](C)[C@@H](COC(=O)[C@@H]2CCCN2C(=O)C/C=C/[C@@H]1C)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 L20 compound treatment 0.545 0.566 1.33 -0.133 -0.124 -0.34 -0.192 -0.156862694300518 -0.323157959934411 0.3855 0.273 3131456 CMLD2_000546 C[C@@H]1NC(=O)C/C=C/[C@@H](C)[C@@H](COC(=O)C/C=C/[C@@H](C)[C@@H](COC1=O)NS(=O)(=O)c2ccc(C)cc2)NS(=O)(=O)c3ccc(C)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 L21 compound treatment -0.136 -0.115 -0.27 -0.118 -0.109 -0.3 -0.07 -0.0348626943005181 -0.0718217752041712 -0.3705 -0.904 3011138 CMLD2_000547 CO[C@@H]1COC(=O)[C@H](CCSC)NC(=O)C/C=C/[C@@H](C)COC(=O)[C@H](C)NC(=O)C/C=C/[C@H]1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 L22 compound treatment -0.235 -0.214 -0.5 -0.5 -0.491 -1.35 -0.633 -0.597862694300518 -1.23167646375437 -1.7806 -0.9397 3131457 CMLD2_000548 CO[C@H]1COC(=O)[C@@H](C)COC(=O)[C@H](COCc2ccccc2)NC(=O)C/C=C/[C@H]1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 L23 mock treatment 0.0 0.0211 0.05 -0.033 -0.0241 -0.07 -0.148 -0.112862694300518 -0.232512122818587 -0.1437 -0.5824 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 L24 mock treatment 0.059 0.0801 0.19 -0.067 -0.0581 -0.16 -0.036 -8.62694300518101E-4 -0.00177726470557985 0.0157 0.0635 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 M01 compound treatment 1.225 1.25 2.65 0.263 0.272 0.75 -0.045 -0.0098626943005181 -0.0203184586610893 1.9478 0.7082 3011140 CMLD2_000549 CC(C)CO/N=C/1\C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@@H]21)C(=O)N(C3=O)c4ccc(F)cc4F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 M02 compound treatment -0.037 -0.0159 -0.04 -0.176 -0.167 -0.46 -0.037 -0.0018626943005181 -0.00383739736730313 -0.2888 -0.6271 3131458 CMLD2_000550 COc1ccc(COC(=O)N/N=C/2\C[C@@H](O)[C@@H](O)[C@@H]3[C@H]4[C@@H](CC[C@H]32)C(=O)N(Cc5ccccc5)C4=O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 M03 compound treatment -0.183 -0.162 -0.38 -0.059 -0.0501 -0.14 0.111 0.146137305699482 0.301062236567742 -0.1255 -0.2487 3131459 CMLD2_000551 CC(=CCC/C(=C/CO\N=C\1/C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@@H]21)C(=O)N(C3=O)c4cccc(Oc5ccccc5)c4)/C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 M04 compound treatment 0.253 0.274 0.64 0.036 0.0449 0.12 0.119 0.154137305699482 0.317543297861528 0.6269 0.8596 3011143 CMLD2_000552 OC[C@H]1O[C@@H](O/N=C/2\C[C@@H](O)[C@@H](O)[C@@H]3[C@H]4[C@@H](CC[C@@H]32)C(=O)N(Cc5ccc6OCOc6c5)C4=O)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 M05 compound treatment -0.053 -0.0319 -0.08 -0.026 -0.0171 -0.05 -0.045 -0.0098626943005181 -0.0203184586610893 -0.0821 -0.9046 3011168 CMLD2_000553 O[C@@H]1C/C(=N\OCCCC#C)/[C@@H]2CC[C@@H]3[C@H]([C@H]2[C@@H]1O)C(=O)N(Cc4ccc5OCOc5c4)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 M06 compound treatment 0.5 0.521 1.23 0.0 0.00894 0.02 -0.076 -0.0408626943005181 -0.0841825711745108 0.6734 0.5479 3131460 CMLD2_000554 OC[C@H]1O[C@@H](O/N=C/2\C[C@@H](O)[C@@H](O)[C@@H]3[C@H]4[C@@H](CC[C@@H]32)C(=O)N(C[C@@H]5CCCO5)C4=O)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 M07 compound treatment -0.4 -0.379 -0.89 -0.25 -0.241 -0.66 -0.235 -0.199862694300518 -0.411743664388511 -1.1347 -0.9581 3011171 CMLD2_000555 O[C@@H](COCc1ccco1)CO/N=C/2\C[C@@H](O)[C@@H](O)[C@@H]3[C@H]4[C@@H](CC[C@H]32)C(=O)N(C[C@@H]5CCCO5)C4=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 M08 compound treatment 0.353 0.374 0.88 0.364 0.373 1.02 0.237 0.272137305699482 0.560638951944874 1.4234 0.9733 3131461 CMLD2_000556 CCOC(=O)CCN1C(=O)[C@@H]2CC[C@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/OCc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 M09 mock treatment 0.0 0.0211 0.05 0.042 0.0509 0.14 0.0 0.0351373056994819 0.072387511116458 0.1513 0.9156 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 M10 mock treatment -0.174 -0.153 -0.36 0.042 0.0509 0.14 0.038 0.0731373056994819 0.150672552261942 -0.0398 -0.0962 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 M11 compound treatment -0.214 -0.193 -0.45 -0.042 -0.0331 -0.09 -0.385 -0.349862694300518 -0.720763563647003 -0.7305 -0.8529 3011173 CMLD2_000557 CC(=CCC/C(=C/CO\N=C\1/C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@@H]21)C(=O)N(C4CCCCC4)C3=O)/C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 M12 compound treatment 0.053 0.0741 0.17 0.158 0.167 0.46 0.167 0.202137305699482 0.416429665624245 0.6059 0.9415 3131462 CMLD2_000558 CCOC(=O)N/N=C/1\C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@@H]21)C(=O)N(CC)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 M13 mock treatment 0.125 0.146 0.34 0.941 0.95 2.61 -0.042 -0.00686269430051811 -0.0141380606759195 1.6973 0.6447 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 M14 mock treatment -0.044 -0.0229 -0.05 0.188 0.197 0.54 -0.143 -0.107862694300518 -0.22221145950997 0.1531 0.2605 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 M15 compound treatment 0.068 0.0891 0.21 -0.187 -0.178 -0.49 -0.143 -0.107862694300518 -0.22221145950997 -0.2897 -0.5023 3131463 CMLD2_000559 CC(=CCC/C(=C/CO\N=C\1/[C@H]2O[C@H]2[C@@H](O)[C@H]3[C@@H]1CCn4n3c(=O)n(C)c4=O)/C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 M16 compound treatment -0.25 -0.229 -0.54 0.304 0.313 0.86 -0.143 -0.107862694300518 -0.22221145950997 0.0573 0.0552 3011176 CMLD2_000560 O[C@@H]1[C@@H]2O[C@@H]2C(=O)C3=CC[C@@H]4[C@H]([C@@H]13)C(=O)N(C[C@@H]5CCCO5)C4=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 M17 compound treatment -0.045 -0.0239 -0.06 -0.265 -0.256 -0.7 0.274 0.309137305699482 0.636863860428635 -0.071 -0.0746 3131464 CMLD2_000561 O[C@@H]1CC(=O)[C@H]2CC[C@@H]3[C@H]([C@H]2[C@@H]1O)C(=O)N(C[C@@H]4CCCO4)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 M18 compound treatment -0.25 -0.229 -0.54 -0.037 -0.0281 -0.08 -0.091 -0.0558626943005181 -0.11508456110036 -0.4218 -0.7587 3011178 CMLD2_000562 Cn1c(=O)n2CC[C@H]3[C@H]([C@H](O)[C@@H]4O[C@@H]4C3=O)n2c1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 M19 compound treatment 0.0 0.0211 0.05 -0.516 -0.507 -1.39 -0.175 -0.139862694300518 -0.288135704685115 -0.9421 -0.6618 3131465 CMLD2_000563 CO[C@@H]1COC(=O)C/C=C/[C@@H](C)[C@@H](COC(=O)[C@@H](C)COC(=O)C/C=C/[C@H]1C)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 M20 compound treatment -0.167 -0.146 -0.34 -0.273 -0.264 -0.73 -0.107 -0.0718626943005181 -0.148046683687932 -0.7025 -0.8607 3011181 CMLD2_000564 CO[C@@H]1COC(=O)C/C=C/[C@H](C)[C@H](COC(=O)C/C=C/[C@@H]1C)NS(=O)(=O)c2ccc(C)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 M21 compound treatment -0.25 -0.229 -0.54 -0.304 -0.295 -0.81 0.304 0.339137305699482 0.698667840280333 -0.3756 -0.3135 3131466 CMLD2_000565 CO[C@@H]1COC(=O)[C@@H](C)NC(=O)C/C=C/[C@@H](C)[C@@H](COC(=O)[C@H](COCc2ccccc2)NC(=O)C/C=C/[C@H]1C)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 M22 compound treatment -0.278 -0.257 -0.6 -0.217 -0.208 -0.57 -0.296 -0.260862694300518 -0.537411756753631 -0.9892 -0.9989 3011183 CMLD2_000566 CO[C@H]1COC(=O)C/C=C/[C@H](C)[C@H](COC(=O)[C@H](C)COC(=O)C/C=C/[C@@H]1C)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 M23 compound treatment -0.062 -0.0409 -0.1 0.52 0.529 1.45 -0.073 -0.0378626943005181 -0.078002173189341 0.7386 0.5063 3131467 CMLD2_000567 CO[C@@H]1COC(=O)[C@H](C)NC(=O)C/C=C/[C@@H](C)[C@@H](COC(=O)[C@H](C)NC(=O)C/C=C/[C@H]1C)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 M24 compound treatment 0.0 0.0211 0.05 0.1 0.109 0.3 0.167 0.202137305699482 0.416429665624245 0.4419 0.8577 3131468 CMLD2_000568 CO[C@@H]1COC(=O)C/C=C/[C@H](C)[C@H](COC(=O)[C@H](Cc2ccccc2)NC(=O)C/C=C/[C@H]1C)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 N01 compound treatment -0.258 -0.237 -0.56 -0.312 -0.303 -0.83 0.0 0.0351373056994819 0.072387511116458 -0.7607 -0.7572 3131469 CMLD2_000569 CC(=CCC/C(=C/CO\N=C\1/C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@@H]21)C(=O)N(C3=O)c4ccc(F)cc4F)/C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 N02 compound treatment -0.227 -0.206 -0.48 -0.125 -0.116 -0.32 -0.2 -0.164862694300518 -0.339639021228197 -0.6598 -0.9818 3011201 CMLD2_000570 O[C@@H]1C/C(=N\NC(=O)OCc2ccccc2)/[C@@H]3CC[C@@H]4[C@H]([C@H]3[C@@H]1O)C(=O)N(Cc5ccccc5)C4=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 N03 compound treatment 0.5 0.521 1.23 -0.056 -0.0471 -0.13 0.0 0.0351373056994819 0.072387511116458 0.6749 0.5466 3131470 CMLD2_000571 O[C@@H]1C/C(=N\OCCCC#C)/[C@H]2CC[C@@H]3[C@H]([C@H]2[C@@H]1O)C(=O)N(C3=O)c4cccc(Oc5ccccc5)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 N04 compound treatment 0.0 0.0211 0.05 -0.08 -0.0711 -0.2 0.41 0.445137305699482 0.917041902423 0.4454 0.4744 3131471 CMLD2_000572 O[C@@H]1C/C(=N\NC(=O)OCc2ccccc2)/[C@H]3CC[C@@H]4[C@H]([C@H]3[C@@H]1O)C(=O)N(Cc5ccc6OCOc6c5)C4=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 N05 compound treatment 0.037 0.0581 0.14 -0.269 -0.26 -0.71 -0.346 -0.310862694300518 -0.640418389839795 -0.7034 -0.7257 3011203 CMLD2_000573 O[C@@H](COCc1ccco1)CO/N=C/2\C[C@@H](O)[C@@H](O)[C@@H]3[C@H]4[C@@H](CC[C@H]32)C(=O)N(Cc5ccc6OCOc6c5)C4=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 N06 compound treatment -0.143 -0.122 -0.29 0.167 0.176 0.48 -0.138 -0.102862694300518 -0.211910796201354 -0.0088 -0.0146 3131472 CMLD2_000574 C[C@H](N1C(=O)[C@@H]2CC[C@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/OCc4ccccc4)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 N07 compound treatment -0.077 -0.0559 -0.13 -0.208 -0.199 -0.55 0.033 0.0681373056994819 0.140371888953326 -0.3106 -0.5358 3011205 CMLD2_000575 CCOC(=O)N/N=C/1\C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@H]21)C(=O)N(C[C@@H]4CCCO4)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 N08 compound treatment 0.133 0.154 0.36 -0.042 -0.0331 -0.09 2.481 2.51613730569948 3.05595457427604 1.9212 0.624 3131588 CMLD2_000576 CCOC(=O)CCN1C(=O)[C@@H]2CC[C@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/OCC(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 N09 mock treatment 0.2 0.221 0.52 -0.08 -0.0711 -0.2 -0.293 -0.257862694300518 -0.531231358768461 -0.1191 -0.155 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 N10 mock treatment 0.118 0.139 0.33 0.261 0.27 0.74 0.059 0.0941373056994819 0.193935338158131 0.7292 0.8747 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 N11 compound treatment 0.167 0.188 0.44 0.0 0.00894 0.02 4.5 4.53513730569948 3.56789757856362 2.3296 0.648 3011207 CMLD2_000577 O[C@@H]1C/C(=N\OCCCC#C)/[C@H]2CC[C@@H]3[C@H]([C@H]2[C@@H]1O)C(=O)N(C4CCCCC4)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 N12 compound treatment 0.158 0.179 0.42 -0.353 -0.344 -0.95 5.32 5.35513730569948 3.69223673402333 1.8292 0.477 3131589 CMLD2_000578 CCN1C(=O)[C@@H]2CC[C@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/NC(=O)OCc4ccc(OC)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 N13 mock treatment 0.2 0.221 0.52 0.059 0.0679 0.19 -0.077 -0.0418626943005181 -0.0862427038362341 0.3583 0.6406 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 N14 mock treatment -0.053 -0.0319 -0.08 0.063 0.0719 0.2 -0.2 -0.164862694300518 -0.339639021228197 -0.1253 -0.3131 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 N15 compound treatment 0.15 0.171 0.4 0.059 0.0679 0.19 -0.327 -0.291862694300518 -0.601275869267053 -0.007 -0.0093 3131590 CMLD2_000579 Cn1c(=O)n2CC[C@H]/3[C@H]([C@H](O)[C@@H]4O[C@@H]4\C3=N/OCCCC#C)n2c1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 N16 compound treatment -0.32 -0.299 -0.7 -0.24 -0.231 -0.63 -0.143 -0.107862694300518 -0.22221145950997 -0.9008 -0.9257 3011210 CMLD2_000580 C[C@@H](N1C(=O)[C@@H]2CC=C3[C@@H]([C@@H]2C1=O)[C@H](O)[C@@H]4O[C@@H]4C3=O)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 N17 compound treatment 0.28 0.301 0.71 0.063 0.0719 0.2 0.227 0.262137305699482 0.540037625327641 0.8349 0.915 3131591 CMLD2_000581 C[C@H](N1C(=O)[C@@H]2CC[C@H]3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)CC3=O)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 N18 compound treatment 0.071 0.0921 0.22 -0.107 -0.0981 -0.27 -0.273 -0.237862694300518 -0.490028705533996 -0.3134 -0.5225 3011211 CMLD2_000582 O[C@@H]1[C@@H]2O[C@@H]2C(=O)[C@H]3CCn4n([C@@H]13)c(=O)n(Cc5cc6OCOc6cc5Cl)c4=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 N19 compound treatment -0.462 -0.441 -1.04 0.263 0.272 0.75 -0.286 -0.250862694300518 -0.516810430136398 -0.4658 -0.3378 3131592 CMLD2_000583 CO[C@@H]1COC(=O)C/C=C/[C@H](C)[C@H](COC(=O)[C@H](C)COC(=O)C/C=C/[C@H]1C)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 N20 compound treatment -0.286 -0.265 -0.62 -0.042 -0.0331 -0.09 -0.217 -0.181862694300518 -0.374661276477493 -0.6285 -0.8578 3131593 CMLD2_000584 CO[C@H]1COC(=O)C/C=C/[C@@H](C)COC(=O)[C@H]2CCCN2C(=O)C/C=C/[C@H]1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 N21 compound treatment -0.062 -0.0409 -0.1 0.038 0.0469 0.13 -0.136 -0.100862694300518 -0.207790530877907 -0.101 -0.3844 3011214 CMLD2_000585 CO[C@@H]1/C=C/CC(=O)N2CCC[C@H]2C(=O)OC[C@H](C)C(=O)OC[C@H]1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 N22 compound treatment -0.312 -0.291 -0.68 -0.241 -0.232 -0.64 -0.118 -0.0828626943005181 -0.170708142966888 -0.8618 -0.9064 3011226 CMLD2_000586 CO[C@H]1COC(=O)[C@H](C)COC(=O)[C@@H](OCc2ccccc2)/C=C/[C@@H]1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 N23 compound treatment -0.375 -0.354 -0.83 -0.045 -0.0361 -0.1 -0.389 -0.353862694300518 -0.729004094293896 -0.9587 -0.8629 3131594 CMLD2_000587 CO[C@@H]1COC(=O)[C@@H]2CCCN2C(=O)C/C=C/[C@@H](C)[C@@H](COC(=O)[C@@H]3CCCN3C(=O)C/C=C/[C@H]1C)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 N24 compound treatment -0.105 -0.0839 -0.2 -0.196 -0.187 -0.51 -0.12 -0.0848626943005181 -0.174828408290335 -0.5116 -0.8857 3131054 CMLD2_000588 CO[C@@H]1COC(=O)[C@@H](C)NC(=O)C/C=C/[C@@H](C)[C@@H](COC(=O)[C@H](Cc2ccccc2)NC(=O)C/C=C/[C@H]1C)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 O01 compound treatment -0.069 -0.0479 -0.11 0.0 0.00894 0.02 0.045 0.0801373056994819 0.165093480894005 0.0445 0.2208 3131595 CMLD2_000589 O[C@@H]1C/C(=N\OCCCC#C)/[C@H]2CC[C@@H]3[C@H]([C@H]2[C@@H]1O)C(=O)N(C3=O)c4ccc(F)cc4F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 O02 compound treatment -0.087 -0.0659 -0.15 -0.138 -0.129 -0.35 -0.16 -0.124862694300518 -0.257233714759266 -0.4427 -0.9527 3011229 CMLD2_000590 OC[C@H]1O[C@@H](O/N=C/2\C[C@@H](O)[C@@H](O)[C@@H]3[C@H]4[C@@H](CC[C@H]32)C(=O)N(Cc5ccccc5)C4=O)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 O03 compound treatment 0.364 0.385 0.91 -0.136 -0.127 -0.35 -0.303 -0.267862694300518 -0.551832685385694 0.0029 0.0026 3131596 CMLD2_000591 O[C@@H](COCc1ccco1)CO/N=C/2\C[C@@H](O)[C@@H](O)[C@@H]3[C@H]4[C@@H](CC[C@@H]32)C(=O)N(C4=O)c5cccc(Oc6ccccc6)c5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 O04 compound treatment 0.034 0.0551 0.13 0.069 0.0779 0.21 -0.052 -0.0168626943005181 -0.0347393872931522 0.1785 0.706 3011196 CMLD2_000592 O[C@@H]1C/C(=N\OCc2ccccc2)/[C@@H]3CC[C@@H]4[C@H]([C@H]3[C@@H]1O)C(=O)N(C4=O)c5cccc(Oc6ccccc6)c5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 O05 compound treatment 0.148 0.169 0.4 0.026 0.0349 0.1 -0.156 -0.120862694300518 -0.248993184112373 0.1414 0.2951 3131597 CMLD2_000593 CCOC(=O)N/N=C/1\C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@H]21)C(=O)N(Cc4ccc5OCOc5c4)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 O06 compound treatment 0.188 0.209 0.49 -0.074 -0.0651 -0.18 0.194 0.229137305699482 0.472053247490773 0.4534 0.6432 3131598 CMLD2_000594 CC(C)CO/N=C/1\C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@@H]21)C(=O)N([C@@H](C)c4ccccc4)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 O07 compound treatment 0.211 0.232 0.55 0.0 0.00894 0.02 0.087 0.122137305699482 0.251619052686383 0.4747 0.7889 3011231 CMLD2_000595 COc1ccc(COC(=O)N/N=C/2\C[C@@H](O)[C@@H](O)[C@@H]3[C@H]4[C@@H](CC[C@H]32)C(=O)N(C[C@@H]5CCCO5)C4=O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 O08 compound treatment 0.357 0.378 0.89 0.054 0.0629 0.17 -0.37 -0.334862694300518 -0.689861573721153 0.2151 0.1889 3131599 CMLD2_000596 CCOC(=O)CCN1C(=O)[C@@H]2CC[C@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/OC\C=C(/C)\CCC=C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 O09 compound treatment 0.063 0.0841 0.2 0.036 0.0449 0.12 0.263 0.298137305699482 0.614202401149679 0.5402 0.8222 3011237 CMLD2_000597 CCOC(=O)N/N=C/1\C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@@H]21)C(=O)N(C3=O)C(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 O10 compound treatment 0.0 0.0211 0.05 -0.032 -0.0231 -0.06 -0.083 -0.0478626943005181 -0.0986034998065738 -0.0648 -0.5092 3131600 CMLD2_000598 CCOC(=O)CCN1C(=O)[C@@H]2CC[C@@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 O11 mock treatment 0.059 0.0801 0.19 0.054 0.0629 0.17 -0.209 -0.173862694300518 -0.358180215183706 0.0019 0.0043 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 O12 mock treatment -0.208 -0.187 -0.44 0.111 0.12 0.33 0.091 0.126137305699482 0.259859583333276 0.0865 0.1423 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 O13 compound treatment 0.083 0.104 0.24 0.0 0.00894 0.02 0.286 0.321137305699482 0.661585452369314 0.5376 0.7615 3011239 CMLD2_000599 OC[C@H]1O[C@@H](O/N=C/2\C[C@@H](O)[C@@H](O)[C@@H]3[C@H]4[C@@H](CC[C@H]32)C(=O)N(C5CCCCC5)C4=O)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 O14 compound treatment -0.136 -0.115 -0.27 -0.194 -0.185 -0.51 -0.194 -0.158862694300518 -0.327278225257857 -0.6386 -0.9641 3131601 CMLD2_000600 CC(=CCC/C(=C/CO\N=C\1/[C@H]2O[C@H]2[C@@H](O)[C@H]3[C@@H]1CCn4n3c(=O)n(c5ccccc5)c4=O)/C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 O15 compound treatment -0.28 -0.259 -0.61 0.308 0.317 0.87 -0.242 -0.206862694300518 -0.426164593020574 -0.0949 -0.0828 3131602 CMLD2_000601 Cn1c(=O)n2CC[C@H]/3[C@H]([C@H](O)[C@@H]4O[C@@H]4\C3=N/OC[C@@H](O)COCc5ccco5)n2c1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 O16 compound treatment 0.214 0.235 0.55 0.281 0.29 0.8 -0.327 -0.291862694300518 -0.601275869267053 0.4322 0.3787 3012175 CMLD2_000602 CCOC(=O)CCN1C(=O)[C@@H]2CC=C3[C@@H]([C@@H]2C1=O)[C@H](O)[C@@H]4O[C@@H]4C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 O17 compound treatment -0.111 -0.0899 -0.21 0.0 0.00894 0.02 0.0 0.0351373056994819 0.072387511116458 -0.0661 -0.294 3012176 CMLD2_000603 O[C@@H]1CC(=O)[C@@H]2CC[C@@H]3[C@H]([C@H]2[C@@H]1O)C(=O)N(C[C@@H]4CCCO4)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 O18 compound treatment 0.25 0.271 0.64 0.259 0.268 0.74 -0.097 -0.0618626943005181 -0.1274453570707 0.7197 0.7326 3012177 CMLD2_000604 O[C@@H]1C=CC(=O)[C@@H]2CC[C@@H]3[C@H]([C@@H]12)C(=O)N(Cc4ccccc4)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 O19 compound treatment -0.095 -0.0739 -0.17 -0.394 -0.385 -1.06 0.045 0.0801373056994819 0.165093480894005 -0.6159 -0.5677 3012178 CMLD2_000605 CO[C@@H]1COC(=O)C/C=C/[C@@H](C)[C@H]2O[C@H](COC(=O)C/C=C/[C@H]1C)[C@@H](O)C=C2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 O20 compound treatment -0.267 -0.246 -0.58 -0.533 -0.524 -1.44 -0.24 -0.204862694300518 -0.422044327697128 -1.409 -0.8761 3012179 CMLD2_000606 CO[C@H]1COC(=O)C/C=C/[C@@H](C)COC(=O)[C@@H](OCc2ccccc2)\C=C\[C@@H]1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 O21 compound treatment -0.062 -0.0409 -0.1 -0.25 -0.241 -0.66 -0.152 -0.116862694300518 -0.24075265346548 -0.5769 -0.8111 3131603 CMLD2_000607 CO[C@@H]1/C=C/CC(=O)N2CCC[C@H]2C(=O)OC[C@@H](C)C(=O)OC[C@H]1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 O22 compound treatment -0.187 -0.166 -0.39 -0.139 -0.13 -0.36 -0.043 -0.0078626943005181 -0.0161981933376428 -0.441 -0.833 3011105 CMLD2_000608 CO[C@H]1COC(=O)C/C=C/[C@H](C)[C@@H](COC(=O)[C@@H](C)COC(=O)C/C=C/[C@@H]1C)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 O23 compound treatment -0.353 -0.332 -0.78 0.071 0.0799 0.22 -0.355 -0.319862694300518 -0.658959583795304 -0.7044 -0.6741 3012180 CMLD2_000609 CO[C@H]1COC(=O)C/C=C/[C@H](C)[C@H](COC(=O)C/C=C/[C@@H]1C)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 O24 compound treatment -0.304 -0.283 -0.67 -0.265 -0.256 -0.7 -0.522 -0.486862694300518 -1.00300173830309 -1.3695 -0.9823 3131604 CMLD2_000610 CO[C@@H]1COC(=O)C/C=C/[C@H](C)[C@H](COC(=O)[C@@H](C)NC(=O)C/C=C/[C@H]1C)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 P01 compound treatment -0.091 -0.0699 -0.16 -0.13 -0.121 -0.33 0.036 0.0711373056994819 0.146552286938496 -0.2023 -0.5072 3131605 CMLD2_000611 O[C@@H](COCc1ccco1)CO/N=C/2\C[C@@H](O)[C@@H](O)[C@@H]3[C@H]4[C@@H](CC[C@@H]32)C(=O)N(C4=O)c5ccc(F)cc5F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 P02 compound treatment -0.08 -0.0589 -0.14 0.034 0.0429 0.12 1.4 1.43513730569948 2.48317588493906 1.4218 0.571 3012181 CMLD2_000612 O[C@@H]1C/C(=N\OCc2ccccc2)/[C@@H]3CC[C@@H]4[C@H]([C@H]3[C@@H]1O)C(=O)N(C4=O)c5ccc(F)cc5F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 P03 compound treatment 0.0 0.0211 0.05 0.088 0.0969 0.27 0.031 0.0661373056994819 0.13625162362988 0.2611 0.861 3131606 CMLD2_000613 CCOC(=O)N/N=C/1\C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@@H]21)C(=O)N(C3=O)c4cccc(Oc5ccccc5)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 P04 compound treatment -0.077 -0.0559 -0.13 0.013 0.0219 0.06 0.023 0.0581373056994819 0.119770562336093 0.0281 0.1494 3012182 CMLD2_000614 CC(C)CO/N=C/1\C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@H]21)C(=O)N(C3=O)c4cccc(Oc5ccccc5)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 P05 compound treatment 0.1 0.121 0.28 1.065 1.07 2.86 1.037 1.07213730569948 2.17022996017044 3.0697 0.852 3131723 CMLD2_000615 COc1ccc(COC(=O)N/N=C/2\C[C@@H](O)[C@@H](O)[C@@H]3[C@H]4[C@@H](CC[C@H]32)C(=O)N(Cc5ccc6OCOc6c5)C4=O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 P06 compound treatment -0.065 -0.0439 -0.1 -0.062 -0.0531 -0.15 0.234 0.269137305699482 0.554458553959704 0.1763 0.3027 3131724 CMLD2_000616 C[C@H](N1C(=O)[C@@H]2CC[C@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/OC\C=C(/C)\CCC=C(C)C)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 P07 compound treatment 0.171 0.192 0.45 0.242 0.251 0.69 -0.103 -0.0678626943005181 -0.139806153041039 0.5783 0.6916 3012183 CMLD2_000617 O[C@@H]1C/C(=N\NC(=O)OCc2ccccc2)/[C@@H]3CC[C@@H]4[C@H]([C@H]3[C@@H]1O)C(=O)N(C[C@@H]5CCCO5)C4=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 P08 compound treatment 0.25 0.271 0.64 0.103 0.112 0.31 -0.061 -0.0258626943005181 -0.0532805812486617 0.5151 0.7253 3131725 CMLD2_000618 CCOC(=O)CCN1C(=O)[C@@H]2CC[C@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/OCCCC#C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 P09 compound treatment -0.136 -0.115 -0.27 0.794 0.803 2.21 -0.034 0.00113730569948189 0.00234300061786669 1.1191 0.5035 3012184 CMLD2_000619 COc1ccc(COC(=O)N/N=C/2\C[C@@H](O)[C@@H](O)[C@@H]3[C@H]4[C@@H](CC[C@@H]32)C(=O)N(C4=O)C(C)(C)C)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 P10 compound treatment 0.1 0.121 0.28 -0.075 -0.0661 -0.18 -0.067 -0.0318626943005181 -0.0656413772190014 0.0218 0.0634 3131726 CMLD2_000620 CC(C)(C)N1C(=O)[C@@H]2CC[C@@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/OCc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 P11 mock treatment -0.095 -0.0739 -0.17 -0.143 -0.134 -0.37 0.161 0.196137305699482 0.404068869653905 -0.0797 -0.139 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 P12 mock treatment -0.227 -0.206 -0.48 -0.114 -0.105 -0.29 0.133 0.168137305699482 0.346385155125654 -0.2463 -0.3722 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 P13 compound treatment 0.286 0.307 0.72 0.043 0.0519 0.14 -0.143 -0.107862694300518 -0.22221145950997 0.3712 0.4826 3131727 CMLD2_000621 CCN1C(=O)[C@@H]2CC[C@@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/OCc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 P14 compound treatment 0.0 0.0211 0.05 -0.25 -0.241 -0.66 -0.056 -0.0208626943005181 -0.0429799179400454 -0.3785 -0.5687 3012185 CMLD2_000622 O[C@@H]1[C@@H]2O[C@@H]2/C(=N\OCCCC#C)/[C@H]3CCn4n([C@@H]13)c(=O)n(c5ccccc5)c4=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 P15 compound treatment 0.12 0.141 0.33 0.065 0.0739 0.2 0.07 0.105137305699482 0.216596797437087 0.434 0.9744 3131728 CMLD2_000623 O[C@@H]1[C@@H]2O[C@@H]2/C(=N\OCc3ccccc3)/[C@H]4CCn5n([C@@H]14)c(=O)n(Cc6cc7OCOc7cc6Cl)c5=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 P16 compound treatment 0.174 0.195 0.46 -0.377 -0.368 -1.01 -0.535 -0.499862694300518 -1.02978346290549 -0.9134 -0.6031 3012186 CMLD2_000624 CC(C)(C)N1C(=O)[C@@H]2CC=C3[C@@H]([C@@H]2C1=O)[C@H](O)[C@@H]4O[C@@H]4C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 P17 compound treatment -0.04 -0.0189 -0.04 0.135 0.144 0.4 -0.019 0.0161373056994819 0.0332449905437158 0.2219 0.5556 3131729 CMLD2_000625 C[C@H](N1C(=O)[C@@H]2CC[C@@H]3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)CC3=O)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 P18 compound treatment -0.129 -0.108 -0.25 -0.25 -0.241 -0.66 0.196 0.231137305699482 0.47617351281422 -0.254 -0.2973 3012187 CMLD2_000626 O[C@@H]1C=CC(=O)[C@@H]2CC[C@@H]3[C@H]([C@@H]12)C(=O)N(C3=O)c4ccc(F)cc4F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 P19 compound treatment -0.344 -0.323 -0.76 -0.107 -0.0981 -0.27 -0.355 -0.319862694300518 -0.658959583795304 -0.9745 -0.9361 3131730 CMLD2_000627 CO[C@@H]1COC(=O)C/C=C/[C@@H](C)[C@H]2O[C@H](COC(=O)C/C=C/[C@H]1C)[C@H](O)C=C2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 P20 compound treatment -0.545 -0.524 -1.23 -0.437 -0.428 -1.18 -0.71 -0.674862694300518 -1.39030667870707 -2.1933 -0.9974 3012188 CMLD2_000628 C[C@H]/1COC(=O)C\C=C\[C@@H](C)[C@H]2O[C@H](COC(=O)C\C=C1)[C@@H](O)C=C2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 P21 compound treatment -0.35 -0.329 -0.77 -0.361 -0.352 -0.97 -0.375 -0.339862694300518 -0.70016223702977 -1.4094 -0.9905 3131731 CMLD2_000629 CO[C@@H]1COC(=O)C/C=C/[C@H](C)[C@H](COC(=O)[C@@H]2CCCN2C(=O)C/C=C/[C@H]1C)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 P22 compound treatment 0.0 0.0211 0.05 -0.057 -0.0481 -0.13 0.147 0.182137305699482 0.375227012389779 0.1691 0.4218 3012189 CMLD2_000630 CSCC[C@@H]1NC(=O)C/C=C/[C@@H](C)COC(=O)[C@H](C)COC1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 P23 compound treatment -0.045 -0.0239 -0.06 -0.109 -0.1 -0.27 -0.235 -0.199862694300518 -0.411743664388511 -0.4289 -0.8608 3131732 CMLD2_000631 CO[C@H]1COC(=O)[C@@H](OCc2ccccc2)/C=C/[C@H](C)[C@H](COC(=O)[C@H](OCc3ccccc3)/C=C/[C@@H]1C)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2110 P24 compound treatment 0.0 0.0211 0.05 0.094 0.103 0.28 -0.03 0.0051373056994819 0.0105835312647598 0.1981 0.6893 3131733 CMLD2_000632 CO[C@H]1COC(=O)C/C=C/[C@@H](C)COC(=O)[C@@H](C)NC(=O)C/C=C/[C@@H]1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 A01 compound treatment 0.417 0.438 1.03 -0.059 -0.0501 -0.14 -0.159 -0.123862694300518 -0.255173582097543 0.3683 0.344 3012190 CMLD2_000633 CO[C@@H]1COC(=O)[C@@H](C)COC(=O)[C@@H](C)NC(=O)C/C=C/[C@@H]1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 A02 compound treatment 0.027 0.0481 0.11 0.0 0.00894 0.02 -0.053 -0.0178626943005181 -0.0367995199548755 0.0583 0.4797 3131321 CMLD2_000634 C[C@@H]1/C=C/CC(=O)OC[C@@H](NS(=O)(=O)c2ccc(C)cc2)[C@H](C)/C=C/CC(=O)OC[C@H]3O[C@H]1C=C[C@@H]3O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 A03 compound treatment -0.121 -0.0999 -0.23 -0.187 -0.178 -0.49 -0.136 -0.100862694300518 -0.207790530877907 -0.5381 -0.9259 3131734 CMLD2_000635 CO[C@@H]1COC(=O)[C@@H](C)NC(=O)C/C=C/[C@H](C)[C@H](COC(=O)CCC[C@H]1C)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 A04 compound treatment 0.093 0.114 0.27 0.0 0.00894 0.02 0.0 0.0351373056994819 0.072387511116458 0.211 0.7558 3131735 CMLD2_000636 COc1ccc(O[C@H]2C=C[C@H](O[C@@H]2COC(=O)CC/C(=N/O[C@H](C)c3cn(nn3)[C@@H]4COC[C@H]4O)/C)c5ccccc5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 A05 compound treatment 0.207 0.228 0.54 0.852 0.861 2.37 -0.085 -0.0498626943005181 -0.10272376513002 1.6163 0.6657 3012191 CMLD2_000637 C[C@H](O/N=C(\C)/CCC(=O)OC[C@H]1O[C@@H](C=C[C@@H]1Oc2ccc(C)cc2)C#Cc3ccccc3)c4cn(nn4)[C@H](CO)Cc5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 A06 compound treatment -0.176 -0.155 -0.36 0.04 0.0489 0.13 -0.08 -0.0448626943005181 -0.0924231018214039 -0.1861 -0.4661 3131736 CMLD2_000638 C[C@H](O/N=C/C[C@H]1O[C@H](COC(=O)C)[C@@H](OC(=O)C)C=C1)c2cn(nn2)[C@H](CO)Cc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 A07 compound treatment 0.0 0.0211 0.05 -0.389 -0.38 -1.04 -0.244 -0.208862694300518 -0.430284858344021 -0.8227 -0.7277 3012192 CMLD2_000639 CC(=O)OC[C@H]1O[C@@H](O/N=C(\C)/CCN2CCCCc3nc(C)c(C)cc23)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H]1OC(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 A08 compound treatment -0.091 -0.0699 -0.16 0.0 0.00894 0.02 -0.026 0.0091373056994819 0.0188240619116529 -0.0699 -0.4176 3131737 CMLD2_000640 CC(=O)OC[C@H]1O[C@@H](O/N=C(\C)/CCN2CCCc3nc(C)c(C)cc23)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H]1OC(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 A09 compound treatment -0.229 -0.208 -0.49 0.043 0.0519 0.14 0.0 0.0351373056994819 0.072387511116458 -0.1581 -0.3073 3131738 CMLD2_000641 COC(=O)[C@@H]1CC[C@H](C)[C@H](N1C(=O)c2ccc(/C=N/O[C@@H]3O[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]3OC(=O)C)cc2)c4ccc(C)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 A10 compound treatment 0.143 0.164 0.39 -0.043 -0.0341 -0.09 -0.136 -0.100862694300518 -0.207790530877907 0.0489 0.1091 3012193 CMLD2_000642 COC(=O)C/C=C/[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)\C=N\O[C@@H](C)c2cc(no2)c3c(C)cc(C)cc3C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 A11 compound treatment 0.133 0.154 0.36 0.143 0.152 0.42 -0.031 0.0041373056994819 0.00852339860303651 0.4553 0.8233 3131739 CMLD2_000643 COc1cccc(c1)[C@H]2Oc3ccc(OC)cc3/C(=N\O[C@H](C)c4cn(nn4)[C@@H]5COC[C@H]5O)/[C@@H]2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 A12 compound treatment -0.348 -0.327 -0.77 0.0 0.00894 0.02 -0.053 -0.0178626943005181 -0.0367995199548755 -0.451 -0.5856 3012194 CMLD2_000644 CCN1C(=O)[C@@H]2CC[C@@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/O[C@H]4C=C[C@@H](CC=C)O[C@@H]4CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 A13 mock treatment 0.032 0.0531 0.12 0.0 0.00894 0.02 -0.167 -0.131862694300518 -0.271654643391329 -0.0705 -0.235 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 A14 mock treatment -0.033 -0.0119 -0.03 0.063 0.0719 0.2 0.211 0.246137305699482 0.507075502740069 0.3908 0.717 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 A15 compound treatment -0.171 -0.15 -0.35 0.176 0.185 0.51 -0.091 -0.0558626943005181 -0.11508456110036 0.0234 0.0372 3131740 CMLD2_000645 CCc1cc2CN(CC/C(=N/OC[C@H]3O[C@@H](C=C[C@@H]3Oc4ccc(OC)cc4)c5ccccc5)/C)CCc2nc1CC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 A16 compound treatment 0.196 0.217 0.51 0.125 0.134 0.37 -0.163 -0.127862694300518 -0.263414112744436 0.3553 0.5206 3131741 CMLD2_000646 CCc1cc2CN(CC/C(=N/O[C@@H]3O[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]3OC(=O)C)/C)CCc2nc1CC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 A17 compound treatment 0.25 0.271 0.64 0.227 0.236 0.65 -0.197 -0.161862694300518 -0.333458623243027 0.55 0.5678 3012195 CMLD2_000647 C[C@H](O/N=C(\C)/CCN1CCc2nc(c3ccccc3)c(cc2C1)c4ccccc4)c5cc(no5)c6c(C)cc(C)cc6C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 A18 compound treatment -0.125 -0.104 -0.24 -0.043 -0.0341 -0.09 0.162 0.197137305699482 0.406129002315628 0.0394 0.0815 3131860 CMLD2_000648 CO[C@H](/C=N/O[C@@H](C)c1cc(no1)c2c(C)cc(C)cc2C)[C@H](C)/C=C/CC(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 A19 compound treatment 0.556 0.577 1.36 0.211 0.22 0.6 -0.114 -0.0788626943005181 -0.162467612319995 1.039 0.695 3012196 CMLD2_000649 C[C@H](ON=C(C)C)c1cc(no1)c2c(C)cc(C)cc2C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 A20 compound treatment 0.25 0.271 0.64 0.05 0.0589 0.16 0.0 0.0351373056994819 0.072387511116458 0.5035 0.7606 3131861 CMLD2_000650 CO/N=C/[C@@H](C)[C@H](OCc1ccccc1)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 A21 compound treatment -0.048 -0.0269 -0.06 -0.174 -0.165 -0.45 0.045 0.0801373056994819 0.165093480894005 -0.203 -0.4171 3131714 CMLD2_000651 COC(=O)C1=C(C)N(Cc2ccccc2)[C@]3(O[C@]4([C@H]5CCCC(=O)[C@H]53)C(=O)OC)N([C@@H]1c6ccccc6)C4=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 A22 compound treatment -0.067 -0.0459 -0.11 0.04 0.0489 0.13 -0.167 -0.131862694300518 -0.271654643391329 -0.1415 -0.4398 3012197 CMLD2_000652 C[C@@H]1CC[C@@H]2N(C[C@@H](COC=C)OC2=O)[C@H]1c3ccc(Br)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 A23 mock treatment 0.0 0.0211 0.05 -0.092 -0.0831 -0.23 1.024 1.05913730569948 2.15712510550069 1.1423 0.5265 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 A24 mock treatment -0.059 -0.0379 -0.09 0.0 0.00894 0.02 0.158 0.193137305699482 0.397888471668735 0.1925 0.4711 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 B01 compound treatment -0.5 -0.479 -1.13 -0.437 -0.428 -1.18 -0.462 -0.426862694300518 -0.879393778599695 -1.8372 -0.9926 3131862 CMLD2_000653 CO[C@H]1COC(=O)C/C=C/[C@H](C)COC(=O)[C@@H](C)NC(=O)C/C=C/[C@@H]1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 B02 compound treatment -0.056 -0.0349 -0.08 0.133 0.142 0.39 0.042 0.0771373056994819 0.158913082908836 0.2696 0.6282 3011062 CMLD2_000654 C[C@H]1COC(=O)C/C=C/[C@H](C)[C@H](COC(=O)[C@@H](Cc2ccccc2)NC1=O)NS(=O)(=O)c3ccc(C)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 B03 compound treatment -0.529 -0.508 -1.19 -0.471 -0.462 -1.27 0.018 0.0531373056994819 0.109469899027477 -1.3596 -0.7783 3131863 CMLD2_000655 CO[C@@H]1COC(=O)[C@H](Cc2ccccc2)NC(=O)C/C=C/[C@@H](C)[C@@H](COC(=O)CCC[C@H]1C)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 B04 compound treatment -0.323 -0.302 -0.71 0.364 0.373 1.02 0.0 0.0351373056994819 0.072387511116458 0.2234 0.1789 3012198 CMLD2_000656 COc1ccc(O[C@H]2C=C[C@H](O[C@@H]2COC(=O)CC/C(=N/O[C@H](C)c3cn(nn3)[C@H](CO)Cc4ccccc4)/C)c5ccccc5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 B05 compound treatment 0.125 0.146 0.34 0.0 0.00894 0.02 0.0 0.0351373056994819 0.072387511116458 0.2544 0.7226 3131864 CMLD2_000657 C[C@H](O/N=C(\C)/CCC(=O)OC[C@H]1O[C@@H](C=C[C@@H]1Oc2ccc(C)cc2)C#Cc3ccccc3)c4cc(no4)c5c(C)cc(C)cc5C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 B06 compound treatment 0.214 0.235 0.55 0.04 0.0489 0.13 0.083 0.118137305699482 0.24337852203949 0.5375 0.8682 3131865 CMLD2_000658 C[C@H](O/N=C/C[C@H]1O[C@H](COC(=O)C)[C@@H](OC(=O)C)C=C1)c2cc(no2)c3c(C)cc(C)cc3C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 B07 compound treatment 0.0 0.0211 0.05 -0.125 -0.116 -0.32 0.115 0.150137305699482 0.309302767214635 0.0231 0.0518 3012199 CMLD2_000659 C[C@@H](O/N=C(\C)/CCN1CCCCc2nc(C)c(C)cc12)c3cn(nn3)[C@H](CO)Cc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 B08 compound treatment -0.071 -0.0499 -0.12 0.208 0.217 0.6 0.161 0.196137305699482 0.404068869653905 0.5097 0.6986 3131866 CMLD2_000660 C[C@@H](O/N=C(\C)/CCN1CCCc2nc(C)c(C)cc12)c3cn(nn3)[C@H](CO)Cc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 B09 compound treatment 0.125 0.146 0.34 -0.044 -0.0351 -0.1 0.19 0.225137305699482 0.46381271684388 0.4106 0.7016 3131867 CMLD2_000661 COC(=O)[C@@H]1CC[C@H](C)[C@H](N1C(=O)c2ccc(/C=N/O[C@H](C)c3cn(nn3)[C@H](CO)Cc4ccccc4)cc2)c5ccc(C)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 B10 compound treatment -0.211 -0.19 -0.45 -0.04 -0.0311 -0.09 -0.167 -0.131862694300518 -0.271654643391329 -0.464 -0.8759 3012228 CMLD2_000662 COC(=O)C/C=C/[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)\C=N\OC[C@@H](C)[C@H](OCc2ccccc2)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 B11 compound treatment -0.062 -0.0409 -0.1 -0.029 -0.0201 -0.06 0.278 0.313137305699482 0.645104391075528 0.2851 0.4356 3131868 CMLD2_000663 COc1cccc(c1)[C@H]2Oc3ccc(OC)cc3/C(=N\O[C@@H](C)c4cn(nn4)[C@H](CO)Cc5ccccc5)/[C@@H]2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 B12 compound treatment -0.056 -0.0349 -0.08 0.135 0.144 0.4 0.045 0.0801373056994819 0.165093480894005 0.2763 0.6331 3130911 CMLD2_000664 CCN1C(=O)[C@@H]2CC[C@@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/OC[C@@H](O)COCc4ccco4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 B13 mock treatment 0.5 0.521 1.23 0.0 0.00894 0.02 -0.335 -0.299862694300518 -0.617756930560839 0.3653 0.2661 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 B14 mock treatment 0.125 0.146 0.34 -0.048 -0.0391 -0.11 -0.31 -0.274862694300518 -0.566253614017757 -0.1904 -0.2838 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 B15 compound treatment 0.474 0.495 1.16 0.056 0.0649 0.18 0.125 0.160137305699482 0.329904093831867 0.966 0.7894 3131869 CMLD2_000665 CCCNC(=O)OC[C@H]1O[C@H](CCO/N=C(\C)/CCN2CCc3nc(CC)c(CC)cc3C2)C=C[C@@H]1Oc4ccc(OC)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 B16 compound treatment 0.071 0.0921 0.22 -0.172 -0.163 -0.45 0.136 0.171137305699482 0.352565553110823 0.07 0.1148 3012230 CMLD2_000666 CCc1cc2CN(CC/C(=N/O[C@H](C)c3cn(nn3)[C@H](CO)Cc4ccccc4)/C)CCc2nc1CC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 B17 compound treatment -0.042 -0.0209 -0.05 0.0 0.00894 0.02 0.182 0.217137305699482 0.447331655550094 0.2441 0.5416 3131870 CMLD2_000667 CC(C)[C@@H](OCc1ccccc1)[C@H](C)CO/N=C(\C)/CCN2CCc3nc(c4ccccc4)c(cc3C2)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 B18 compound treatment 0.048 0.0691 0.16 0.038 0.0469 0.13 0.19 0.225137305699482 0.46381271684388 0.4361 0.8583 3012231 CMLD2_000668 CO[C@H](/C=N/OC[C@@H](C)[C@H](OCc1ccccc1)C(C)C)[C@H](C)/C=C/CC(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 B19 compound treatment -0.067 -0.0459 -0.11 -0.3 -0.291 -0.8 3.571 3.60613730569948 3.38168637929737 1.4284 0.4108 3131871 CMLD2_000669 CC(C)[C@@H](OCc1ccccc1)[C@H](C)CON=C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 B20 compound treatment 0.0 0.0211 0.05 -0.036 -0.0271 -0.07 -0.195 -0.159862694300518 -0.32933835791958 -0.2044 -0.5989 3012232 CMLD2_000670 CCc1cc2CN(CC/C(=N/OC)/C)CCc2nc1CC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 B21 compound treatment 0.0 0.0211 0.05 0.107 0.116 0.32 -0.2 -0.164862694300518 -0.339639021228197 0.0165 0.0353 3131872 CMLD2_000671 C[C@@H]1CC[C@@H]2N(C[C@H](CN=[N+]=[N-])OC2=O)[C@H]1c3ccc(Br)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 B22 compound treatment -0.174 -0.153 -0.36 0.174 0.183 0.5 0.118 0.153137305699482 0.315483165199804 0.2647 0.3815 3131873 CMLD2_000672 COc1ccc(OC[C@H]2CN3[C@H]([C@H](C)CC[C@H]3C(=O)O2)c4ccc(Br)cc4)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 B23 mock treatment -0.15 -0.129 -0.3 0.0 0.00894 0.02 0.053 0.0881373056994819 0.181574542187792 -0.056 -0.1582 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 B24 mock treatment 0.444 0.465 1.09 0.025 0.0339 0.09 -0.045 -0.0098626943005181 -0.0203184586610893 0.6738 0.6135 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 C01 compound treatment 2.545 2.57 3.5 -0.389 -0.38 -1.04 -0.514 -0.478862694300518 -0.986520677009305 0.847 0.224 3012233 CMLD2_000673 CO[C@H]1COC(=O)C/C=C/[C@H](C)[C@H](COC(=O)[C@@H](C)NC(=O)C/C=C/[C@@H]1C)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 C02 compound treatment 0.19 0.211 0.5 0.333 0.342 0.94 -0.286 -0.250862694300518 -0.516810430136398 0.5308 0.4492 3011181 CMLD2_000674 CO[C@@H]1COC(=O)C/C=C/[C@H](C)[C@H](COC(=O)C/C=C/[C@@H]1C)NS(=O)(=O)c2ccc(C)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 C03 compound treatment 0.571 0.592 1.39 0.2 0.209 0.57 -0.219 -0.183862694300518 -0.378781541800939 0.917 0.5903 3131874 CMLD2_000675 CO[C@@H]1COC(=O)[C@H](C)NC(=O)[C@@H](C)COC(=O)CCC[C@H]1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 C04 compound treatment 0.624 0.645 1.52 0.097 0.106 0.29 0.118 0.153137305699482 0.315483165199804 1.2264 0.7776 3131875 CMLD2_000676 COc1ccc(O[C@H]2C=C[C@H](O[C@@H]2COC(=O)CC/C(=N/O[C@@H](C)c3cc(no3)c4c(C)cc(C)cc4C)/C)c5ccccc5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 C05 compound treatment 0.053 0.0741 0.17 0.021 0.0299 0.08 -0.328 -0.292862694300518 -0.603336001928776 -0.2002 -0.316 3012234 CMLD2_000677 CC(C)[C@@H](OCc1ccccc1)[C@H](C)CO/N=C(\C)/CCC(=O)OC[C@H]2O[C@@H](C=C[C@@H]2Oc3ccc(C)cc3)C#Cc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 C06 compound treatment -0.231 -0.21 -0.49 0.032 0.0409 0.11 0.28 0.315137305699482 0.649224656398975 0.1547 0.1879 3131876 CMLD2_000678 CC(C)[C@@H](OCc1ccccc1)[C@H](C)CO/N=C/C[C@H]2O[C@H](COC(=O)C)[C@@H](OC(=O)C)C=C2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 C07 compound treatment 0.35 0.371 0.87 -0.314 -0.305 -0.84 -0.231 -0.195862694300518 -0.403503133741618 -0.2129 -0.1668 3131877 CMLD2_000679 COc1ccc(O[C@H]2C=C[C@H](O[C@@H]2CO/N=C(\C)/CCN3CCCc4nc(C)c(C)cc34)c5ccccc5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 C08 compound treatment 0.25 0.271 0.64 -0.194 -0.185 -0.51 0.05 0.0851373056994819 0.175394144202622 0.1759 0.2109 3012270 CMLD2_000680 COC(=O)[C@@H]1CC[C@H](C)[C@H](N1C(=O)c2ccc(/C=N/OC[C@H]3O[C@@H](C=C[C@@H]3Oc4ccc(OC)cc4)c5ccccc5)cc2)c6ccc(C)cc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 C09 compound treatment 0.188 0.209 0.49 -0.059 -0.0501 -0.14 0.25 0.285137305699482 0.587420676547277 0.5438 0.6985 3131878 CMLD2_000681 COC(=O)C/C=C/[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)\C=N\OC[C@H]2O[C@@H](C=C[C@@H]2Oc3ccc(OC)cc3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 C10 compound treatment -0.062 -0.0409 -0.1 -0.179 -0.17 -0.47 0.174 0.209137305699482 0.430850594256308 -0.0766 -0.1191 3131879 CMLD2_000682 COC(=O)C/C=C/[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)\C=N\O[C@@H]2O[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]2OC(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 C11 mock treatment -0.118 -0.0969 -0.23 -0.03 -0.0211 -0.06 0.048 0.0831373056994819 0.171273878879175 -0.0661 -0.2272 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 C12 mock treatment 0.05 0.0711 0.17 -0.029 -0.0201 -0.06 -0.16 -0.124862694300518 -0.257233714759266 -0.0837 -0.2686 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 C13 compound treatment -0.24 -0.219 -0.51 0.0 0.00894 0.02 0.028 0.0631373056994819 0.13007122564471 -0.208 -0.3912 3012273 CMLD2_000683 CC(CN1CCCc2nc(C)c(C)cc12)O/N=C/3\[C@H]4O[C@H]4[C@@H](O)[C@H]5[C@@H]3CCn6n5c(=O)n(c7ccccc7)c6=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 C14 compound treatment 0.409 0.43 1.01 0.172 0.181 0.5 0.0 0.0351373056994819 0.072387511116458 0.913 0.8082 3131994 CMLD2_000684 CC(C)[C@@H](OCc1ccccc1)[C@H](C)/C=N/OCC[C@H]2O[C@H](COC(=O)C)[C@@H](OC(=O)C)C=C2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 C15 mock treatment -0.091 -0.0699 -0.16 -0.021 -0.0121 -0.03 -0.167 -0.131862694300518 -0.271654643391329 -0.2709 -0.8485 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 C16 mock treatment 0.097 0.118 0.28 -0.212 -0.203 -0.56 -0.257 -0.221862694300518 -0.457066582946424 -0.4256 -0.5506 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 C17 compound treatment 0.176 0.197 0.46 -0.293 -0.284 -0.78 -0.212 -0.176862694300518 -0.364360613168876 -0.3933 -0.402 3131995 CMLD2_000685 CC(=O)OC[C@H]1O[C@@H](O/N=C(\C)/CCN2CCc3nc(c4ccccc4)c(cc3C2)c5ccccc5)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H]1OC(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 C18 compound treatment 0.107 0.128 0.3 0.061 0.0699 0.19 0.0 0.0351373056994819 0.072387511116458 0.3268 0.896 3012274 CMLD2_000686 CO[C@H](/C=N/O[C@@H]1O[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]1OC(=O)C)[C@H](C)/C=C/CC(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 C19 compound treatment 0.429 0.45 1.06 0.12 0.129 0.35 -0.111 -0.0758626943005181 -0.156287214334825 0.7257 0.6436 3012275 CMLD2_000687 CC(=NO[C@@H]1O[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]1OC(=O)C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 C20 compound treatment 0.438 0.459 1.08 -0.032 -0.0231 -0.06 0.667 0.702137305699482 1.44649599648588 1.4221 0.7873 3131996 CMLD2_000688 CO/N=C(\C)/CCN1CCc2nc(c3ccccc3)c(cc2C1)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 C21 compound treatment 0.0 0.0211 0.05 0.341 0.35 0.96 -0.048 -0.0128626943005181 -0.0264988566462592 0.5685 0.5903 3011349 CMLD2_000689 C[C@@H]1CC[C@@H]2N(C[C@@H](COS(=O)(=O)c3ccc(C)cc3)OC2=O)[C@H]1c4ccc(Br)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 C22 compound treatment -0.133 -0.112 -0.26 0.033 0.0419 0.12 0.19 0.225137305699482 0.46381271684388 0.1824 0.3342 3131997 CMLD2_000690 COc1ccc(OC[C@@H]2CC3[C@H]([C@H](C)CC[C@H]3C(=O)O2)c4ccc(Br)cc4)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 C23 mock treatment 0.188 0.209 0.49 -0.189 -0.18 -0.49 -0.179 -0.143862694300518 -0.296376235332008 -0.1727 -0.2279 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 C24 mock treatment 0.0 0.0211 0.05 -0.118 -0.109 -0.3 0.042 0.0771373056994819 0.158913082908836 -0.0526 -0.1534 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 D01 compound treatment -0.077 -0.0559 -0.13 -0.696 -0.687 -1.89 -0.083 -0.0478626943005181 -0.0986034998065738 -1.2228 -0.6453 3012277 CMLD2_000691 CO[C@@H]1COC(=O)C/C=C/[C@@H](C)[C@H]2O[C@H](COC(=O)[C@H](C)NC(=O)C/C=C/[C@H]1C)[C@@H](O)C=C2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 D02 compound treatment -0.353 -0.332 -0.78 -0.467 -0.458 -1.26 0.0 0.0351373056994819 0.072387511116458 -1.1356 -0.7658 3131998 CMLD2_000692 CO[C@@H]1COC(=O)[C@@H](OCc2ccccc2)/C=C/[C@H](C)[C@H](COC(=O)[C@H](CCSC)NC(=O)C\C=C\[C@H]1C)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 D03 compound treatment -0.407 -0.386 -0.91 -0.567 -0.558 -1.53 -0.028 0.0071373056994819 0.0147037965882063 -1.4009 -0.7861 3012278 CMLD2_000693 CO[C@@H]1COC(=O)[C@H](CCSC)NC(=O)C/C=C/[C@@H](C)COC(=O)CCC[C@H]1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 D04 compound treatment 0.08 0.101 0.24 -0.316 -0.307 -0.84 -0.047 -0.0118626943005181 -0.0244387239845359 -0.3639 -0.415 3131999 CMLD2_000694 COc1ccc(O[C@H]2C=C[C@H](O[C@@H]2COC(=O)CC/C(=N/OC[C@@H](C)[C@H](OCc3ccccc3)C(C)C)/C)c4ccccc4)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 D05 compound treatment 0.063 0.0841 0.2 -0.054 -0.0451 -0.12 -0.13 -0.0948626943005181 -0.195429734907568 -0.0701 -0.2301 3132000 CMLD2_000695 CC(=O)OC[C@H]1O[C@@H](O/N=C(\C)/CCC(=O)OC[C@H]2O[C@@H](C=C[C@@H]2Oc3ccc(C)cc3)C#Cc4ccccc4)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H]1OC(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 D06 compound treatment 0.417 0.438 1.03 -0.025 -0.0161 -0.04 0.711 0.746137305699482 1.53714183360171 1.457 0.7871 3012279 CMLD2_000696 CC(=O)OC[C@H]1O[C@H](C/C=N/OC2O[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]2OC(=O)C)C=C[C@@H]1OC(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 D07 compound treatment 0.414 0.435 1.02 0.219 0.228 0.63 0.088 0.123137305699482 0.253679185348106 1.099 0.8961 3132001 CMLD2_000697 CCCNC(=O)OC[C@H]1O[C@H](CCO/N=C(\C)/CCN2CCCc3nc(C)c(C)cc23)C=C[C@@H]1Oc4ccc(OC)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 D08 compound treatment 0.0 0.0211 0.05 0.371 0.38 1.04 0.024 0.0591373056994819 0.121830694997817 0.7018 0.6669 3132002 CMLD2_000698 CCCNC(=O)OC[C@H]1O[C@H](CCO/N=C/c2ccc(cc2)C(=O)N3[C@@H](CC[C@H](C)[C@H]3c4ccc(C)cc4)C(=O)OC)C=C[C@@H]1Oc5ccc(OC)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 D09 compound treatment 0.222 0.243 0.57 -0.062 -0.0531 -0.15 -0.229 -0.193862694300518 -0.399382868418172 0.0154 0.0217 3012280 CMLD2_000699 CCCNC(=O)OC[C@H]1O[C@H](CCO/N=C/[C@@H](NS(=O)(=O)c2ccc(C)cc2)[C@H](C)\C=C\CC(=O)OC)C=C[C@@H]1Oc3ccc(OC)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 D10 compound treatment 0.174 0.195 0.46 0.111 0.12 0.33 0.083 0.118137305699482 0.24337852203949 0.5958 0.9684 3132003 CMLD2_000700 COC(=O)C/C=C/[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)\C=N\O[C@H](C)c2cn(nn2)[C@H](CO)Cc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 D11 mock treatment -0.182 -0.161 -0.38 0.133 0.142 0.39 0.138 0.173137305699482 0.35668581843427 0.2126 0.327 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 D12 mock treatment 0.211 0.232 0.55 0.0 0.00894 0.02 0.094 0.129137305699482 0.266039981318446 0.483 0.7946 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 D13 compound treatment 0.045 0.0661 0.16 -0.087 -0.0781 -0.21 0.0 0.0351373056994819 0.072387511116458 0.0078 0.0283 3012281 CMLD2_000701 CC1(C)O[C@H]2O[C@H]([C@H](O)CO/N=C/3\[C@H]4O[C@H]4[C@@H](O)[C@H]5[C@@H]3CCn6n5c(=O)n(c7ccccc7)c6=O)[C@H](O)[C@H]2O1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 D14 compound treatment 0.042 0.0631 0.15 -0.724 -0.715 -1.96 -0.247 -0.211862694300518 -0.436465256329191 -1.3006 -0.6445 3132004 CMLD2_000702 CC(C)[C@@H](OCc1ccccc1)[C@H](C)/C=N/OC(C)CN2CCCCc3nc(C)c(C)cc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 D15 mock treatment 0.12 0.141 0.33 -0.121 -0.112 -0.31 0.0 0.0351373056994819 0.072387511116458 0.0557 0.1215 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 D16 mock treatment 0.143 0.164 0.39 0.156 0.165 0.45 0.152 0.187137305699482 0.385527675698396 0.7072 0.997 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 D17 compound treatment 0.1 0.121 0.28 0.121 0.13 0.36 0.386 0.421137305699482 0.867598718541642 0.8716 0.8889 3132005 CMLD2_000703 C[C@@H](O/N=C(\C)/CCN1CCc2nc(c3ccccc3)c(cc2C1)c4ccccc4)c5cn(nn5)[C@H](CO)Cc6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 D18 compound treatment -0.28 -0.259 -0.61 0.0 0.00894 0.02 0.382 0.417137305699482 0.859358187894749 0.1587 0.1507 3012283 CMLD2_000704 CO[C@H](/C=N/O[C@H](C)c1cn(nn1)[C@H](CO)Cc2ccccc2)[C@H](C)/C=C/CC(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 D19 compound treatment -0.066 -0.0449 -0.11 -0.032 -0.0231 -0.06 -0.029 0.0061373056994819 0.0126436639264831 -0.0902 -0.729 3132006 CMLD2_000705 C[C@@H](ON=C(C)C)c1cn(nn1)[C@H](CO)Cc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 D20 compound treatment 0.0 0.0211 0.05 -0.194 -0.185 -0.51 -0.204 -0.168862694300518 -0.34787955187509 -0.4657 -0.7535 3012284 CMLD2_000706 CO/N=C/[C@@H](OC)[C@H](C)\C=C\CC(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 D21 compound treatment -0.056 -0.0349 -0.08 -0.143 -0.134 -0.37 -0.206 -0.170862694300518 -0.351999817198537 -0.4633 -0.8977 3132007 CMLD2_000707 CCCC[C@H]1CN2[C@H]([C@H](C)CC[C@H]2C(=O)O1)c3ccc(Br)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 D22 compound treatment 0.1 0.121 0.28 0.367 0.376 1.03 -0.163 -0.127862694300518 -0.263414112744436 0.6088 0.5517 3132008 CMLD2_000708 C[C@H]1CC[C@@H]2N(C[C@@H](COc3ccc(cc3)C(C)(C)C)OC2=O)[C@@H]1c4ccc(Br)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 D23 mock treatment -0.136 -0.115 -0.27 0.065 0.0739 0.2 0.138 0.173137305699482 0.35668581843427 0.1672 0.3402 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 D24 mock treatment 0.0 0.0211 0.05 0.571 0.58 1.59 -0.103 -0.0678626943005181 -0.139806153041039 0.868 0.5423 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 E01 mock treatment 0.0 0.0211 0.05 0.118 0.127 0.35 -0.143 -0.107862694300518 -0.22221145950997 0.1018 0.2443 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 E02 mock treatment 0.0 0.0211 0.05 -0.059 -0.0501 -0.14 0.107 0.142137305699482 0.292821705920848 0.1183 0.3615 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 E03 compound treatment -0.214 -0.193 -0.45 -0.111 -0.102 -0.28 -0.194 -0.158862694300518 -0.327278225257857 -0.6128 -0.9793 3012286 CMLD2_000709 CO[C@@H]1COC(=O)CCC[C@@H](C)[C@@H](COC(=O)CCC[C@H]1C)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 E04 compound treatment -0.075 -0.0539 -0.13 0.05 0.0589 0.16 -0.218 -0.182862694300518 -0.376721409139216 -0.1972 -0.4594 3132009 CMLD2_000710 COc1ccc(O[C@H]2C=C[C@H](O[C@@H]2COC(=O)CC/C(=N/O[C@@H]3O[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]3OC(=O)C)/C)c4ccccc4)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 E05 compound treatment -0.05 -0.0289 -0.07 -0.167 -0.158 -0.43 -0.238 -0.202862694300518 -0.417924062373681 -0.5313 -0.8759 3012287 CMLD2_000711 C[C@@H](O/N=C(\C)/CCC(=O)OC[C@H]1O[C@@H](C=C[C@@H]1Oc2ccc(C)cc2)C#Cc3ccccc3)c4cn(nn4)[C@H](CO)Cc5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 E06 compound treatment 0.143 0.164 0.39 -0.13 -0.121 -0.33 1.154 1.18913730569948 2.28161718517605 1.3482 0.5767 3132010 CMLD2_000712 C[C@@H](O/N=C/C[C@H]1O[C@H](COC(=O)C)[C@@H](OC(=O)C)C=C1)c2cn(nn2)[C@H](CO)Cc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 E07 compound treatment -0.1 -0.0789 -0.19 -0.048 -0.0391 -0.11 0.111 0.146137305699482 0.301062236567742 0.0047 0.0128 3012333 CMLD2_000713 CC(=O)OC[C@H]1O[C@H](CCO/N=C(\C)/CCN2CCCc3nc(C)c(C)cc23)C=C[C@@H]1OC(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 E08 compound treatment -0.204 -0.183 -0.43 -0.045 -0.0361 -0.1 -0.281 -0.245862694300518 -0.506509766827782 -0.598 -0.89 3132011 CMLD2_000714 COC(=O)[C@@H]1CC[C@H](C)[C@H](N1C(=O)c2ccc(/C=N/OCC[C@H]3O[C@H](COC(=O)C)[C@@H](OC(=O)C)C=C3)cc2)c4ccc(C)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 E09 mock treatment 0.188 0.209 0.49 -0.143 -0.134 -0.37 0.56 0.595137305699482 1.22606180168149 0.7792 0.5682 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 E10 mock treatment 0.2 0.221 0.52 0.13 0.139 0.38 -0.152 -0.116862694300518 -0.24075265346548 0.3817 0.5543 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 E11 compound treatment -0.133 -0.112 -0.26 -0.088 -0.0791 -0.22 -0.205 -0.169862694300518 -0.349939684536813 -0.4794 -0.9808 3012334 CMLD2_000715 COc1cccc(c1)[C@H]2Oc3ccc(OC)cc3/C(=N\O[C@@H](C)c4cc(no4)c5c(C)cc(C)cc5C)/[C@@H]2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 E12 compound treatment 0.063 0.0841 0.2 0.15 0.159 0.44 -0.2 -0.164862694300518 -0.339639021228197 0.1703 0.2898 3132012 CMLD2_000716 CCN1C(=O)[C@@H]2CC[C@@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/O[C@H](C)c4cn(nn4)[C@@H]5COC[C@H]5O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 E13 compound treatment -0.152 -0.131 -0.31 -0.067 -0.0581 -0.16 -0.147 -0.111862694300518 -0.230451990156863 -0.4029 -0.9677 3012337 CMLD2_000717 OC[C@H]1O[C@H](CC=C)C=C[C@@H]1O/N=C/2\[C@H]3O[C@H]3[C@@H](O)[C@H]4[C@@H]2CCn5n4c(=O)n(c6ccccc6)c5=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 E14 compound treatment 0.292 0.313 0.74 -0.118 -0.109 -0.3 -0.154 -0.118862694300518 -0.244872918788926 0.1109 0.1333 3132130 CMLD2_000718 CC(C)[C@@H](OCc1ccccc1)[C@H](C)/C=N/OC(C)CN2CCCc3nc(C)c(C)cc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 E15 compound treatment -0.128 -0.107 -0.25 0.294 0.303 0.83 0.324 0.359137305699482 0.739870493514799 0.7626 0.6679 3132131 CMLD2_000719 CCc1cc2CN(CC/C(=N/OCC[C@H]3O[C@H](COC(=O)C)[C@@H](OC(=O)C)C=C3)/C)CCc2nc1CC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 E16 compound treatment 0.179 0.2 0.47 0.0 0.00894 0.02 -0.264 -0.228862694300518 -0.471487511578486 0.0138 0.0207 3132132 CMLD2_000720 COc1ccc(O[C@H]2C=C[C@H](O[C@@H]2CO/N=C(\C)/CCN3CCc4nc(c5ccccc5)c(cc4C3)c6ccccc6)c7ccccc7)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 E17 mock treatment -0.261 -0.24 -0.56 -0.074 -0.0651 -0.18 -0.141 -0.105862694300518 -0.218091194186524 -0.5549 -0.8797 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 E18 mock treatment -0.133 -0.112 -0.26 -0.043 -0.0341 -0.09 0.143 0.178137305699482 0.366986481742886 0.0059 0.0128 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 E19 compound treatment -0.2 -0.179 -0.42 0.667 0.676 1.86 -0.255 -0.219862694300518 -0.452946317622977 0.5679 0.2901 3012338 CMLD2_000721 CO/N=C(\C)/CCC(=O)OC[C@H]1O[C@@H](C=C[C@@H]1Oc2ccc(OC)cc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 E20 mock treatment -0.077 -0.0559 -0.13 0.455 0.464 1.27 0.079 0.114137305699482 0.235137991392597 0.7959 0.6108 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 E21 compound treatment 0.0 0.0211 0.05 0.13 0.139 0.38 -0.279 -0.243862694300518 -0.502389501504336 -0.041 -0.0647 3131584 CMLD2_000722 C[C@@H]1CC[C@@H]2N(C[C@@H](CN=[N+]=[N-])OC2=O)[C@H]1c3ccc(Br)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 E22 compound treatment -0.214 -0.193 -0.45 -0.273 -0.264 -0.73 0.361 0.396137305699482 0.81609540199856 -0.2097 -0.1773 3012339 CMLD2_000723 COC(=O)C/C=C/[C@@H](C)[C@H](OCc1cccc(c1)c2ccccc2)C3CCCCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 E23 mock treatment -0.143 -0.122 -0.29 0.069 0.0779 0.21 0.273 0.308137305699482 0.634803727766912 0.3246 0.4454 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 E24 mock treatment 0.059 0.0801 0.19 0.2 0.209 0.57 0.0 0.0351373056994819 0.072387511116458 0.4821 0.7921 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 F01 mock treatment -0.08 -0.0589 -0.14 -0.062 -0.0531 -0.15 -0.335 -0.299862694300518 -0.617756930560839 -0.5208 -0.8017 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 F02 mock treatment -0.043 -0.0219 -0.05 0.05 0.0589 0.16 -0.31 -0.274862694300518 -0.566253614017757 -0.2631 -0.4451 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 F03 compound treatment -0.2 -0.179 -0.42 0.056 0.0649 0.18 -0.129 -0.0938626943005181 -0.193369602245844 -0.2516 -0.5069 3132133 CMLD2_000724 C[C@H]1/C=C/CC(=O)OC[C@H](NS(=O)(=O)c2ccc(C)cc2)[C@@H](C)/C=C/CC(=O)OC[C@@H]1NS(=O)(=O)c3ccc(C)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 F04 compound treatment 0.174 0.195 0.46 0.0 0.00894 0.02 0.15 0.185137305699482 0.381407410374949 0.4994 0.8361 3012198 CMLD2_000725 COc1ccc(O[C@H]2C=C[C@H](O[C@@H]2COC(=O)CC/C(=N/O[C@H](C)c3cn(nn3)[C@H](CO)Cc4ccccc4)/C)c5ccccc5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 F05 compound treatment -0.208 -0.187 -0.44 0.121 0.13 0.36 0.48 0.515137305699482 1.06125118874363 0.565 0.4697 3132134 CMLD2_000726 COc1ccc(O[C@H]2C=C[C@H](O[C@@H]2CO/N=C/C[C@H]3O[C@H](COC(=O)C)[C@@H](OC(=O)C)C=C3)c4ccccc4)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 F06 compound treatment -0.2 -0.179 -0.42 -0.483 -0.474 -1.3 -0.211 -0.175862694300518 -0.362300480507153 -1.2042 -0.8504 3012341 CMLD2_000727 CC(CN1CCCCc2nc(C)c(C)cc12)O/N=C(\C)/CCN3CCCCc4nc(C)c(C)cc34 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 F07 compound treatment -0.023 -0.00188 0.0 -0.077 -0.0681 -0.19 -0.143 -0.107862694300518 -0.22221145950997 -0.2388 -0.8222 3132135 CMLD2_000728 CC(CN1CCCCc2nc(C)c(C)cc12)O/N=C(\C)/CCN3CCCc4nc(C)c(C)cc34 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 F08 compound treatment -0.067 -0.0459 -0.11 0.077 0.0859 0.24 0.24 0.275137305699482 0.566819349930044 0.4013 0.6436 3132136 CMLD2_000729 COC(=O)[C@@H]1CC[C@H](C)[C@H](N1C(=O)c2ccc(/C=N/OC(C)CN3CCCCc4nc(C)c(C)cc34)cc2)c5ccc(C)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 F09 mock treatment 0.125 0.146 0.34 0.08 0.0889 0.24 0.0 0.0351373056994819 0.072387511116458 0.3813 0.8912 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 F10 mock treatment -0.368 -0.347 -0.82 0.0 0.00894 0.02 0.059 0.0941373056994819 0.193935338158131 -0.345 -0.4111 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 F11 compound treatment 0.143 0.164 0.39 0.08 0.0889 0.24 0.0 0.0351373056994819 0.072387511116458 0.4058 0.8772 3012342 CMLD2_000730 COc1cccc(c1)[C@H]2Oc3ccc(OC)cc3/C(=N\OC[C@@H](C)[C@H](OCc4ccccc4)C(C)C)/[C@@H]2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 F12 compound treatment 0.05 0.0711 0.17 0.014 0.0229 0.06 0.192 0.227137305699482 0.467932982167327 0.4032 0.8048 3132137 CMLD2_000731 CCN1C(=O)[C@@H]2CC[C@@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/O[C@@H](C)c4cn(nn4)[C@H](CO)Cc5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 F13 compound treatment -0.092 -0.0709 -0.17 -0.059 -0.0501 -0.14 0.111 0.146137305699482 0.301062236567742 -0.0019 -0.005 3010880 CMLD2_000732 O[C@@H](COCc1ccco1)CO/N=C/2\[C@H]3O[C@H]3[C@@H](O)[C@H]4[C@@H]2CCn5n4c(=O)n(c6ccccc6)c5=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 F14 compound treatment 0.091 0.112 0.26 0.294 0.303 0.83 -0.364 -0.328862694300518 -0.677500777750814 0.2417 0.2187 3012343 CMLD2_000733 CC(C)[C@@H](OCc1ccccc1)[C@H](C)/C=N/OC[C@@H](O)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 F15 compound treatment -0.042 -0.0209 -0.05 -0.118 -0.109 -0.3 -0.182 -0.146862694300518 -0.302556633317178 -0.3761 -0.8773 3132138 CMLD2_000734 CCc1cc2CN(CC/C(=N/OC(C)CN3CCCCc4nc(C)c(C)cc34)/C)CCc2nc1CC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 F16 compound treatment 0.28 0.301 0.71 0.385 0.394 1.08 0.0 0.0351373056994819 0.072387511116458 1.0757 0.8303 3132139 CMLD2_000735 CCCNC(=O)OC[C@H]1O[C@H](CCO/N=C(\C)/CCN2CCc3nc(c4ccccc4)c(cc3C2)c5ccccc5)C=C[C@@H]1Oc6ccc(OC)cc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 F17 mock treatment -0.303 -0.282 -0.66 -0.069 -0.0601 -0.17 0.286 0.321137305699482 0.661585452369314 -0.0962 -0.1011 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 F18 mock treatment -0.19 -0.169 -0.4 0.2 0.209 0.57 -0.048 -0.0128626943005181 -0.0264988566462592 0.0868 0.1242 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 F19 compound treatment -0.286 -0.265 -0.62 0.0 0.00894 0.02 -0.077 -0.0418626943005181 -0.0862427038362341 -0.3954 -0.628 3012344 CMLD2_000736 CO/N=C(\C)/CCC(=O)OC[C@H]1O[C@@H](C=C[C@@H]1Oc2ccc(C)cc2)C#Cc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 F20 mock treatment 0.2 0.221 0.52 -0.12 -0.111 -0.31 -0.05 -0.0148626943005181 -0.0306191219697057 0.1065 0.1763 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 F21 compound treatment -0.059 -0.0379 -0.09 0.125 0.134 0.37 -0.167 -0.131862694300518 -0.271654643391329 0.0042 0.009 3012345 CMLD2_000737 C[C@@H]1CC[C@@H]2N(C[C@@H](COc3ccc(cc3)C(C)(C)C)OC2=O)[C@H]1c4ccc(Br)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 F22 compound treatment 0.211 0.232 0.55 0.375 0.384 1.05 -0.062 -0.0268626943005181 -0.055340713910385 0.8924 0.7504 3132140 CMLD2_000738 CO[C@@H]([C@H](C)/C=C/CC(=O)OCCCc1ccccc1)C2CCCCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 F23 mock treatment 0.111 0.132 0.31 -0.13 -0.121 -0.33 -0.056 -0.0208626943005181 -0.0429799179400454 -0.0374 -0.0818 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 F24 mock treatment 0.353 0.374 0.88 0.152 0.161 0.44 -0.238 -0.202862694300518 -0.417924062373681 0.5222 0.488 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 G01 compound treatment -0.19 -0.169 -0.4 -0.556 -0.547 -1.5 -0.321 -0.285862694300518 -0.588915073296713 -1.4372 -0.8645 3132141 CMLD2_000739 CO[C@H]1COC(=O)C/C=C/[C@H](C)[C@@H](COC(=O)[C@@H](C)NC(=O)C/C=C/[C@@H]1C)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 G02 compound treatment -0.037 -0.0159 -0.04 -0.226 -0.217 -0.6 0.0 0.0351373056994819 0.072387511116458 -0.3241 -0.5384 3012346 CMLD2_000740 CO[C@@H]1COC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)COC(=O)C/C=C/[C@H]1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 G03 mock treatment 0.3 0.321 0.76 0.042 0.0509 0.14 -0.125 -0.0898626943005181 -0.185129071598951 0.4101 0.5189 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 G04 mock treatment 0.125 0.146 0.34 -0.103 -0.0941 -0.26 -0.091 -0.0558626943005181 -0.11508456110036 -0.0172 -0.0386 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 G05 compound treatment -0.148 -0.127 -0.3 0.049 0.0579 0.16 0.0 0.0351373056994819 0.072387511116458 -0.0386 -0.1116 3132142 CMLD2_000741 CCCNC(=O)OC[C@H]1O[C@H](CCO/N=C/C[C@H]2O[C@H](COC(=O)C)[C@@H](OC(=O)C)C=C2)C=C[C@@H]1Oc3ccc(OC)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 G06 compound treatment 0.393 0.414 0.97 0.161 0.17 0.47 -0.111 -0.0758626943005181 -0.156287214334825 0.7418 0.6796 3012347 CMLD2_000742 CC(CN1CCCc2nc(C)c(C)cc12)O/N=C(\C)/CCN3CCCCc4nc(C)c(C)cc34 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 G07 mock treatment 0.0 0.0211 0.05 0.074 0.0829 0.23 0.926 0.961137305699482 1.98007035587221 1.3035 0.6538 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 G08 mock treatment -0.167 -0.146 -0.34 -0.032 -0.0231 -0.06 -0.087 -0.0518626943005181 -0.106844030453467 -0.2964 -0.8121 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 G09 compound treatment 0.313 0.334 0.79 0.194 0.203 0.56 0.103 0.138137305699482 0.284581175273955 0.9401 0.9355 3132143 CMLD2_000743 COC(=O)C/C=C/[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)\C=N\OCC[C@H]2O[C@H](COC(=O)C)[C@@H](OC(=O)C)C=C2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 G10 compound treatment 0.267 0.288 0.68 -0.184 -0.175 -0.48 0.143 0.178137305699482 0.366986481742886 0.3255 0.3583 3132144 CMLD2_000744 COc1ccc(O[C@H]2C=C[C@H](O[C@@H]2CO/N=C\3/[C@H](O)[C@H](Oc4ccc(OC)cc34)c5cccc(OC)c5)c6ccccc6)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 G11 compound treatment 0.063 0.0841 0.2 0.1 0.109 0.3 0.12 0.155137305699482 0.319603430523251 0.4716 0.9814 3132145 CMLD2_000745 COc1cccc(c1)[C@H]2Oc3ccc(OC)cc3/C(=N\O[C@@H]4O[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]4OC(=O)C)/[C@@H]2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 G12 compound treatment 0.059 0.0801 0.19 0.081 0.0899 0.25 0.758 0.793137305699482 1.6339680687027 1.1949 0.7184 3012401 CMLD2_000746 CCN1C(=O)[C@@H]2CC[C@@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/O[C@@H](C)c4cc(no4)c5c(C)cc(C)cc5C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 G13 compound treatment 0.05 0.0711 0.17 0.0 0.00894 0.02 0.318 0.353137305699482 0.727509697544459 0.5308 0.7107 3132146 CMLD2_000747 C[C@@H](O/N=C/1\[C@H]2O[C@H]2[C@@H](O)[C@H]3[C@@H]1CCn4n3c(=O)n(c5ccccc5)c4=O)c6cn(nn6)[C@@H]7COC[C@H]7O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 G14 compound treatment -0.167 -0.146 -0.34 -0.154 -0.145 -0.4 -0.32 -0.284862694300518 -0.58685494063499 -0.7671 -0.9734 3012403 CMLD2_000748 CC(C)[C@@H](OCc1ccccc1)[C@H](C)/C=N/O[C@H]2C=C[C@@H](CC=C)O[C@@H]2CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 G15 compound treatment 0.04 0.0611 0.14 -0.041 -0.0321 -0.09 0.194 0.229137305699482 0.472053247490773 0.3047 0.6079 3132147 CMLD2_000749 CCc1cc2CN(CC/C(=N/OC(C)CN3CCCc4nc(C)c(C)cc34)/C)CCc2nc1CC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 G16 compound treatment 0.136 0.157 0.37 -0.343 -0.334 -0.92 -0.077 -0.0418626943005181 -0.0862427038362341 -0.3663 -0.3688 3012404 CMLD2_000750 CC(=O)OC[C@H]1O[C@H](CCO/N=C(\C)/CCN2CCc3nc(c4ccccc4)c(cc3C2)c5ccccc5)C=C[C@@H]1OC(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 G17 compound treatment 0.655 0.676 1.59 -0.31 -0.301 -0.83 -0.304 -0.268862694300518 -0.553892818047417 0.1209 0.0644 3132148 CMLD2_000751 CO[C@H](/C=N/OC[C@H]1O[C@@H](C=C[C@@H]1Oc2ccc(OC)cc2)c3ccccc3)[C@H](C)/C=C/CC(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 G18 compound treatment -0.116 -0.0949 -0.22 -0.069 -0.0601 -0.17 0.296 0.331137305699482 0.682186778986547 0.1697 0.2304 3132267 CMLD2_000752 COc1ccc(O[C@H]2C=C[C@H](O[C@@H]2CON=C(C)C)c3ccccc3)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 G19 mock treatment -0.04 -0.0189 -0.04 -0.2 -0.191 -0.52 -0.232 -0.196862694300518 -0.405563266403342 -0.5629 -0.8466 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 G20 mock treatment 0.158 0.179 0.42 -0.079 -0.0701 -0.19 -0.156 -0.120862694300518 -0.248993184112373 -0.0116 -0.0221 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 G21 compound treatment 0.063 0.0841 0.2 -0.1 -0.0911 -0.25 0.238 0.273137305699482 0.562699084606597 0.2947 0.4556 3012405 CMLD2_000753 C[C@@H]1CC[C@@H]2N(C[C@H](COc3ccc(cc3)C(C)(C)C)OC2=O)[C@H]1c4ccc(Br)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 G22 compound treatment 0.188 0.209 0.49 0.552 0.561 1.54 0.182 0.217137305699482 0.447331655550094 1.4322 0.8532 3132268 CMLD2_000754 CO[C@H]([C@@H](C)[C@H](OCc1cccc(Br)c1)[C@@H](C)CO)C2CCCCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 G23 mock treatment 0.063 0.0841 0.2 0.433 0.442 1.21 0.348 0.383137305699482 0.789313677396158 1.2711 0.8695 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 G24 mock treatment 0.059 0.0801 0.19 -0.146 -0.137 -0.38 -0.038 -0.0028626943005181 -0.00589753002902641 -0.112 -0.266 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 H01 compound treatment -0.357 -0.336 -0.79 -0.455 -0.446 -1.23 0.042 0.0771373056994819 0.158913082908836 -1.0721 -0.7308 3012408 CMLD2_000755 CO[C@H]1COC(=O)C/C=C/[C@@H](C)[C@@H](COC(=O)CCC[C@@H]1C)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 H02 compound treatment -0.273 -0.252 -0.59 -0.345 -0.336 -0.92 0.769 0.804137305699482 1.65662952798166 0.0812 0.0409 3132269 CMLD2_000756 C[C@H]/1COC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)COC(=O)C\C=C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 H03 mock treatment 0.091 0.112 0.26 0.0 0.00894 0.02 -0.179 -0.143862694300518 -0.296376235332008 -0.0046 -0.0117 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 H04 mock treatment -0.069 -0.0479 -0.11 0.129 0.138 0.38 -0.158 -0.122862694300518 -0.253113449435819 0.0077 0.0163 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 H05 compound treatment 0.333 0.354 0.83 -0.032 -0.0231 -0.06 -0.326 -0.290862694300518 -0.59921573660533 0.0984 0.0957 3132270 CMLD2_000757 CC(=O)OC[C@H]1O[C@H](CCO/N=C/C[C@H]2O[C@H](COC(=O)C)[C@@H](OC(=O)C)C=C2)C=C[C@@H]1OC(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 H06 compound treatment -0.308 -0.287 -0.67 -0.028 -0.0191 -0.05 -0.381 -0.345862694300518 -0.71252303300011 -0.8312 -0.8458 3012411 CMLD2_000758 C/C(=N\OC[C@@H](O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O)/CCN3CCCCc4nc(C)c(C)cc34 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 H07 mock treatment 0.173 0.194 0.46 0.063 0.0719 0.2 -0.097 -0.0618626943005181 -0.1274453570707 0.3042 0.5922 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 H08 compound treatment 0.095 0.116 0.27 0.167 0.176 0.48 0.118 0.153137305699482 0.315483165199804 0.619 0.9692 3132271 CMLD2_000759 COC(=O)[C@@H]1CC[C@H](C)[C@H](N1C(=O)c2ccc(/C=N/OC[C@@H](O)[C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3O)cc2)c5ccc(C)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 H09 compound treatment 0.105 0.126 0.3 0.0 0.00894 0.02 -0.16 -0.124862694300518 -0.257233714759266 0.037 0.094 3132272 CMLD2_000760 COC(=O)C/C=C/[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)\C=N\OC(C)CN2CCCCc3nc(C)c(C)cc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 H10 compound treatment 0.278 0.299 0.7 0.0 0.00894 0.02 0.283 0.318137305699482 0.655405054384145 0.7988 0.8305 3012412 CMLD2_000761 CCCNC(=O)OC[C@H]1O[C@H](CCO/N=C\2/[C@H](O)[C@H](Oc3ccc(OC)cc23)c4cccc(OC)c4)C=C[C@@H]1Oc5ccc(OC)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 H11 compound treatment -0.409 -0.388 -0.91 0.036 0.0449 0.12 -0.31 -0.274862694300518 -0.566253614017757 -0.7824 -0.7238 3132273 CMLD2_000762 COc1cccc(c1)[C@H]2Oc3ccc(OC)cc3/C(=N\O[C@H](C)c4cn(nn4)[C@H](CO)Cc5ccccc5)/[C@@H]2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 H12 compound treatment 0.04 0.0611 0.14 0.333 0.342 0.94 0.107 0.142137305699482 0.292821705920848 0.7945 0.7989 3132274 CMLD2_000763 CCN1C(=O)[C@@H]2CC[C@@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/OC[C@@H](C)[C@H](OCc4ccccc4)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 H13 compound treatment 0.231 0.252 0.59 0.304 0.313 0.86 0.25 0.285137305699482 0.587420676547277 1.178 0.983 3012414 CMLD2_000764 C[C@H](O/N=C/1\[C@H]2O[C@H]2[C@@H](O)[C@H]3[C@@H]1CCn4n3c(=O)n(c5ccccc5)c4=O)c6cn(nn6)[C@H](CO)Cc7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 H14 compound treatment -0.682 -0.661 -1.55 -0.788 -0.779 -2.14 -0.886 -0.850862694300518 -1.75289002717036 -3.1455 -0.9911 3132275 CMLD2_000765 CC(C)[C@@H](OCc1ccccc1)[C@H](C)/C=N/OC[C@@H](O)COCc2ccco2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 H15 compound treatment 0.48 0.501 1.18 0.212 0.221 0.61 0.31 0.345137305699482 0.711028636250673 1.4416 0.9581 3012415 CMLD2_000766 CCc1cc2CN(CC/C(=N/OC[C@@H](O)[C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3O)/C)CCc2nc1CC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 H16 compound treatment -0.074 -0.0529 -0.12 -0.2 -0.191 -0.52 -0.114 -0.0788626943005181 -0.162467612319995 -0.4687 -0.8319 3132276 CMLD2_000767 CC(CN1CCCCc2nc(C)c(C)cc12)O/N=C(\C)/CCN3CCc4nc(c5ccccc5)c(cc4C3)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 H17 compound treatment -0.154 -0.133 -0.31 -0.083 -0.0741 -0.2 -0.192 -0.156862694300518 -0.323157959934411 -0.4845 -0.9818 3132277 CMLD2_000768 CCCNC(=O)OC[C@H]1O[C@H](CCO/N=C/[C@@H](OC)[C@H](C)\C=C\CC(=O)OC)C=C[C@@H]1Oc2ccc(OC)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 H18 compound treatment -0.197 -0.176 -0.41 -0.143 -0.134 -0.37 0.07 0.105137305699482 0.216596797437087 -0.3265 -0.5489 3012416 CMLD2_000769 CCCNC(=O)OC[C@H]1O[C@H](CCON=C(C)C)C=C[C@@H]1Oc2ccc(OC)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 H19 mock treatment 0.25 0.271 0.64 -0.08 -0.0711 -0.2 -0.029 0.0061373056994819 0.0126436639264831 0.2628 0.3939 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 H20 mock treatment 0.048 0.0691 0.16 -0.074 -0.0651 -0.18 0.276 0.311137305699482 0.640984125752082 0.3607 0.5266 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 H21 compound treatment 0.278 0.299 0.7 0.12 0.129 0.35 0.382 0.417137305699482 0.859358187894749 1.107 0.9495 3132278 CMLD2_000770 C[C@@H]1CC[C@@H]2N(C[C@H](COc3ccc(cc3)C(C)(C)C)OC2=O)[C@@H]1c4ccc(Br)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 H22 compound treatment -0.136 -0.115 -0.27 -0.033 -0.0241 -0.07 -0.421 -0.385862694300518 -0.794928339469041 -0.6531 -0.7755 3012418 CMLD2_000771 CO[C@H]1[C@H](C)/C(=C\CCOCC#CC)/c2ccccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 H23 mock treatment -0.182 -0.161 -0.38 0.2 0.209 0.57 0.028 0.0631373056994819 0.13007122564471 0.1881 0.2687 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 H24 mock treatment 0.263 0.284 0.67 0.107 0.116 0.32 0.107 0.142137305699482 0.292821705920848 0.7389 0.928 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 I01 compound treatment -0.107 -0.0859 -0.2 0.063 0.0719 0.2 -0.288 -0.252862694300518 -0.520930695459845 -0.3033 -0.5117 3132279 CMLD2_000772 CO[C@H]1COC(=O)C/C=C/[C@@H](C)[C@@H](COC(=O)CCC[C@@H]1C)NS(=O)(=O)c2ccc(C)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 I02 compound treatment -0.148 -0.127 -0.3 -0.048 -0.0391 -0.11 -0.152 -0.116862694300518 -0.24075265346548 -0.3733 -0.9374 3012419 CMLD2_000773 C[C@@H]/1COC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)COC(=O)C\C=C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 I03 compound treatment -0.143 -0.122 -0.29 0.0 0.00894 0.02 -0.298 -0.262862694300518 -0.541532022077078 -0.464 -0.7566 3132280 CMLD2_000774 COc1ccc(O[C@H]2C=C[C@H](O[C@@H]2CO/N=C(\C)/CCC(=O)OC[C@H]3O[C@@H](C=C[C@@H]3Oc4ccc(OC)cc4)c5ccccc5)c6ccccc6)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 I04 compound treatment -0.03 -0.00888 -0.02 -0.143 -0.134 -0.37 -0.103 -0.0678626943005181 -0.139806153041039 -0.3054 -0.7742 3132281 CMLD2_000775 CCCNC(=O)OC[C@H]1O[C@H](CCO/N=C(\C)/CCC(=O)OC[C@H]2O[C@@H](C=C[C@@H]2Oc3ccc(C)cc3)C#Cc4ccccc4)C=C[C@@H]1Oc5ccc(OC)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 I05 mock treatment 0.0 0.0211 0.05 0.0 0.00894 0.02 -0.17 -0.134862694300518 -0.277835041376499 -0.1175 -0.4149 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 I06 mock treatment -0.118 -0.0969 -0.23 -0.091 -0.0821 -0.23 -0.2 -0.164862694300518 -0.339639021228197 -0.4579 -0.9803 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 I07 compound treatment 0.083 0.104 0.24 -0.318 -0.309 -0.85 -0.079 -0.0438626943005181 -0.0903629691596807 -0.401 -0.4514 3012420 CMLD2_000776 C/C(=N\O[C@H]1C=C[C@@H](CC=C)O[C@@H]1CO)/CCN2CCCc3nc(C)c(C)cc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 I08 compound treatment -0.19 -0.169 -0.4 -0.333 -0.324 -0.89 -0.077 -0.0418626943005181 -0.0862427038362341 -0.7933 -0.8104 3132282 CMLD2_000777 COC(=O)[C@@H]1CC[C@H](C)[C@H](N1C(=O)c2ccc(/C=N/O[C@H]3C=C[C@@H](CC=C)O[C@@H]3CO)cc2)c4ccc(C)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 I09 compound treatment -0.067 -0.0459 -0.11 0.0 0.00894 0.02 -0.132 -0.0968626943005181 -0.199550000231014 -0.1633 -0.7158 3012421 CMLD2_000778 COC(=O)C/C=C/[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)\C=N\OC(C)CN2CCCc3nc(C)c(C)cc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 I10 compound treatment -0.133 -0.112 -0.26 0.136 0.145 0.4 -0.062 -0.0268626943005181 -0.055340713910385 0.046 0.0958 3132283 CMLD2_000779 COc1cccc(c1)[C@H]2Oc3ccc(OC)cc3/C(=N\OCC[C@H]4O[C@H](COC(=O)C)[C@@H](OC(=O)C)C=C4)/[C@@H]2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 I11 compound treatment 0.214 0.235 0.55 0.5 0.509 1.4 -0.03 0.0051373056994819 0.0105835312647598 1.1328 0.7533 3012422 CMLD2_000780 CCN1C(=O)[C@@H]2CC[C@@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/OC[C@H]4O[C@@H](C=C[C@@H]4Oc5ccc(OC)cc5)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 I12 compound treatment -0.059 -0.0379 -0.09 0.0 0.00894 0.02 0.1 0.135137305699482 0.278400777288785 0.1235 0.4209 3012473 CMLD2_000781 CCN1C(=O)[C@@H]2CC[C@@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/O[C@@H]4O[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]4OC(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 I13 compound treatment -0.273 -0.252 -0.59 0.063 0.0719 0.2 -0.037 -0.0018626943005181 -0.00383739736730313 -0.2302 -0.3685 3132284 CMLD2_000782 C[C@H](O/N=C/1\[C@H]2O[C@H]2[C@@H](O)[C@H]3[C@@H]1CCn4n3c(=O)n(c5ccccc5)c4=O)c6cc(no6)c7c(C)cc(C)cc7C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 I14 compound treatment -0.143 -0.122 -0.29 -0.032 -0.0231 -0.06 0.077 0.112137305699482 0.23101772606915 -0.0687 -0.184 3012475 CMLD2_000783 CC(C)[C@@H](OCc1ccccc1)[C@H](C)/C=N/O[C@H](C)c2cn(nn2)[C@@H]3COC[C@H]3O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 I15 compound treatment -0.033 -0.0119 -0.03 -0.176 -0.167 -0.46 -0.289 -0.253862694300518 -0.522990828121568 -0.5831 -0.8373 3132285 CMLD2_000784 CCc1cc2CN(CC/C(=N/O[C@H]3C=C[C@@H](CC=C)O[C@@H]3CO)/C)CCc2nc1CC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 I16 compound treatment -0.024 -0.00288 -0.01 0.143 0.152 0.42 0.324 0.359137305699482 0.739870493514799 0.6643 0.7819 3012476 CMLD2_000785 CC(CN1CCCc2nc(C)c(C)cc12)O/N=C(\C)/CCN3CCc4nc(c5ccccc5)c(cc4C3)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 I17 compound treatment -0.292 -0.271 -0.64 -0.3 -0.291 -0.8 -0.264 -0.228862694300518 -0.471487511578486 -1.1019 -0.9785 3132408 CMLD2_000786 CO[C@H](/C=N/OCC[C@H]1O[C@H](COC(=O)C)[C@@H](OC(=O)C)C=C1)[C@H](C)/C=C/CC(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 I18 compound treatment -0.273 -0.252 -0.59 0.032 0.0409 0.11 -0.25 -0.214862694300518 -0.442645654314361 -0.5327 -0.7121 3012477 CMLD2_000787 CC(=NOCC[C@H]1O[C@H](COC(=O)C)[C@@H](OC(=O)C)C=C1)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 I19 compound treatment 0.071 0.0921 0.22 -0.136 -0.127 -0.35 -0.051 -0.0158626943005181 -0.032679254631429 -0.0953 -0.2312 3132409 CMLD2_000788 CO/N=C/C[C@H]1O[C@H](COC(=O)C)[C@@H](OC(=O)C)C=C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 I20 mock treatment -0.278 -0.257 -0.6 0.0 0.00894 0.02 0.625 0.660137305699482 1.3599704246935 0.4505 0.3027 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 I21 mock treatment 0.375 0.396 0.93 0.0 0.00894 0.02 -0.048 -0.0128626943005181 -0.0264988566462592 0.5369 0.5757 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 I22 mock treatment 0.0 0.0211 0.05 -0.043 -0.0341 -0.09 -0.28 -0.244862694300518 -0.504449634166059 -0.3166 -0.6142 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 I23 mock treatment -0.2 -0.179 -0.42 0.0 0.00894 0.02 -0.1 -0.0648626943005181 -0.133625755055869 -0.3059 -0.6918 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 I24 mock treatment 0.0 0.0211 0.05 0.095 0.104 0.29 0.048 0.0831373056994819 0.171273878879175 0.2925 0.8686 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 J01 compound treatment -0.222 -0.201 -0.47 -0.353 -0.344 -0.95 -0.458 -0.422862694300518 -0.871153247952802 -1.3216 -0.9649 3132410 CMLD2_000789 CO[C@@H]1COC(=O)[C@H](C)NC(=O)C/C=C/[C@@H](OC)[C@H](C)COC(=O)CCC[C@H]1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 J02 compound treatment -0.333 -0.312 -0.73 -0.118 -0.109 -0.3 -0.263 -0.227862694300518 -0.469427378916763 -0.8676 -0.9419 3012478 CMLD2_000790 CO[C@H]1COC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)COC(=O)C/C=C/[C@@H]1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 J03 compound treatment -0.125 -0.104 -0.24 0.056 0.0649 0.18 -0.016 0.0191373056994819 0.0394253885288856 -0.0153 -0.0502 3132411 CMLD2_000791 CCCNC(=O)OC[C@H]1O[C@H](CCO/N=C(\C)/CCC(=O)OC[C@H]2O[C@@H](C=C[C@@H]2Oc3ccc(OC)cc3)c4ccccc4)C=C[C@@H]1Oc5ccc(OC)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 J04 compound treatment -0.333 -0.312 -0.73 -0.25 -0.241 -0.66 -0.219 -0.183862694300518 -0.378781541800939 -1.0247 -0.968 3132412 CMLD2_000792 CC(=O)OC[C@H]1O[C@H](CCO/N=C(\C)/CCC(=O)OC[C@H]2O[C@@H](C=C[C@@H]2Oc3ccc(C)cc3)C#Cc4ccccc4)C=C[C@@H]1OC(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 J05 mock treatment -0.2 -0.179 -0.42 -0.176 -0.167 -0.46 0.083 0.118137305699482 0.24337852203949 -0.3675 -0.5496 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 J06 mock treatment 0.0 0.0211 0.05 -0.296 -0.287 -0.79 0.158 0.193137305699482 0.397888471668735 -0.197 -0.2226 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 J07 compound treatment -0.067 -0.0459 -0.11 0.0 0.00894 0.02 -0.436 -0.400862694300518 -0.82583032939489 -0.5249 -0.63 3012479 CMLD2_000793 C/C(=N\OC[C@@H](O)COCc1ccco1)/CCN2CCCc3nc(C)c(C)cc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 J08 compound treatment 0.067 0.0881 0.21 -0.04 -0.0311 -0.09 0.053 0.0881373056994819 0.181574542187792 0.1752 0.6075 3012480 CMLD2_000794 COC(=O)[C@@H]1CC[C@H](C)[C@H](N1C(=O)c2ccc(/C=N/OC[C@@H](O)COCc3ccco3)cc2)c4ccc(C)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 J09 compound treatment 0.118 0.139 0.33 0.133 0.142 0.39 -0.125 -0.0898626943005181 -0.185129071598951 0.3072 0.5671 3132413 CMLD2_000795 COC(=O)C/C=C/[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)\C=N\OC[C@@H](O)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 J10 compound treatment -0.41 -0.389 -0.91 0.0 0.00894 0.02 0.188 0.223137305699482 0.459692451520434 -0.2486 -0.2427 3132414 CMLD2_000796 COc1cccc(c1)[C@H]2Oc3ccc(OC)cc3/C(=N\OC(C)CN4CCCCc5nc(C)c(C)cc45)/[C@@H]2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 J11 compound treatment -0.062 -0.0409 -0.1 0.08 0.0889 0.24 -0.15 -0.114862694300518 -0.236632388142033 -0.051 -0.1444 3132415 CMLD2_000797 CCCNC(=O)OC[C@H]1O[C@H](CCO/N=C/2\C[C@@H](O)[C@@H](O)[C@@H]3[C@H]4[C@@H](CC[C@H]32)C(=O)N(CC)C4=O)C=C[C@@H]1Oc5ccc(OC)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 J12 compound treatment -0.167 -0.146 -0.34 0.032 0.0409 0.11 -0.115 -0.0798626943005181 -0.164527744981719 -0.2282 -0.5749 3012481 CMLD2_000798 CCN1C(=O)[C@@H]2CC[C@@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/O[C@H](C)c4cn(nn4)[C@H](CO)Cc5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 J13 compound treatment -0.091 -0.0699 -0.16 -0.111 -0.102 -0.28 0.414 0.449137305699482 0.925282433069894 0.2774 0.2828 3132416 CMLD2_000799 CC(C)[C@@H](OCc1ccccc1)[C@H](C)CO/N=C/2\[C@H]3O[C@H]3[C@@H](O)[C@H]4[C@@H]2CCn5n4c(=O)n(c6ccccc6)c5=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 J14 compound treatment -0.208 -0.187 -0.44 0.188 0.197 0.54 0.263 0.298137305699482 0.614202401149679 0.4132 0.4447 3012482 CMLD2_000800 CC(C)[C@@H](OCc1ccccc1)[C@H](C)/C=N/O[C@@H](C)c2cn(nn2)[C@H](CO)Cc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 J15 compound treatment -0.042 -0.0209 -0.05 -0.294 -0.285 -0.78 -0.152 -0.116862694300518 -0.24075265346548 -0.6196 -0.7548 3132417 CMLD2_000801 CCc1cc2CN(CC/C(=N/OC[C@@H](O)COCc3ccco3)/C)CCc2nc1CC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 J16 compound treatment 1.16 1.18 2.58 -0.409 -0.4 -1.1 -0.318 -0.282862694300518 -0.582734675311543 0.519 0.1811 3012484 CMLD2_000802 C/C(=N\OC[C@@H](O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O)/CCN3CCc4nc(c5ccccc5)c(cc4C3)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 J17 compound treatment -0.2 -0.179 -0.42 -0.021 -0.0121 -0.03 -0.333 -0.297862694300518 -0.613636665237392 -0.6164 -0.8276 3132418 CMLD2_000803 CO[C@H](/C=N/OC(C)CN1CCCCc2nc(C)c(C)cc12)[C@H](C)/C=C/CC(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 J18 compound treatment -0.217 -0.196 -0.46 -0.08 -0.0711 -0.2 -0.273 -0.237862694300518 -0.490028705533996 -0.6617 -0.9447 3012486 CMLD2_000804 CC(CN1CCCCc2nc(C)c(C)cc12)ON=C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 J19 compound treatment 0.133 0.154 0.36 -0.12 -0.111 -0.31 0.138 0.173137305699482 0.35668581843427 0.2391 0.4031 3132419 CMLD2_000805 CO/N=C(\C)/CCN1CCCCc2nc(C)c(C)cc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 J20 mock treatment 0.188 0.209 0.49 -0.135 -0.126 -0.35 0.043 0.0781373056994819 0.160973215570559 0.177 0.2842 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 J21 mock treatment 0.353 0.374 0.88 -0.156 -0.147 -0.4 -0.176 -0.140862694300518 -0.290195837346838 0.1073 0.1061 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 J22 mock treatment -0.387 -0.366 -0.86 0.24 0.249 0.68 -0.125 -0.0898626943005181 -0.185129071598951 -0.2089 -0.1874 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 J23 mock treatment 0.0 0.0211 0.05 0.13 0.139 0.38 0.053 0.0881373056994819 0.181574542187792 0.3539 0.8315 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 J24 mock treatment 0.318 0.339 0.8 -0.032 -0.0231 -0.06 0.143 0.178137305699482 0.366986481742886 0.6359 0.7223 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 K01 compound treatment -0.36 -0.339 -0.8 -0.444 -0.435 -1.2 0.042 0.0771373056994819 0.158913082908836 -1.0587 -0.7323 3132420 CMLD2_000806 CO[C@@H]1COC(=O)[C@@H]2CCCN2C(=O)C/C=C/[C@H](C)[C@H](COC(=O)CCC[C@H]1C)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 K02 compound treatment 0.0 0.0211 0.05 -0.139 -0.13 -0.36 0.077 0.112137305699482 0.23101772606915 -0.0443 -0.1033 3012487 CMLD2_000807 C[C@H]1COC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)COC(=O)[C@H](Cc3ccccc3)NC1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 K03 compound treatment -0.16 -0.139 -0.33 -0.044 -0.0351 -0.1 -0.233 -0.197862694300518 -0.407623399065065 -0.4796 -0.9028 3132421 CMLD2_000808 COc1ccc(O[C@H]2C=C[C@H](O[C@@H]2COC(=O)CC/C(=N/OCC[C@H]3O[C@H](COC(=O)C)[C@@H](OC(=O)C)C=C3)/C)c4ccccc4)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 K04 compound treatment -0.208 -0.187 -0.44 -0.361 -0.352 -0.97 -0.405 -0.369862694300518 -0.761966216881468 -1.2522 -0.9577 3132422 CMLD2_000809 CC(CN1CCCCc2nc(C)c(C)cc12)O/N=C(\C)/CCC(=O)OC[C@H]3O[C@@H](C=C[C@@H]3Oc4ccc(C)cc4)C#Cc5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 K05 compound treatment 0.148 0.169 0.4 0.023 0.0319 0.09 0.017 0.0521373056994819 0.107409766365754 0.3424 0.8126 3012488 CMLD2_000810 CC(CN1CCCCc2nc(C)c(C)cc12)O/N=C/C[C@H]3O[C@H](COC(=O)C)[C@@H](OC(=O)C)C=C3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 K06 compound treatment -0.2 -0.179 -0.42 0.071 0.0799 0.22 -0.462 -0.426862694300518 -0.879393778599695 -0.6239 -0.6243 3132423 CMLD2_000811 C/C(=N\O[C@H]1C=C[C@@H](CC=C)O[C@@H]1CO)/CCN2CCCCc3nc(C)c(C)cc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 K07 mock treatment -0.028 -0.00688 -0.02 -0.312 -0.303 -0.83 -0.294 -0.258862694300518 -0.533291491430185 -0.798 -0.8069 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 K08 mock treatment 0.778 0.799 1.88 0.273 0.282 0.77 -0.091 -0.0558626943005181 -0.11508456110036 1.4662 0.7199 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 K09 compound treatment -0.187 -0.166 -0.39 -0.189 -0.18 -0.49 -0.045 -0.0098626943005181 -0.0203184586610893 -0.5227 -0.829 3132424 CMLD2_000812 COC(=O)C/C=C/[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)\C=N\O[C@H]2C=C[C@@H](CC=C)O[C@@H]2CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 K10 compound treatment 0.063 0.0841 0.2 0.3 0.309 0.85 -0.043 -0.0078626943005181 -0.0161981933376428 0.595 0.6825 3011824 CMLD2_000813 COc1cccc(c1)[C@H]2Oc3ccc(OC)cc3/C(=N\OC(C)CN4CCCc5nc(C)c(C)cc45)/[C@@H]2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 K11 compound treatment 0.125 0.146 0.34 -0.205 -0.196 -0.54 0.038 0.0731373056994819 0.150672552261942 -0.0256 -0.039 3132425 CMLD2_000814 CCN1C(=O)[C@@H]2CC[C@@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/OCC[C@H]4O[C@H](COC(=O)C)[C@@H](OC(=O)C)C=C4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 K12 compound treatment 0.5 0.521 1.23 0.61 0.619 1.7 0.077 0.112137305699482 0.23101772606915 1.8231 0.8643 3132426 CMLD2_000815 COc1ccc(O[C@H]2C=C[C@H](O[C@@H]2CO/N=C/3\[C@H]4O[C@H]4[C@@H](O)[C@H]5[C@@H]3CCn6n5c(=O)n(c7ccccc7)c6=O)c8ccccc8)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 K13 compound treatment -0.158 -0.137 -0.32 -0.095 -0.0861 -0.24 0.111 0.146137305699482 0.301062236567742 -0.1486 -0.2971 3011825 CMLD2_000816 CC(=O)OC[C@H]1O[C@@H](O/N=C/2\[C@H]3O[C@H]3[C@@H](O)[C@H]4[C@@H]2CCn5n4c(=O)n(c6ccccc6)c5=O)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H]1OC(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 K14 compound treatment -0.154 -0.133 -0.31 0.424 0.433 1.19 0.045 0.0801373056994819 0.165093480894005 0.6017 0.4848 3132547 CMLD2_000817 CC(C)[C@@H](OCc1ccccc1)[C@H](C)/C=N/O[C@@H](C)c2cc(no2)c3c(C)cc(C)cc3C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 K15 mock treatment 0.182 0.203 0.48 -0.212 -0.203 -0.56 0.294 0.329137305699482 0.678066513663101 0.3452 0.3453 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 K16 mock treatment -0.344 -0.323 -0.76 0.237 0.246 0.68 -0.119 -0.0838626943005181 -0.172768275628612 -0.1481 -0.1436 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 K17 compound treatment 0.25 0.271 0.64 -0.244 -0.235 -0.65 -0.105 -0.0698626943005181 -0.143926418364486 -0.0878 -0.0955 3011826 CMLD2_000818 CO[C@H](/C=N/OC(C)CN1CCCc2nc(C)c(C)cc12)[C@H](C)/C=C/CC(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 K18 compound treatment 0.0 0.0211 0.05 -0.073 -0.0641 -0.18 -0.107 -0.0718626943005181 -0.148046683687932 -0.1584 -0.6732 3132548 CMLD2_000819 CC(CN1CCCc2nc(C)c(C)cc12)ON=C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 K19 compound treatment 0.042 0.0631 0.15 -0.114 -0.105 -0.29 -0.212 -0.176862694300518 -0.364360613168876 -0.2913 -0.5969 3011827 CMLD2_000820 CO/N=C(\C)/CCN1CCCc2nc(C)c(C)cc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 K20 compound treatment 0.444 0.465 1.09 0.074 0.0829 0.23 -0.174 -0.138862694300518 -0.286075572023392 0.5981 0.5185 3131977 CMLD2_000821 COC(=O)C1=C2N(Cc3ccccc3)C(=C([C@H](N2C(=O)[C@@](O)(C1)C(=O)OC)c4ccccc4)C(=O)OC)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 K21 compound treatment 0.176 0.197 0.46 -0.146 -0.137 -0.38 0.273 0.308137305699482 0.634803727766912 0.4168 0.4782 3132549 CMLD2_000822 C[C@@H]1CC[C@@H]2N(C[C@H](Cc3ccccc3)OC2=O)[C@H]1c4ccc(Br)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 K22 compound treatment -0.25 -0.229 -0.54 0.3 0.309 0.85 0.045 0.0801373056994819 0.165093480894005 0.2746 0.2695 3132550 CMLD2_000823 CCO[C@@H]([C@H](C)[C@@H](OC)[C@H](C)/C=C/CC(=O)OC)c1cc(OC)cc([N+](=O)[O-])c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 K23 mock treatment 0.053 0.0741 0.17 0.162 0.171 0.47 0.0 0.0351373056994819 0.072387511116458 0.4136 0.8171 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 K24 mock treatment 0.167 0.188 0.44 -0.167 -0.158 -0.43 0.083 0.118137305699482 0.24337852203949 0.1453 0.2181 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 L01 compound treatment -0.318 -0.297 -0.7 -0.478 -0.469 -1.29 0.111 0.146137305699482 0.301062236567742 -0.9735 -0.6505 3011828 CMLD2_000824 CO[C@H]1COC(=O)C/C=C/[C@H](C)[C@H](COC(=O)CCC[C@@H]1C)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 L02 compound treatment -0.208 -0.187 -0.44 -0.033 -0.0241 -0.07 -0.286 -0.250862694300518 -0.516810430136398 -0.5904 -0.866 3132551 CMLD2_000825 CO[C@@H]1COC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)COC(=O)[C@H](COCc3ccccc3)NC(=O)C/C=C/[C@H]1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 L03 compound treatment -0.12 -0.0989 -0.23 0.25 0.259 0.71 -0.125 -0.0898626943005181 -0.185129071598951 0.1696 0.2199 3011829 CMLD2_000826 COc1ccc(O[C@H]2C=C[C@H](O[C@@H]2COC(=O)CC/C(=N/OC(C)CN3CCCCc4nc(C)c(C)cc34)/C)c5ccccc5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 L04 compound treatment 0.25 0.271 0.64 0.0 0.00894 0.02 0.194 0.229137305699482 0.472053247490773 0.655 0.825 3132552 CMLD2_000827 CC(CN1CCCc2nc(C)c(C)cc12)O/N=C(\C)/CCC(=O)OC[C@H]3O[C@@H](C=C[C@@H]3Oc4ccc(C)cc4)C#Cc5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 L05 compound treatment -0.231 -0.21 -0.49 -0.029 -0.0201 -0.06 0.031 0.0661373056994819 0.13625162362988 -0.2382 -0.4624 3132553 CMLD2_000828 CC(CN1CCCc2nc(C)c(C)cc12)O/N=C/C[C@H]3O[C@H](COC(=O)C)[C@@H](OC(=O)C)C=C3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 L06 compound treatment -0.455 -0.434 -1.02 -0.629 -0.62 -1.7 0.121 0.156137305699482 0.321663563184974 -1.3872 -0.6895 3011830 CMLD2_000829 C/C(=N\OC[C@@H](O)COCc1ccco1)/CCN2CCCCc3nc(C)c(C)cc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 L07 mock treatment 0.174 0.195 0.46 0.086 0.0949 0.26 -0.03 0.0051373056994819 0.0105835312647598 0.4217 0.7986 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 L08 mock treatment 0.143 0.164 0.39 0.1 0.109 0.3 0.143 0.178137305699482 0.366986481742886 0.6076 0.9944 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 L09 compound treatment -0.412 -0.391 -0.92 -0.214 -0.205 -0.56 -0.308 -0.272862694300518 -0.562133348694311 -1.1807 -0.9709 3132554 CMLD2_000830 COC(=O)C/C=C/[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)\C=N\OC[C@@H](O)COCc2ccco2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 L10 compound treatment -0.095 -0.0739 -0.17 0.138 0.147 0.4 -0.067 -0.0318626943005181 -0.0656413772190014 0.0949 0.2134 3011831 CMLD2_000831 COc1cccc(c1)[C@H]2Oc3ccc(OC)cc3/C(=N\OC[C@@H](O)[C@H]4O[C@@H]5OC(C)(C)O[C@@H]5[C@H]4O)/[C@@H]2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 L11 compound treatment 0.143 0.164 0.39 0.172 0.181 0.5 0.379 0.414137305699482 0.853177789909579 1.0025 0.9456 3132555 CMLD2_000832 CCN1C(=O)[C@@H]2CC[C@@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/OC(C)CN4CCCCc5nc(C)c(C)cc45 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 L12 compound treatment -0.111 -0.0899 -0.21 0.185 0.194 0.53 -0.065 -0.0298626943005181 -0.0615211118955548 0.1501 0.2603 3132556 CMLD2_000833 CCCNC(=O)OC[C@H]1O[C@H](CCO/N=C/2\[C@H]3O[C@H]3[C@@H](O)[C@H]4[C@@H]2CCn5n4c(=O)n(c6ccccc6)c5=O)C=C[C@@H]1Oc7ccc(OC)cc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 L13 compound treatment -0.143 -0.122 -0.29 0.0 0.00894 0.02 0.04 0.0751373056994819 0.154792817585389 -0.062 -0.1897 3011832 CMLD2_000834 C[C@@H](O/N=C/1\[C@H]2O[C@H]2[C@@H](O)[C@H]3[C@@H]1CCn4n3c(=O)n(c5ccccc5)c4=O)c6cn(nn6)[C@H](CO)Cc7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 L14 compound treatment 0.087 0.108 0.25 -0.172 -0.163 -0.45 0.222 0.257137305699482 0.529736962019025 0.194 0.2626 3132557 CMLD2_000835 CC(C)[C@@H](OCc1ccccc1)[C@H](C)CO/N=C/[C@@H](C)[C@H](OCc2ccccc2)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 L15 mock treatment -0.04 -0.0189 -0.04 0.074 0.0829 0.23 0.065 0.100137305699482 0.206296134128471 0.225 0.7245 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 L16 mock treatment 0.0 0.0211 0.05 0.034 0.0429 0.12 -0.222 -0.186862694300518 -0.384961939786109 -0.1255 -0.3092 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 L17 compound treatment 0.043 0.0641 0.15 0.1 0.109 0.3 -0.097 -0.0618626943005181 -0.1274453570707 0.1863 0.5196 3132558 CMLD2_000836 CO[C@H](/C=N/OC[C@@H](O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O)[C@H](C)/C=C/CC(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 L18 compound treatment -0.04 -0.0189 -0.04 0.0 0.00894 0.02 0.351 0.386137305699482 0.795494075381327 0.4478 0.5618 3011833 CMLD2_000837 CC(=NOC[C@@H](O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 L19 compound treatment -0.219 -0.198 -0.47 0.233 0.242 0.66 -0.147 -0.111862694300518 -0.230451990156863 -0.018 -0.0213 3011834 CMLD2_000838 CO/N=C/c1ccc(cc1)C(=O)N2[C@@H](CC[C@H](C)[C@H]2c3ccc(C)cc3)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 L20 compound treatment 0.05 0.0711 0.17 0.192 0.201 0.55 -0.107 -0.0718626943005181 -0.148046683687932 0.3299 0.5539 3132559 CMLD2_000839 CCC(=O)[C@]1(O)[C@H]2CCOC(=O)C2=C3N(Cc4ccccc4)C(=C([C@H](N3C1=O)c5ccccc5)C(=O)OC)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 L21 compound treatment 0.056 0.0771 0.18 -0.15 -0.141 -0.39 -0.233 -0.197862694300518 -0.407623399065065 -0.3544 -0.5996 3132529 CMLD2_000840 CCCC[C@@H]1CN2[C@@H]([C@@H](C)CC[C@H]2C(=O)O1)c3ccc(Br)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 L22 compound treatment -0.05 -0.0289 -0.07 0.0 0.00894 0.02 -0.103 -0.0678626943005181 -0.139806153041039 -0.1058 -0.672 3011835 CMLD2_000841 CO[C@@H]([C@H](C)[C@@H](OC)[C@H](C)C(=O)C)[C@@H](C)[C@H](OC)c1ccccc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 L23 mock treatment -0.045 -0.0239 -0.06 0.103 0.112 0.31 -0.083 -0.0478626943005181 -0.0986034998065738 0.0882 0.2691 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 L24 mock treatment -0.053 -0.0319 -0.08 0.029 0.0379 0.1 -0.083 -0.0478626943005181 -0.0986034998065738 -0.04 -0.2473 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 M01 compound treatment 0.0 0.0211 0.05 -0.211 -0.202 -0.56 0.167 0.202137305699482 0.416429665624245 -0.0514 -0.0739 3132560 CMLD2_000842 CO[C@@H]1COC(=O)C/C=C/[C@@H](C)[C@H]2O[C@H](COC(=O)CCC[C@H]1C)[C@@H](O)C=C2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 M02 compound treatment -0.111 -0.0899 -0.21 -0.222 -0.213 -0.59 0.146 0.181137305699482 0.373166879728056 -0.2446 -0.3371 3011836 CMLD2_000843 C[C@H]/1COC(=O)[C@H](C)NC(=O)[C@@H](C)COC(=O)C\C=C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 M03 compound treatment 0.115 0.136 0.32 0.048 0.0569 0.16 -0.032 0.0031373056994819 0.00646326594131324 0.2789 0.7825 3132561 CMLD2_000844 COc1ccc(O[C@H]2C=C[C@H](O[C@@H]2COC(=O)CC/C(=N/OC(C)CN3CCCc4nc(C)c(C)cc34)/C)c5ccccc5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 M04 compound treatment -0.034 -0.0129 -0.03 0.5 0.509 1.4 -0.051 -0.0158626943005181 -0.032679254631429 0.771 0.5511 3132562 CMLD2_000845 C/C(=N\O[C@H]1C=C[C@@H](CC=C)O[C@@H]1CO)/CCC(=O)OC[C@H]2O[C@@H](C=C[C@@H]2Oc3ccc(C)cc3)C#Cc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 M05 compound treatment 0.029 0.0501 0.12 0.538 0.547 1.5 0.063 0.0981373056994819 0.202175868805024 1.0525 0.692 3011870 CMLD2_000846 CC(=O)OC[C@H]1O[C@H](C/C=N/OC[C@@H](O)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O)C=C[C@@H]1OC(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 M06 compound treatment -0.261 -0.24 -0.56 0.267 0.276 0.76 -0.125 -0.0898626943005181 -0.185129071598951 0.0051 0.0053 3132563 CMLD2_000847 C[C@@H](O/N=C(\C)/CCN1CCCCc2nc(C)c(C)cc12)c3cn(nn3)[C@@H]4COC[C@H]4O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 M07 compound treatment 0.2 0.221 0.52 -0.056 -0.0471 -0.13 0.107 0.142137305699482 0.292821705920848 0.3947 0.6463 3011871 CMLD2_000848 C[C@@H](O/N=C(\C)/CCN1CCCc2nc(C)c(C)cc12)c3cn(nn3)[C@@H]4COC[C@H]4O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 M08 compound treatment -0.326 -0.305 -0.72 0.765 0.774 2.13 -0.091 -0.0558626943005181 -0.11508456110036 0.7473 0.3325 3132564 CMLD2_000849 COC(=O)[C@@H]1CC[C@H](C)[C@H](N1C(=O)c2ccc(/C=N/O[C@H](C)c3cn(nn3)[C@@H]4COC[C@H]4O)cc2)c5ccc(C)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 M09 mock treatment 0.056 0.0771 0.18 -0.281 -0.272 -0.75 -0.138 -0.102862694300518 -0.211910796201354 -0.4492 -0.563 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 M10 mock treatment 0.059 0.0801 0.19 -0.083 -0.0741 -0.2 -0.109 -0.0738626943005181 -0.152166949011379 -0.0965 -0.3051 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 M11 compound treatment 0.0 0.0211 0.05 0.1 0.109 0.3 0.107 0.142137305699482 0.292821705920848 0.3706 0.8788 3011872 CMLD2_000850 CCN1C(=O)[C@@H]2CC[C@@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/OC(C)CN4CCCc5nc(C)c(C)cc45 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 M12 compound treatment -0.174 -0.153 -0.36 -0.04 -0.0311 -0.09 -0.048 -0.0128626943005181 -0.0264988566462592 -0.2722 -0.7345 3132565 CMLD2_000851 CC(=O)OC[C@H]1O[C@H](CCO/N=C/2\[C@H]3O[C@H]3[C@@H](O)[C@H]4[C@@H]2CCn5n4c(=O)n(c6ccccc6)c5=O)C=C[C@@H]1OC(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 M13 mock treatment 0.45 0.471 1.11 0.438 0.447 1.23 -0.167 -0.131862694300518 -0.271654643391329 1.1921 0.7111 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 M14 mock treatment 0.463 0.484 1.14 0.0 0.00894 0.02 0.212 0.247137305699482 0.509135635401792 0.9657 0.7739 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 M15 compound treatment -0.174 -0.153 -0.36 0.048 0.0569 0.16 0.0 0.0351373056994819 0.072387511116458 -0.0755 -0.1893 3132566 CMLD2_000852 CCc1cc2CN(CC/C(=N/O[C@H](C)c3cn(nn3)[C@@H]4COC[C@H]4O)/C)CCc2nc1CC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 M16 compound treatment -0.204 -0.183 -0.43 0.172 0.181 0.5 -0.17 -0.134862694300518 -0.277835041376499 -0.1217 -0.1706 3011873 CMLD2_000853 C/C(=N\O[C@H]1C=C[C@@H](CC=C)O[C@@H]1CO)/CCN2CCc3nc(c4ccccc4)c(cc3C2)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 M17 compound treatment 0.0 0.0211 0.05 1.15 1.16 2.97 -0.28 -0.244862694300518 -0.504449634166059 1.4528 0.482 3130490 CMLD2_000854 CO[C@H](/C=N/O[C@H]1C=C[C@@H](CC=C)O[C@@H]1CO)[C@H](C)/C=C/CC(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 M18 compound treatment -0.167 -0.146 -0.34 -0.205 -0.196 -0.54 -0.175 -0.139862694300518 -0.288135704685115 -0.6755 -0.964 3011875 CMLD2_000855 CC(=NOC1C=C[C@@H](CC=C)O[C@@H]1CO)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 M19 compound treatment 0.0 0.0211 0.05 0.474 0.483 1.33 0.238 0.273137305699482 0.562699084606597 1.1197 0.7764 3130491 CMLD2_000856 CO/N=C/[C@@H](NS(=O)(=O)c1ccc(C)cc1)[C@H](C)\C=C\CC(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 M20 compound treatment -0.174 -0.153 -0.36 0.222 0.231 0.63 0.588 0.623137305699482 1.28374551620974 0.8999 0.6095 3132404 CMLD2_000857 COC(=O)C1=C(C)N(Cc2ccccc2)C3=C([C@H](c4ccccc4)[C@@](O)(C(=O)OC)C(=O)N3[C@@H]1c5ccccc5)C(=O)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 M21 compound treatment 0.13 0.151 0.36 0.028 0.0369 0.1 -0.086 -0.0508626943005181 -0.104783897791744 0.2034 0.5292 3011876 CMLD2_000858 C[C@H]1CC[C@@H]2N(C[C@@H](CO)OC2=O)[C@@H]1c3ccc(Br)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 M22 compound treatment 0.053 0.0741 0.17 -0.238 -0.229 -0.63 1.8 1.83513730569948 2.74139896982758 1.32 0.4684 3130492 CMLD2_000859 CO[C@@H]([C@H](C)/C=C/CC(=O)OC)c1ccccc1Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 M23 mock treatment -0.067 -0.0459 -0.11 -0.091 -0.0821 -0.23 -0.179 -0.143862694300518 -0.296376235332008 -0.3636 -0.9378 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 M24 mock treatment 0.25 0.271 0.64 0.05 0.0589 0.16 0.824 0.859137305699482 1.76993682437644 1.4836 0.7857 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 N01 compound treatment -0.276 -0.255 -0.6 -0.067 -0.0581 -0.16 0.316 0.351137305699482 0.723389432221013 -0.0206 -0.0216 3130493 CMLD2_000860 CO[C@H]1COC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)COC(=O)CCC[C@@H]1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 N02 compound treatment 0.091 0.112 0.26 -0.067 -0.0581 -0.16 -0.115 -0.0798626943005181 -0.164527744981719 -0.0348 -0.0996 3011877 CMLD2_000861 CO[C@H]1COC(=O)[C@H](C)NC(=O)[C@@H](C)COC(=O)[C@H]2CCCN2C(=O)C/C=C/[C@H]1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 N03 compound treatment -0.152 -0.131 -0.31 0.118 0.127 0.35 0.552 0.587137305699482 1.20958074038771 0.722 0.5571 3130494 CMLD2_000862 COc1ccc(O[C@H]2C=C[C@H](O[C@@H]2COC(=O)CC/C(=N/OC[C@@H](O)[C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3O)/C)c5ccccc5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 N04 compound treatment -0.308 -0.287 -0.67 -0.111 -0.102 -0.28 -0.16 -0.124862694300518 -0.257233714759266 -0.7001 -0.9036 3130495 CMLD2_000863 C/C(=N\OC[C@@H](O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O)/CCC(=O)OC[C@H]3O[C@@H](C=C[C@@H]3Oc4ccc(C)cc4)C#Cc5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 N05 compound treatment -0.16 -0.139 -0.33 -0.16 -0.151 -0.42 0.161 0.196137305699482 0.404068869653905 -0.195 -0.2932 3011878 CMLD2_000864 CC(=O)OC[C@H]1O[C@H](C/C=N/O[C@H]2C=C[C@@H](CC=C)O[C@@H]2CO)C=C[C@@H]1OC(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 N06 compound treatment -0.182 -0.161 -0.38 0.2 0.209 0.57 -0.075 -0.0398626943005181 -0.0821224385127876 0.0655 0.0946 3130496 CMLD2_000865 C[C@H](O/N=C(\C)/CCN1CCCCc2nc(C)c(C)cc12)c3cn(nn3)[C@H](CO)Cc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 N07 compound treatment -0.195 -0.174 -0.41 0.1 0.109 0.3 -0.191 -0.155862694300518 -0.321097827272687 -0.2487 -0.4145 3011879 CMLD2_000866 C[C@H](O/N=C(\C)/CCN1CCCc2nc(C)c(C)cc12)c3cn(nn3)[C@H](CO)Cc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 N08 compound treatment 0.217 0.238 0.56 0.286 0.295 0.81 -0.2 -0.164862694300518 -0.339639021228197 0.5952 0.5712 3130497 CMLD2_000867 COC(=O)[C@@H]1CC[C@H](C)[C@H](N1C(=O)c2ccc(/C=N/O[C@@H](C)c3cn(nn3)[C@H](CO)Cc4ccccc4)cc2)c5ccc(C)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 N09 mock treatment -0.053 -0.0319 -0.08 -0.087 -0.0781 -0.21 0.03 0.0651373056994819 0.134191490968156 -0.0897 -0.3398 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 N10 mock treatment 0.067 0.0881 0.21 -0.037 -0.0281 -0.08 -0.28 -0.244862694300518 -0.504449634166059 -0.2161 -0.3923 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 N11 compound treatment 0.0 0.0211 0.05 -0.136 -0.127 -0.35 0.084 0.119137305699482 0.245438654701213 -0.0312 -0.0726 3011881 CMLD2_000868 CCN1C(=O)[C@@H]2CC[C@@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/OC[C@@H](O)[C@H]4O[C@@H]5OC(C)(C)O[C@@H]5[C@H]4O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 N12 compound treatment 0.2 0.221 0.52 -0.087 -0.0781 -0.21 -0.25 -0.214862694300518 -0.442645654314361 -0.0791 -0.1104 3130498 CMLD2_000869 CC(CN1CCCCc2nc(C)c(C)cc12)O/N=C/3\[C@H]4O[C@H]4[C@@H](O)[C@H]5[C@@H]3CCn6n5c(=O)n(c7ccccc7)c6=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 N13 mock treatment -0.25 -0.229 -0.54 0.0 0.00894 0.02 0.0 0.0351373056994819 0.072387511116458 -0.2549 -0.4687 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 N14 mock treatment -0.034 -0.0129 -0.03 0.267 0.276 0.76 0.031 0.0661373056994819 0.13625162362988 0.4989 0.6471 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 N15 compound treatment 0.129 0.15 0.35 0.059 0.0679 0.19 0.773 0.808137305699482 1.66487005862855 1.2729 0.7435 3130499 CMLD2_000870 CCc1cc2CN(CC/C(=N/O[C@@H](C)c3cn(nn3)[C@H](CO)Cc4ccccc4)/C)CCc2nc1CC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 N16 compound treatment 0.269 0.29 0.68 -0.278 -0.269 -0.74 0.039 0.0741373056994819 0.152732684923666 0.0554 0.0544 3011882 CMLD2_000871 C/C(=N\OC[C@@H](O)COCc1ccco1)/CCN2CCc3nc(c4ccccc4)c(cc3C2)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 N17 compound treatment 0.684 0.705 1.66 -0.167 -0.158 -0.43 -0.351 -0.315862694300518 -0.650719053148411 0.3313 0.1806 3130500 CMLD2_000872 CO[C@H](/C=N/OC[C@@H](O)COCc1ccco1)[C@H](C)/C=C/CC(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 N18 compound treatment 0.063 0.0841 0.2 0.381 0.39 1.07 -0.121 -0.0858626943005181 -0.176888540952058 0.6307 0.5714 3011884 CMLD2_000873 CC(=NOC[C@@H](O)COCc1ccco1)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 N19 compound treatment -0.115 -0.0939 -0.22 0.1 0.109 0.3 0.0 0.0351373056994819 0.072387511116458 0.0871 0.2299 3130501 CMLD2_000874 CO/N=C\1/[C@H](O)[C@H](Oc2ccc(OC)cc12)c3cccc(OC)c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 N20 compound treatment 0.333 0.354 0.83 -0.045 -0.0361 -0.1 -0.014 0.0211373056994819 0.0435456538523322 0.4489 0.5344 3131849 CMLD2_000875 COC(=O)[C@H]1[C@@H](C(=O)OC)[C@]23O[C@]1(C(=O)OC)C(=O)N3[C@@H](C(=C(C)N2Cc4ccccc4)C(=O)OC)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 N21 compound treatment -0.059 -0.0379 -0.09 0.143 0.152 0.42 0.061 0.0961373056994819 0.198055603481578 0.3039 0.6458 3011885 CMLD2_000876 C[C@@H]1CC[C@@H]2N(C[C@H](COC(=O)C(=C)C)OC2=O)[C@H]1c3ccc(Br)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 N22 compound treatment -0.267 -0.246 -0.58 -0.217 -0.208 -0.57 -0.32 -0.284862694300518 -0.58685494063499 -1.0028 -0.9999 3130502 CMLD2_000877 CO[C@@H]([C@H](C)[C@H](OCc1cccc(Br)c1)[C@@H](C)/C=C/CC(=O)OC)C2CCCCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 N23 mock treatment -0.062 -0.0409 -0.1 -0.115 -0.106 -0.29 0.842 0.877137305699482 1.80701921228746 0.8195 0.4471 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 N24 mock treatment -0.105 -0.0839 -0.2 -0.077 -0.0681 -0.19 -0.091 -0.0558626943005181 -0.11508456110036 -0.2883 -0.9767 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 O01 compound treatment -0.083 -0.0619 -0.15 -0.222 -0.213 -0.59 -0.15 -0.114862694300518 -0.236632388142033 -0.5587 -0.8621 3011886 CMLD2_000878 CO[C@@H]1COC(=O)C/C=C/[C@H](C)[C@H](COC(=O)CCC[C@@H]1C)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 O02 compound treatment -0.263 -0.242 -0.57 0.222 0.231 0.63 -0.25 -0.214862694300518 -0.442645654314361 -0.2177 -0.2267 3130503 CMLD2_000879 CO[C@H]1COC(=O)[C@H](C)NC(=O)[C@@H](C)COC(=O)C/C=C/[C@@H]1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 O03 compound treatment 0.087 0.108 0.25 -0.118 -0.109 -0.3 0.0 0.0351373056994819 0.072387511116458 0.0156 0.0391 3130504 CMLD2_000880 COc1ccc(O[C@H]2C=C[C@H](O[C@@H]2COC(=O)CC/C(=N/O[C@H]3C=C[C@@H](CC=C)O[C@@H]3CO)/C)c4ccccc4)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 O04 compound treatment -0.5 -0.479 -1.13 -0.474 -0.465 -1.28 -0.818 -0.782862694300518 -1.61280100617318 -2.3193 -0.9887 3130505 CMLD2_000881 C/C(=N\OC[C@@H](O)COCc1ccco1)/CCC(=O)OC[C@H]2O[C@@H](C=C[C@@H]2Oc3ccc(C)cc3)C#Cc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 O05 compound treatment 0.111 0.132 0.31 -0.163 -0.154 -0.42 -0.074 -0.0388626943005181 -0.0800623058510643 -0.1112 -0.2093 3130506 CMLD2_000882 CC(=O)OC[C@H]1O[C@H](C/C=N/OC[C@@H](O)COCc2ccco2)C=C[C@@H]1OC(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 O06 compound treatment -0.481 -0.46 -1.08 0.111 0.12 0.33 0.125 0.160137305699482 0.329904093831867 -0.2439 -0.207 3011921 CMLD2_000883 C[C@H](O/N=C(\C)/CCN1CCCCc2nc(C)c(C)cc12)c3cc(no3)c4c(C)cc(C)cc4C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 O07 compound treatment 0.0 0.0211 0.05 0.267 0.276 0.76 0.095 0.130137305699482 0.268100113980169 0.6212 0.771 3130507 CMLD2_000884 C[C@H](O/N=C(\C)/CCN1CCCc2nc(C)c(C)cc12)c3cc(no3)c4c(C)cc(C)cc4C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 O08 compound treatment 0.533 0.554 1.3 0.13 0.139 0.38 0.053 0.0881373056994819 0.181574542187792 1.0779 0.7865 3130508 CMLD2_000885 COC(=O)[C@@H]1CC[C@H](C)[C@H](N1C(=O)c2ccc(/C=N/O[C@@H](C)c3cc(no3)c4c(C)cc(C)cc4C)cc2)c5ccc(C)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 O09 compound treatment 0.059 0.0801 0.19 0.192 0.201 0.55 0.167 0.202137305699482 0.416429665624245 0.668 0.932 3011922 CMLD2_000886 COC(=O)C/C=C/[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)\C=N\O[C@H](C)c2cn(nn2)[C@@H]3COC[C@H]3O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 O10 compound treatment -0.167 -0.146 -0.34 0.077 0.0859 0.24 0.125 0.160137305699482 0.329904093831867 0.1287 0.2421 3130509 CMLD2_000887 COc1cccc(c1)[C@H]2Oc3ccc(OC)cc3/C(=N\O[C@H]4C=C[C@@H](CC=C)O[C@@H]4CO)/[C@@H]2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 O11 mock treatment 0.125 0.146 0.34 0.13 0.139 0.38 0.0 0.0351373056994819 0.072387511116458 0.4607 0.888 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 O12 mock treatment 0.294 0.315 0.74 0.0 0.00894 0.02 -0.095 -0.0598626943005181 -0.123325091747253 0.371 0.4934 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 O13 compound treatment -0.13 -0.109 -0.26 0.053 0.0619 0.17 0.086 0.121137305699482 0.24955892002466 0.0945 0.2385 3011925 CMLD2_000888 COc1ccc(O[C@H]2C=C[C@H](O[C@@H]2CO/N=C/[C@@H](C)[C@H](OCc3ccccc3)C(C)C)c4ccccc4)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 O14 compound treatment 0.25 0.271 0.64 0.389 0.398 1.09 0.211 0.246137305699482 0.507075502740069 1.2923 0.9477 3130636 CMLD2_000889 CC(C)[C@@H](OCc1ccccc1)[C@H](C)/C=N/O[C@@H]2O[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]2OC(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 O15 compound treatment -0.19 -0.169 -0.4 0.0 0.00894 0.02 0.0 0.0351373056994819 0.072387511116458 -0.1734 -0.4286 3011927 CMLD2_000890 CCc1cc2CN(CC/C(=N/O[C@@H](C)c3cc(no3)c4c(C)cc(C)cc4C)/C)CCc2nc1CC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 O16 compound treatment 0.0 0.0211 0.05 -0.027 -0.0181 -0.05 0.087 0.122137305699482 0.251619052686383 0.1453 0.5562 3130637 CMLD2_000891 C[C@@H](O/N=C(\C)/CCN1CCc2nc(c3ccccc3)c(cc2C1)c4ccccc4)c5cn(nn5)[C@@H]6COC[C@H]6O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 O17 compound treatment 0.364 0.385 0.91 0.091 0.0999 0.27 -0.255 -0.219862694300518 -0.452946317622977 0.4201 0.4003 3130638 CMLD2_000892 CO[C@H](/C=N/O[C@H](C)c1cn(nn1)[C@@H]2COC[C@H]2O)[C@H](C)/C=C/CC(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 O18 compound treatment -0.207 -0.186 -0.44 -0.038 -0.0291 -0.08 0.069 0.104137305699482 0.214536664775364 -0.1747 -0.3539 3011928 CMLD2_000893 C[C@@H](ON=C(C)C)c1cn(nn1)[C@@H]2COC[C@H]2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 O19 compound treatment 0.267 0.288 0.68 -0.25 -0.241 -0.66 0.92 0.955137305699482 1.96770955990187 1.145 0.5242 3130639 CMLD2_000894 CCN1C(=O)[C@@H]2CC[C@@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 O20 compound treatment 0.133 0.154 0.36 0.107 0.116 0.32 0.0 0.0351373056994819 0.072387511116458 0.435 0.8914 3011929 CMLD2_000895 CCN1C(=C([C@H](N2C(=O)[C@@](O)(CC(=C12)C(=O)C)C(=O)OC)c3ccccc3)C(=O)OC)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 O21 compound treatment 0.25 0.271 0.64 0.077 0.0859 0.24 0.0 0.0351373056994819 0.072387511116458 0.5464 0.7988 3130640 CMLD2_000896 C[C@@H]1CC[C@@H]2N(C[C@@H](COC(=O)C(=C)C)OC2=O)[C@H]1c3ccc(Br)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 O22 mock treatment 0.0 0.0211 0.05 0.0 0.00894 0.02 -0.125 -0.0898626943005181 -0.185129071598951 -0.064 -0.3313 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 O23 mock treatment 0.105 0.126 0.3 0.097 0.106 0.29 -0.05 -0.0148626943005181 -0.0306191219697057 0.3217 0.7718 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 O24 mock treatment 0.556 0.577 1.36 0.069 0.0779 0.21 0.45 0.485137305699482 0.999447208891932 1.4845 0.8736 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 P01 compound treatment -0.269 -0.248 -0.58 -0.1 -0.0911 -0.25 -0.192 -0.156862694300518 -0.323157959934411 -0.6677 -0.9377 3011930 CMLD2_000897 CO[C@H]1COC(=O)C/C=C/[C@H](C)[C@H](COC(=O)C/C=C/[C@@H]1C)NS(=O)(=O)c2ccc(C)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 P02 compound treatment 0.083 0.104 0.24 0.429 0.438 1.2 0.026 0.0611373056994819 0.125950960321263 0.9089 0.7363 3130641 CMLD2_000898 CO[C@@H]1COC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)COC(=O)CCC[C@H]1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 P03 compound treatment -0.593 -0.572 -1.35 -0.481 -0.472 -1.3 -0.407 -0.371862694300518 -0.766086482204915 -1.9679 -0.9743 3130642 CMLD2_000899 COc1ccc(O[C@H]2C=C[C@H](O[C@@H]2COC(=O)CC/C(=N/OC[C@@H](O)COCc3ccco3)/C)c4ccccc4)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 P04 compound treatment 0.273 0.294 0.69 -0.171 -0.162 -0.45 0.406 0.441137305699482 0.908801371776108 0.6671 0.5441 3130643 CMLD2_000900 C[C@@H](O/N=C(\C)/CCC(=O)OC[C@H]1O[C@@H](C=C[C@@H]1Oc2ccc(C)cc2)C#Cc3ccccc3)c4cn(nn4)[C@@H]5COC[C@H]5O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 P05 compound treatment -0.28 -0.259 -0.61 0.128 0.137 0.38 -0.149 -0.113862694300518 -0.23457225548031 -0.2698 -0.3581 3011932 CMLD2_000901 C[C@@H](O/N=C/C[C@H]1O[C@H](COC(=O)C)[C@@H](OC(=O)C)C=C1)c2cn(nn2)[C@@H]3COC[C@H]3O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 P06 compound treatment -0.185 -0.164 -0.39 -0.077 -0.0681 -0.19 -0.323 -0.287862694300518 -0.59303533862016 -0.6729 -0.9198 3130644 CMLD2_000902 CC(C)[C@@H](OCc1ccccc1)[C@H](C)CO/N=C(\C)/CCN2CCCCc3nc(C)c(C)cc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 P07 compound treatment 0.04 0.0611 0.14 0.033 0.0419 0.12 0.31 0.345137305699482 0.711028636250673 0.5601 0.7625 3011933 CMLD2_000903 CC(C)[C@@H](OCc1ccccc1)[C@H](C)CO/N=C(\C)/CCN2CCCc3nc(C)c(C)cc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 P08 compound treatment 0.143 0.164 0.39 0.032 0.0409 0.11 0.071 0.106137305699482 0.21865693009881 0.4141 0.9047 3130645 CMLD2_000904 COC(=O)[C@@H]1CC[C@H](C)[C@H](N1C(=O)c2ccc(/C=N/OC[C@@H](C)[C@H](OCc3ccccc3)C(C)C)cc2)c4ccc(C)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 P09 compound treatment 0.059 0.0801 0.19 -0.103 -0.0941 -0.26 -0.045 -0.0098626943005181 -0.0203184586610893 -0.0521 -0.1626 3011935 CMLD2_000905 COC(=O)C/C=C/[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)\C=N\O[C@@H](C)c2cn(nn2)[C@H](CO)Cc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 P10 compound treatment 0.0 0.0211 0.05 -0.135 -0.126 -0.35 0.087 0.122137305699482 0.251619052686383 -0.026 -0.0604 3130646 CMLD2_000906 COc1cccc(c1)[C@H]2Oc3ccc(OC)cc3/C(=N\OC[C@@H](O)COCc4ccco4)/[C@@H]2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 P11 mock treatment -0.278 -0.257 -0.6 0.094 0.103 0.28 -0.222 -0.186862694300518 -0.384961939786109 -0.4078 -0.5294 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 P12 mock treatment 0.211 0.232 0.55 -0.033 -0.0241 -0.07 0.192 0.227137305699482 0.467932982167327 0.5473 0.7578 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 P13 compound treatment -0.045 -0.0239 -0.06 0.0 0.00894 0.02 0.074 0.109137305699482 0.22483732808398 0.1116 0.4787 3130647 CMLD2_000907 CCCNC(=O)OC[C@H]1O[C@H](CCO/N=C/[C@@H](C)[C@H](OCc2ccccc2)C(C)C)C=C[C@@H]1Oc3ccc(OC)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 P14 compound treatment -0.087 -0.0659 -0.15 0.207 0.216 0.59 0.32 0.355137305699482 0.731629962867906 0.6755 0.7076 3011936 CMLD2_000908 CC(C)[C@@H](OCc1ccccc1)[C@H](C)/C=N/O[C@H](C)c2cn(nn2)[C@H](CO)Cc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 P15 compound treatment 0.565 0.586 1.38 -0.333 -0.324 -0.89 0.393 0.428137305699482 0.882019647173705 0.7912 0.4246 3130648 CMLD2_000909 CCc1cc2CN(CC/C(=N/OC[C@@H](C)[C@H](OCc3ccccc3)C(C)C)/C)CCc2nc1CC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 P16 compound treatment -0.185 -0.164 -0.39 -0.187 -0.178 -0.49 0.22 0.255137305699482 0.525616696695578 -0.2016 -0.2473 3130649 CMLD2_000910 C[C@H](O/N=C(\C)/CCN1CCc2nc(c3ccccc3)c(cc2C1)c4ccccc4)c5cn(nn5)[C@H](CO)Cc6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 P17 compound treatment 0.115 0.136 0.32 -0.192 -0.183 -0.5 -0.111 -0.0758626943005181 -0.156287214334825 -0.1958 -0.3176 3011937 CMLD2_000911 CO[C@H](/C=N/O[C@@H](C)c1cn(nn1)[C@H](CO)Cc2ccccc2)[C@H](C)/C=C/CC(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 P18 compound treatment 0.179 0.2 0.47 -0.062 -0.0531 -0.15 0.293 0.328137305699482 0.676006381001377 0.5779 0.6908 3130650 CMLD2_000912 C[C@H](ON=C(C)C)c1cn(nn1)[C@H](CO)Cc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 P19 compound treatment 0.222 0.243 0.57 -0.033 -0.0241 -0.07 -0.031 0.0041373056994819 0.00852339860303651 0.297 0.5157 3011939 CMLD2_000913 CO/N=C/1\[C@H]2O[C@H]2[C@@H](O)[C@H]3[C@@H]1CCn4n3c(=O)n(c5ccccc5)c4=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 P20 compound treatment -0.115 -0.0939 -0.22 -0.133 -0.124 -0.34 0.045 0.0801373056994819 0.165093480894005 -0.229 -0.5223 3131985 CMLD2_000914 COC(=O)C1=C(C)N(Cc2ccccc2)C3=C4[C@H](C(=O)N(C)C4=O)[C@@](O)(C(=O)OC)C(=O)N3[C@@H]1c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 P21 compound treatment -0.056 -0.0349 -0.08 0.333 0.342 0.94 0.48 0.515137305699482 1.06125118874363 1.1078 0.7803 3130651 CMLD2_000915 C[C@@H]1CC[C@@H]2N(C[C@H](COC=C)OC2=O)[C@H]1c3ccc(Br)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 P22 mock treatment 0.111 0.132 0.31 0.382 0.391 1.07 -0.13 -0.0948626943005181 -0.195429734907568 0.6868 0.605 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 P23 mock treatment -0.1 -0.0789 -0.19 0.032 0.0409 0.11 -0.071 -0.0358626943005181 -0.0738819078658945 -0.0848 -0.3701 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2111 P24 mock treatment 0.0 0.0211 0.05 0.226 0.235 0.65 -0.25 -0.214862694300518 -0.442645654314361 0.1458 0.1859 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 A01 compound treatment -0.089 -0.0679 -0.16 0.0 0.00894 0.02 0.029 0.0641373056994819 0.132131358306433 -0.0017 -0.0083 3221174 PK04_130001 COC(=O)c1ccc(cc1)[C@@H]2C[C@H](OCCCCO)OC(=C2)C(=O)N[C@@H]3[C@H](O)Cc4ccccc34 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 A02 compound treatment -0.225 -0.204 -0.48 0.118 0.127 0.35 0.031 0.0661373056994819 0.13625162362988 0.0031 0.0052 3211805 PK04_130002 CO[C@H](CCO)[C@H](OC(=O)Nc1ccc(SC)cc1)c2ccc(OCCO)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 A03 compound treatment -0.105 -0.0839 -0.2 0.176 0.185 0.51 -0.236 -0.200862694300518 -0.413803797050235 -0.0594 -0.0869 3221177 PK04_130003 Cn1c(cc(=O)n1c2ccccc2)[C@@H]3C[C@H](OCCCCO)OC(=C3)C(=O)NCc4ccccc4F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 A04 compound treatment -0.071 -0.0499 -0.12 -0.042 -0.0331 -0.09 -0.178 -0.142862694300518 -0.294316102670285 -0.2901 -0.8802 3080218 PK04_130004 OCCC[C@@H](O)c1ccc(OCCO)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 A05 compound treatment 0.026 0.0471 0.11 -0.3 -0.291 -0.8 -0.02 0.0151373056994819 0.0311848578819925 -0.3797 -0.47 3221180 PK04_130005 OCCCCO[C@H]1C[C@H](C=C(O1)C(=O)Nc2ccc(O)cc2)c3cccs3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 A06 compound treatment 0.115 0.136 0.32 -0.048 -0.0391 -0.11 -0.31 -0.274862694300518 -0.566253614017757 -0.204 -0.3094 3211801 PK04_130006 CSc1ccc(NC(=O)O[C@H](CCCO)c2ccc(OCCO)cc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 A07 compound treatment 0.048 0.0691 0.16 0.1 0.109 0.3 0.345 0.380137305699482 0.783133279410988 0.7188 0.8417 3221183 PK04_130007 OCCCCO[C@H]1C[C@H](C=C(O1)C(=O)Nc2ccccc2O)c3cccs3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 A08 compound treatment -0.4 -0.379 -0.89 -0.37 -0.361 -0.99 -0.262 -0.226862694300518 -0.46736724625504 -1.3572 -0.9604 3080220 PK04_130008 COc1ccc(NC(=O)O[C@@H](CC=C)c2ccc(OCCO)cc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 A09 compound treatment -0.306 -0.285 -0.67 0.3 0.309 0.85 -0.316 -0.280862694300518 -0.578614409988097 -0.2309 -0.1882 3221185 PK04_130009 OCCCCO[C@H]1C[C@H](C=C(O1)C(=O)Nc2ccc(O)cc2)c3coc4ccccc4c3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 A10 compound treatment -0.111 -0.0899 -0.21 0.091 0.0999 0.27 -0.333 -0.297862694300518 -0.613636665237392 -0.3178 -0.451 3080222 PK04_130010 CO[C@H](CCO)[C@H](OC(=O)Nc1ccc(OC)cc1)c2ccc(OCCO)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 A11 compound treatment 0.0 0.0211 0.05 -0.074 -0.0651 -0.18 0.056 0.0911373056994819 0.187754940172961 0.0339 0.1283 3221188 PK04_130011 OCCCCO[C@H]1C[C@H](C=C(O1)C(=O)NCc2ccc(Cl)cc2)c3coc4ccccc4c3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 A12 compound treatment -0.2 -0.179 -0.42 -0.2 -0.191 -0.52 -0.636 -0.600862694300518 -1.23785686173954 -1.2607 -0.8948 3211814 PK04_130012 C[C@H](CCO)[C@@H](O)c1ccc(OCCO)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 A13 mock treatment -0.055 -0.0339 -0.08 -0.176 -0.167 -0.46 -0.148 -0.112862694300518 -0.232512122818587 -0.4453 -0.8552 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 A14 mock treatment 0.268 0.289 0.68 -0.095 -0.0861 -0.24 0.0 0.0351373056994819 0.072387511116458 0.2979 0.4117 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 A15 compound treatment 0.308 0.329 0.77 0.045 0.0539 0.15 0.118 0.153137305699482 0.315483165199804 0.7147 0.8418 3221191 PK04_130013 OCCCCCCNC(=O)C1=C[C@@H](C[C@H](OCCCCO)O1)c2coc3ccccc3c2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 A16 compound treatment 0.594 0.615 1.45 -0.154 -0.145 -0.4 -0.167 -0.131862694300518 -0.271654643391329 0.4485 0.294 3080206 PK04_130014 CSc1ccc(NC(=O)O[C@H](CCCO)c2ccc(O)c(F)c2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 A17 compound treatment 0.758 0.779 1.83 -0.324 -0.315 -0.87 0.0 0.0351373056994819 0.072387511116458 0.6002 0.2959 3221194 PK04_130015 Cn1c(cc(=O)n1c2ccccc2)[C@@H]3C[C@H](OCCCCO)OC(=C3)C(=O)N[C@@H]4[C@H](O)Cc5ccccc45 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 A18 compound treatment -0.391 -0.37 -0.87 -0.026 -0.0171 -0.05 -0.306 -0.270862694300518 -0.558013083370864 -0.8516 -0.823 3211690 PK04_130016 COc1ccc(NC(=O)O[C@H](CCCO)c2ccc(O)c(F)c2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 A19 compound treatment -0.1 -0.0789 -0.19 0.0 0.00894 0.02 0.125 0.160137305699482 0.329904093831867 0.0975 0.2571 3221197 PK04_130017 OCCCCO[C@H]1C[C@H](C=C(O1)C(=O)NCc2ccccc2F)c3coc4ccccc4c3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 A20 compound treatment -0.158 -0.137 -0.32 -0.174 -0.165 -0.45 -0.12 -0.0848626943005181 -0.174828408290335 -0.5487 -0.9411 3189020 PK04_130018 C[C@@H](C=C)[C@H](O)c1ccc(OCCO)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 A21 compound treatment 0.037 0.0581 0.14 -0.042 -0.0331 -0.09 -0.128 -0.0928626943005181 -0.191309469584121 -0.084 -0.3331 2019329 PK04_130019 COC(=O)c1ccc(cc1)[C@@H]2C[C@H](OCCCCO)OC(=C2)C(=O)N3CCCCCCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 A22 compound treatment 0.063 0.0841 0.2 -0.08 -0.0711 -0.2 -0.071 -0.0358626943005181 -0.0738819078658945 -0.0411 -0.143 3080190 PK04_130020 CO[C@@H](CCO)[C@@H](OC(=O)Nc1ccc(SC)cc1)c2ccc(OC)c(O)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 A23 compound treatment 0.357 0.378 0.89 -0.043 -0.0341 -0.09 0.143 0.178137305699482 0.366986481742886 0.6714 0.6945 3221200 PK04_130021 OCCCCO[C@H]1C[C@H](C=C(O1)C(=O)N2CCCCCCC2)c3cccs3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 A24 compound treatment -0.133 -0.112 -0.26 0.1 0.109 0.3 -0.211 -0.175862694300518 -0.362300480507153 -0.1883 -0.3496 3211695 PK04_130022 CO[C@@H](CCO)[C@@H](O)c1ccc(O)c(F)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 B01 compound treatment 0.037 0.0581 0.14 -0.067 -0.0581 -0.16 0.059 0.0941373056994819 0.193935338158131 0.0988 0.3456 3176327 PK04_130023 CN(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 B02 compound treatment -0.143 -0.122 -0.29 0.0 0.00894 0.02 -0.103 -0.0678626943005181 -0.139806153041039 -0.2321 -0.7254 3221203 PK04_130024 C[C@@H]1[C@H]([C@H](CC(=O)N2Cc3ccccc3C[C@H]2CO)O[C@@]14C(=O)N(c5ccccc54)c6ccccc6)[Si](C)(C)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 B03 compound treatment -0.122 -0.101 -0.24 0.118 0.127 0.35 0.56 0.595137305699482 1.22606180168149 0.7722 0.5956 3052745 PK04_130025 NCCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCc4ccc(F)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 B04 compound treatment -0.136 -0.115 -0.27 0.105 0.114 0.31 -0.149 -0.113862694300518 -0.23457225548031 -0.1107 -0.2328 3221205 PK04_130026 C[C@H]1[C@@H]([C@@H](CC(=O)N(CCO)Cc2ccccc2)O[C@]13C(=O)N(c4ccccc43)c5ccccc5)[Si](C)(C)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 B05 compound treatment -0.238 -0.217 -0.51 0.263 0.272 0.75 -0.161 -0.125862694300518 -0.259293847420989 -0.0129 -0.0137 3176512 PK04_130027 CC(C)C[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccccc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 B06 compound treatment -0.341 -0.32 -0.75 0.174 0.183 0.5 -0.257 -0.221862694300518 -0.457066582946424 -0.4081 -0.4026 3221207 PK04_130028 C[C@@H]1[C@H]([C@H](CCO)O[C@@]12C(=O)N(C)c3ccccc32)[Si](C)(C)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 B07 compound treatment -0.418 -0.397 -0.93 -0.19 -0.181 -0.5 -0.227 -0.191862694300518 -0.395262603094725 -1.0545 -0.9337 3176123 PK04_130029 OCCOc1cccc(c1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@H](Cc4ccccc4)NC3=O)C(=O)OCCOc5ccc(cc5)[C@H]6N7[C@@H]([C@@H](C(=O)OCC=C)[C@]68C(=O)Nc9ccccc98)C(=O)O[C@@H]([C@@H]7c%10ccccc%10)c%11ccccc%11 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 B08 compound treatment 0.0 0.0211 0.05 -0.136 -0.127 -0.35 -0.369 -0.333862694300518 -0.68780144105943 -0.57 -0.7374 3221209 PK04_130030 C[C@H]1[C@@H]([C@@H](CC(=O)N2CCC[C@H]2CO)O[C@]13C(=O)N(C)c4c3cc(C)cc4Br)[Si](C)(C)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 B09 compound treatment -0.062 -0.0409 -0.1 0.042 0.0509 0.14 -0.077 -0.0418626943005181 -0.0862427038362341 -0.0245 -0.1286 3052645 PK04_130031 CN(C)CCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)CNC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 B10 compound treatment 0.0 0.0211 0.05 0.0 0.00894 0.02 1.16 1.19513730569948 2.28703065018078 1.3633 0.5959 3221211 PK04_130032 C[C@@H]1[C@H]([C@H](CCn2cc(nn2)[C@H](O)c3ccccc3)O[C@@]14C(=O)N(C)c5ccccc54)[Si](C)(C)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 B11 compound treatment -0.062 -0.0409 -0.1 0.0 0.00894 0.02 -0.24 -0.204862694300518 -0.422044327697128 -0.285 -0.6574 3052831 PK04_130033 CN(C)CCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)[C@@H]4CCCN4C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 B12 compound treatment 0.056 0.0771 0.18 -0.036 -0.0271 -0.07 0.45 0.485137305699482 0.999447208891932 0.6388 0.6272 3221213 PK04_130034 C[C@H]1[C@@H]([C@@H](CC(=O)N2Cc3ccccc3C[C@H]2CO)O[C@]14C(=O)N(c5ccccc54)c6ccccc6)[Si](C)(C)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 B13 mock treatment -0.13 -0.109 -0.26 -0.6 -0.591 -1.62 -0.517 -0.481862694300518 -0.992701074994475 -1.6587 -0.8636 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 B14 mock treatment 0.03 0.0511 0.12 0.176 0.185 0.51 -0.119 -0.0838626943005181 -0.172768275628612 0.2631 0.4783 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 B15 compound treatment 0.24 0.261 0.61 -0.111 -0.102 -0.28 -0.184 -0.148862694300518 -0.306676898640624 0.0157 0.0211 3176778 PK04_130035 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)NCc4ccc(F)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 B16 compound treatment 0.038 0.0591 0.14 0.0 0.00894 0.02 0.078 0.113137305699482 0.233077858730873 0.229 0.8405 3221214 PK04_130036 C[C@@H]1[C@H]([C@H](CCO)O[C@@]12C(=O)N(CC=C)c3ccccc32)[Si](C)(C)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 B17 compound treatment 0.273 0.294 0.69 0.0 0.00894 0.02 1.0 1.03513730569948 2.13252017283973 1.6449 0.7336 3176195 PK04_130037 OCCOc1cccc(c1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)NCc5ccc(F)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 B18 compound treatment -0.475 -0.454 -1.07 0.15 0.159 0.44 0.296 0.331137305699482 0.682186778986547 0.0295 0.022 3221216 PK04_130038 C[C@H]1[C@@H]([C@@H](CCn2cc(CCO)nn2)O[C@]13C(=O)N(CC=C)c4ccccc43)[Si](C)(C)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 B19 compound treatment 0.065 0.0861 0.2 0.0 0.00894 0.02 0.0 0.0351373056994819 0.072387511116458 0.1729 0.7987 3052584 PK04_130039 CN(C)CCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)[C@H](Cc4ccccc4)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 B20 compound treatment 0.143 0.164 0.39 0.308 0.317 0.87 -0.122 -0.0868626943005181 -0.178948673613781 0.6224 0.6421 3221218 PK04_130040 C[C@@H]1[C@H]([C@H](CC(=O)N2CCC[C@H]2CO)O[C@@]13C(=O)N(C)c4ccccc43)[Si](C)(C)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 B21 compound treatment 0.067 0.0881 0.21 -0.083 -0.0741 -0.2 0.0 0.0351373056994819 0.072387511116458 0.044 0.1469 3176736 PK04_130041 CN(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccccc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 B22 compound treatment -0.053 -0.0319 -0.08 0.0 0.00894 0.02 0.0 0.0351373056994819 0.072387511116458 0.0127 0.1184 3221220 PK04_130042 C[C@H]1[C@@H]([C@@H](CCO)O[C@]12C(=O)N(C)c3c2cc(C)cc3Br)[Si](C)(C)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 B23 compound treatment -0.278 -0.257 -0.6 -0.042 -0.0331 -0.09 -0.32 -0.284862694300518 -0.58685494063499 -0.7402 -0.8736 3052927 PK04_130043 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccccc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 B24 compound treatment 0.158 0.179 0.42 0.08 0.0889 0.24 0.048 0.0831373056994819 0.171273878879175 0.4833 0.9359 3221222 PK04_130044 C[C@H]1[C@@H]([C@@H](CCn2cc(CCO)nn2)O[C@]13C(=O)N(c4ccccc43)c5ccccc5)[Si](C)(C)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 C01 compound treatment -0.091 -0.0699 -0.16 0.053 0.0619 0.17 -0.021 0.0141373056994819 0.0291247252202693 0.0202 0.0846 3221224 PK04_130045 COC(=O)c1ccc(cc1)[C@@H]2C[C@H](OCCCCO)OC(=C2)C(=O)NCc3ccc(Cl)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 C02 compound treatment -0.174 -0.153 -0.36 0.067 0.0759 0.21 -0.2 -0.164862694300518 -0.339639021228197 -0.2833 -0.5276 3211914 PK04_130046 COc1ccc(NC(=O)O[C@H]([C@H](C)CCO)c2ccc(O)c3ccccc23)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 C03 compound treatment 0.087 0.108 0.25 -0.056 -0.0471 -0.13 0.043 0.0781373056994819 0.160973215570559 0.1651 0.5041 3221227 PK04_130047 OCCCCO[C@H]1C[C@H](C=C(O1)C(=O)N2CCOCCOCCOCCOCC2)c3cccs3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 C04 compound treatment -0.531 -0.51 -1.2 0.313 0.322 0.88 -0.077 -0.0418626943005181 -0.0862427038362341 -0.2316 -0.1551 3211809 PK04_130048 CSc1ccc(NC(=O)O[C@@H]([C@H](C)CCO)c2ccc(OCCO)cc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 C05 compound treatment 0.357 0.378 0.89 -0.067 -0.0581 -0.16 -0.315 -0.279862694300518 -0.576554277326374 0.0886 0.0826 2019446 PK04_130049 COC(CN(C)C(=O)C1=C[C@@H](C[C@H](OCCCCO)O1)c2coc3ccccc3c2=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 C06 compound treatment -0.786 -0.765 -1.8 -0.929 -0.92 -2.53 -1.0 -0.964862694300518 -1.98774515060682 -3.6461 -0.9894 3069417 PK04_130050 C[C@H](C=C)[C@H](O)c1ccc(OCCO)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 C07 compound treatment 0.133 0.154 0.36 -0.1 -0.0911 -0.25 0.25 0.285137305699482 0.587420676547277 0.404 0.5503 3221230 PK04_130051 COC(=O)c1ccc(cc1)[C@@H]2C[C@H](OCCCCO)OC(=C2)C(=O)Nc3ccc(O)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 C08 compound treatment 0.133 0.154 0.36 -0.179 -0.17 -0.47 0.059 0.0941373056994819 0.193935338158131 0.0515 0.0828 3080227 PK04_130052 CSc1ccc(NC(=O)O[C@H]([C@H](C)CCO)c2ccc(OCCO)cc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 C09 compound treatment 0.059 0.0801 0.19 0.107 0.116 0.32 0.0 0.0351373056994819 0.072387511116458 0.3345 0.887 3221232 PK04_130053 OCCCCO[C@H]1C[C@H](C=C(O1)C(=O)O)c2cccs2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 C10 compound treatment -0.25 -0.229 -0.54 -0.143 -0.134 -0.37 -0.167 -0.131862694300518 -0.271654643391329 -0.6804 -0.9628 3080226 PK04_130054 COc1ccc(NC(=O)O[C@@H]([C@@H](C)CCO)c2ccc(OCCO)cc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 C11 mock treatment 0.125 0.146 0.34 0.167 0.176 0.48 0.2 0.235137305699482 0.484414043461113 0.7573 0.9888 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 C12 mock treatment 0.111 0.132 0.31 0.387 0.396 1.09 0.5 0.535137305699482 1.1024538419781 1.4441 0.9141 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 C13 compound treatment 0.125 0.146 0.34 -0.182 -0.173 -0.48 -0.252 -0.216862694300518 -0.446765919637807 -0.334 -0.4529 3221235 PK04_130055 Cn1c(cc(=O)n1c2ccccc2)[C@@H]3C[C@H](OCCCCO)OC(=C3)C(=O)NCCCCCCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 C14 compound treatment -0.1 -0.0789 -0.19 -0.235 -0.226 -0.62 0.087 0.122137305699482 0.251619052686383 -0.3205 -0.4609 3080272 PK04_130056 OCCC[C@H](O)c1ccc(O)c2ccccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 C15 mock treatment 0.238 0.259 0.61 -0.105 -0.0961 -0.26 0.182 0.217137305699482 0.447331655550094 0.4578 0.5717 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 C16 mock treatment -0.115 -0.0939 -0.22 6.441 6.45 5.08 -0.071 -0.0358626943005181 -0.0738819078658945 2.7623 0.5433 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 C17 compound treatment 0.115 0.136 0.32 -0.174 -0.165 -0.45 -0.204 -0.168862694300518 -0.34787955187509 -0.2778 -0.424 3221238 PK04_130057 Cn1c(cc(=O)n1c2ccccc2)[C@@H]3C[C@H](OCCCCO)OC(=C3)C(=O)Nc4ccc(O)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 C18 compound treatment -0.375 -0.354 -0.83 -0.037 -0.0281 -0.08 -0.333 -0.297862694300518 -0.613636665237392 -0.8794 -0.848 3080228 PK04_130058 OCCC[C@@H](O)c1ccc(O)c2ccccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 C19 compound treatment -0.333 -0.312 -0.73 -0.407 -0.398 -1.09 -0.433 -0.397862694300518 -0.81964993140972 -1.5283 -0.9852 2019457 PK04_130059 Nc1ccccc1NC(=O)C2=C[C@@H](C[C@H](OCCCCO)O2)c3coc4ccccc4c3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 C20 compound treatment 0.267 0.288 0.68 -0.233 -0.224 -0.62 0.118 0.153137305699482 0.315483165199804 0.218 0.2251 3080205 PK04_130060 OCCC[C@@H](O)c1ccc(O)c(F)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 C21 compound treatment 0.0 0.0211 0.05 -0.067 -0.0581 -0.16 0.053 0.0881373056994819 0.181574542187792 0.0414 0.1678 3221241 PK04_130061 OCCCCO[C@H]1C[C@H](C=C(O1)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)c4cccs4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 C22 compound treatment 0.063 0.0841 0.2 0.208 0.217 0.6 -0.105 -0.0698626943005181 -0.143926418364486 0.3753 0.5824 3211908 PK04_130062 COc1ccc(NC(=O)O[C@@H]([C@H](C)CCO)c2ccc(O)c3ccccc23)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 C23 compound treatment 0.4 0.421 0.99 0.346 0.355 0.98 0.045 0.0801373056994819 0.165093480894005 1.2304 0.8789 2019323 PK04_130063 COC(=O)c1ccc(cc1)[C@@H]2C[C@H](OCCCCO)OC(=C2)C(=O)Nc3ccccc3O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 C24 compound treatment 0.056 0.0771 0.18 0.04 0.0489 0.13 0.2 0.235137305699482 0.484414043461113 0.4621 0.8645 3211812 PK04_130064 C[C@@H](CCO)[C@H](O)c1ccc(OCCO)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 D01 compound treatment 0.238 0.259 0.61 -0.35 -0.341 -0.94 -0.167 -0.131862694300518 -0.271654643391329 -0.346 -0.3007 3175965 PK04_130065 CC(=O)NCCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 D02 compound treatment -0.174 -0.153 -0.36 -0.034 -0.0251 -0.07 -0.038 -0.0028626943005181 -0.00589753002902641 -0.2508 -0.6848 3221243 PK04_130066 COc1cc2c3N(C(=O)[C@@]42O[C@H](CCO)[C@H]([C@@H]4C)[Si](C)(C)F)C(C)(C)C=C(C)c3c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 D03 compound treatment 0.13 0.151 0.36 -0.412 -0.403 -1.11 0.071 0.106137305699482 0.21865693009881 -0.3079 -0.2602 3176379 PK04_130067 NCCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 D04 compound treatment 0.154 0.175 0.41 0.321 0.33 0.91 -0.2 -0.164862694300518 -0.339639021228197 0.5652 0.5372 3221245 PK04_130068 C[C@H]1[C@@H]([C@@H](CCO)O[C@]12C(=O)N(C)c3ccccc32)[Si](C)(C)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 D05 compound treatment -0.033 -0.0119 -0.03 -0.227 -0.218 -0.6 0.026 0.0611373056994819 0.125950960321263 -0.2893 -0.4721 3052839 PK04_130069 Oc1ccc(cc1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)OCCOc5ccc(cc5)[C@H]6N7[C@@H]([C@@H](C(=O)OCC=C)[C@]68C(=O)Nc9ccccc98)C(=O)O[C@@H]([C@@H]7c%10ccccc%10)c%11ccccc%11 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 D06 compound treatment 0.917 0.938 2.21 0.25 0.259 0.71 0.172 0.207137305699482 0.426730328932861 1.9313 0.8192 3221246 PK04_130070 C[C@@H]1[C@H]([C@H](CC(=O)N2Cc3ccccc3C[C@H]2CO)O[C@@]14C(=O)N(C)c5c4cc(C)cc5Br)[Si](C)(C)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 D07 compound treatment 0.2 0.221 0.52 0.1 0.109 0.3 0.03 0.0651373056994819 0.134191490968156 0.5506 0.8954 3176048 PK04_130071 CC(C)C[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccccc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 D08 compound treatment 0.13 0.151 0.36 0.071 0.0799 0.22 0.0 0.0351373056994819 0.072387511116458 0.3739 0.8815 3221248 PK04_130072 C[C@@H]1[C@H]([C@H](CC(=O)N2CCC[C@H]2CO)O[C@@]13C(=O)N(c4ccccc43)c5ccccc5)[Si](C)(C)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 D09 compound treatment 0.263 0.284 0.67 -0.241 -0.232 -0.64 -0.25 -0.214862694300518 -0.442645654314361 -0.2378 -0.2322 3175970 PK04_130073 CC(C)C[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCN(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 D10 compound treatment -0.29 -0.269 -0.63 0.061 0.0699 0.19 0.231 0.266137305699482 0.548278155974534 0.0623 0.0726 3221250 PK04_130074 C[C@H]1[C@@H]([C@@H](CC(=O)N2CCC[C@H]2CO)O[C@]13C(=O)N(c4ccccc43)c5ccccc5)[Si](C)(C)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 D11 mock treatment -0.722 -0.701 -1.65 -0.343 -0.334 -0.92 -0.926 -0.890862694300518 -1.83529533363929 -2.5415 -0.9655 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 D12 mock treatment 0.167 0.188 0.44 0.121 0.13 0.36 -0.161 -0.125862694300518 -0.259293847420989 0.3119 0.4991 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 D13 compound treatment 0.045 0.0661 0.16 -0.45 -0.441 -1.21 -0.038 -0.0028626943005181 -0.00589753002902641 -0.6133 -0.5019 3176675 PK04_130075 Oc1ccc(cc1)[C@@H]2[C@@H](C[C@H]3N2C(=O)CNC3=O)C(=O)NCc4ccc(F)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 D14 compound treatment -0.276 -0.255 -0.6 -0.345 -0.336 -0.92 0.481 0.516137305699482 1.06331132140535 -0.2654 -0.1734 3221251 PK04_130076 C[C@@H]1[C@H]([C@H](CC(=O)N2Cc3ccccc3C[C@H]2CO)O[C@@]14C(=O)N(C)c5ccccc54)[Si](C)(C)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 D15 mock treatment -0.957 -0.936 -2.2 -1.147 -1.14 -3.13 -1.0 -0.964862694300518 -1.98774515060682 -4.2242 -0.9801 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 D16 mock treatment -0.182 -0.161 -0.38 0.414 0.423 1.16 -0.056 -0.0208626943005181 -0.0429799179400454 0.4276 0.3497 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 D17 compound treatment -0.103 -0.0819 -0.19 0.081 0.0899 0.25 -0.238 -0.202862694300518 -0.417924062373681 -0.2098 -0.4017 3052531 PK04_130077 CC(=O)NCCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCc4ccc(F)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 D18 compound treatment 0.375 0.396 0.93 0.361 0.37 1.02 -0.256 -0.220862694300518 -0.4550064502847 0.8622 0.5937 3221253 PK04_130078 C[C@H]1[C@@H]([C@@H](CCn2cc(CCO)nn2)O[C@]13C(=O)N(C)c4ccccc43)[Si](C)(C)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 D19 compound treatment -0.115 -0.0939 -0.22 0.033 0.0419 0.12 0.136 0.171137305699482 0.352565553110823 0.1426 0.3303 3052793 PK04_130079 CN(C)CCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)[C@H](Cc4ccccc4)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 D20 compound treatment 0.043 0.0641 0.15 0.0 0.00894 0.02 -0.179 -0.143862694300518 -0.296376235332008 -0.0698 -0.2094 3221255 PK04_130080 C[C@H]1[C@@H]([C@@H](CCn2cc(nn2)[C@H](O)c3ccccc3)O[C@]14C(=O)N(C)c5ccccc54)[Si](C)(C)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 D21 compound treatment -0.019 0.00212 0.0 -0.167 -0.158 -0.43 0.125 0.160137305699482 0.329904093831867 -0.0574 -0.1052 3052828 PK04_130081 Oc1ccc(cc1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@H](Cc4ccccc4)NC3=O)C(=O)OCCOc5ccc(cc5)[C@H]6N7[C@@H]([C@@H](C(=O)OCC=C)[C@]68C(=O)Nc9ccccc98)C(=O)O[C@@H]([C@@H]7c%10ccccc%10)c%11ccccc%11 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 D22 compound treatment -0.234 -0.213 -0.5 0.364 0.373 1.02 0.375 0.410137305699482 0.844937259262686 0.7903 0.5568 3221256 PK04_130082 C[C@@H]1[C@H]([C@H](CCn2cc(CCO)nn2)O[C@@]13C(=O)N(c4ccccc43)c5ccccc5)[Si](C)(C)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 D23 compound treatment -0.111 -0.0899 -0.21 0.0 0.00894 0.02 0.536 0.571137305699482 1.17661861780013 0.5714 0.4779 3052592 PK04_130083 OCCOc1cccc(c1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@H](Cc4ccccc4)NC3=O)C(=O)OCCOc5ccc(cc5)[C@H]6N7[C@@H]([C@@H](C(=O)OCC=C)[C@]68C(=O)Nc9ccccc98)C(=O)O[C@@H]([C@@H]7c%10ccccc%10)c%11ccccc%11 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 D24 compound treatment 0.333 0.354 0.83 -0.033 -0.0241 -0.07 0.154 0.189137305699482 0.389647941021842 0.6678 0.7242 3221257 PK04_130084 C[C@@H]1[C@H]([C@H](CCO)O[C@@]12C(=O)N(C)c3c2cc(C)cc3Br)[Si](C)(C)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 E01 mock treatment 0.55 0.571 1.34 -0.059 -0.0501 -0.14 0.0 0.0351373056994819 0.072387511116458 0.7381 0.5457 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 E02 mock treatment 0.0 0.0211 0.05 -0.182 -0.173 -0.48 -0.15 -0.114862694300518 -0.236632388142033 -0.3825 -0.717 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 E03 compound treatment 0.391 0.412 0.97 0.0 0.00894 0.02 -0.224 -0.188862694300518 -0.389082205109555 0.3493 0.3343 2019322 PK04_130085 COC(=O)c1ccc(cc1)[C@@H]2C[C@H](OCCCCO)OC(=C2)C(=O)Nc3ccccc3N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 E04 compound treatment 0.0 0.0211 0.05 0.333 0.342 0.94 -0.069 -0.0338626943005181 -0.0697616425424479 0.5309 0.5627 3080210 PK04_130086 CO[C@@H](CCO)[C@@H](OC(=O)Nc1ccc(OC)cc1)c2ccc(O)c(F)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 E05 compound treatment -0.167 -0.146 -0.34 -0.22 -0.211 -0.58 0.016 0.0511373056994819 0.10534963370403 -0.4721 -0.6922 3221259 PK04_130087 OCCCCCCNC(=O)C1=C[C@@H](C[C@H](OCCCCO)O1)c2cccs2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 E06 compound treatment -0.045 -0.0239 -0.06 0.282 0.291 0.8 -0.054 -0.0188626943005181 -0.0388596526165988 0.4067 0.5069 3211802 PK04_130088 OCCC[C@H](O)c1ccc(OCCO)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 E07 compound treatment -0.095 -0.0739 -0.17 -0.35 -0.341 -0.94 0.344 0.379137305699482 0.781073146749264 -0.1904 -0.1546 3221261 PK04_130089 Cn1c(cc(=O)n1c2ccccc2)[C@@H]3C[C@H](OCCCCO)OC(=C3)C(=O)NCc4ccc(Cl)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 E08 compound treatment 0.2 0.221 0.52 0.2 0.209 0.57 1.091 1.12613730569948 2.22306036629406 1.9153 0.8136 3080219 PK04_130090 COc1ccc(NC(=O)O[C@H](CCCO)c2ccc(OCCO)cc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 E09 mock treatment -0.136 -0.115 -0.27 -0.087 -0.0781 -0.21 -0.14 -0.104862694300518 -0.2160310615248 -0.4046 -0.9939 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 E10 mock treatment -0.118 -0.0969 -0.23 0.115 0.124 0.34 -0.111 -0.0758626943005181 -0.156287214334825 -0.0252 -0.0574 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 E11 compound treatment 0.0 0.0211 0.05 -0.139 -0.13 -0.36 -0.233 -0.197862694300518 -0.407623399065065 -0.413 -0.7587 3221264 PK04_130091 COC(CN(C)C(=O)C1=C[C@@H](C[C@H](OCCCCO)O1)c2cc(=O)n(c3ccccc3)n2C)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 E12 compound treatment -0.059 -0.0379 -0.09 -0.182 -0.173 -0.48 -0.222 -0.186862694300518 -0.384961939786109 -0.5482 -0.8868 3069920 PK04_130092 O[C@@H](CC=C)c1ccc(O)c(F)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 E13 compound treatment 0.159 0.18 0.42 -0.222 -0.213 -0.59 -0.111 -0.0758626943005181 -0.156287214334825 -0.1836 -0.2483 3221266 PK04_130093 Cn1c(cc(=O)n1c2ccccc2)[C@@H]3C[C@H](OCCCCO)OC(=C3)C(=O)Nc4ccccc4N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 E14 compound treatment -0.526 -0.505 -1.19 0.167 0.176 0.48 -0.136 -0.100862694300518 -0.207790530877907 -0.5266 -0.4054 3211678 PK04_130094 CO[C@H](CCO)[C@H](OC(=O)Nc1ccc(OC)cc1)c2ccc(OC)c(O)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 E15 compound treatment 0.034 0.0551 0.13 -0.067 -0.0581 -0.16 -0.378 -0.342862694300518 -0.70634263501494 -0.425 -0.5778 3221269 PK04_130095 Cn1c(cc(=O)n1c2ccccc2)[C@@H]3C[C@H](OCCCCO)OC(=C3)C(=O)N4CCOCCOCCOCCOCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 E16 compound treatment 0.222 0.243 0.57 -0.143 -0.134 -0.37 -0.212 -0.176862694300518 -0.364360613168876 -0.0928 -0.1203 3211906 PK04_130096 CSc1ccc(NC(=O)O[C@@H]([C@H](C)C=C)c2ccc(O)c3ccccc23)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 E17 mock treatment 0.061 0.0821 0.19 0.037 0.0459 0.13 0.014 0.0491373056994819 0.101229368380584 0.2429 0.9638 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 E18 mock treatment 0.105 0.126 0.3 0.688 0.697 1.92 0.432 0.467137305699482 0.962364820980913 1.8325 0.847 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 E19 compound treatment -0.121 -0.0999 -0.23 -0.095 -0.0861 -0.24 0.028 0.0631373056994819 0.13007122564471 -0.1971 -0.5508 2019458 PK04_130097 OCCCCO[C@H]1C[C@H](C=C(O1)C(=O)Nc2ccccc2O)c3coc4ccccc4c3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 E20 compound treatment 1.087 1.11 2.5 -0.1 -0.0911 -0.25 -0.212 -0.176862694300518 -0.364360613168876 1.09 0.4289 3211804 PK04_130098 COc1ccc(NC(=O)O[C@@H](CCCO)c2ccc(OCCO)cc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 E21 compound treatment 0.263 0.284 0.67 -0.091 -0.0821 -0.23 -0.127 -0.0918626943005181 -0.189249336922398 0.1464 0.2005 3221271 PK04_130099 OCCCCO[C@H]1C[C@H](C=C(O1)C(=O)NCc2ccccc2F)c3cccs3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 E22 compound treatment -0.158 -0.137 -0.32 0.043 0.0519 0.14 -0.182 -0.146862694300518 -0.302556633317178 -0.2782 -0.5991 3211680 PK04_130100 CO[C@@H](CCO)[C@@H](OC(=O)Nc1ccc(OC)cc1)c2ccc(OC)c(O)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 E23 compound treatment 0.071 0.0921 0.22 -0.093 -0.0841 -0.23 -0.071 -0.0358626943005181 -0.0738819078658945 -0.0509 -0.1565 2019464 PK04_130101 OCCCCO[C@H]1C[C@H](C=C(O1)C(=O)N2CCCCCCC2)c3coc4ccccc4c3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 E24 compound treatment -0.158 -0.137 -0.32 -0.1 -0.0911 -0.25 -0.167 -0.131862694300518 -0.271654643391329 -0.4872 -0.9943 3211909 PK04_130102 CSc1ccc(NC(=O)O[C@H]([C@@H](C)CCO)c2ccc(O)c3ccccc23)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 F01 mock treatment -0.255 -0.234 -0.55 -0.312 -0.303 -0.83 0.257 0.292137305699482 0.60184160517934 -0.451 -0.3869 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 F02 mock treatment -0.152 -0.131 -0.31 0.048 0.0569 0.16 -0.1 -0.0648626943005181 -0.133625755055869 -0.1646 -0.4444 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 F03 compound treatment 1.083 1.1 2.5 0.0 0.00894 0.02 -0.548 -0.512862694300518 -1.0565651875079 0.8464 0.3121 3176785 PK04_130103 NCCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 F04 compound treatment -0.296 -0.275 -0.65 0.059 0.0679 0.19 0.072 0.107137305699482 0.220717062760534 -0.1381 -0.195 3221273 PK04_130104 C[C@H]1[C@@H]([C@@H](CC(=O)N2Cc3ccccc3C[C@H]2CO)O[C@]14C(=O)N(C)c5c4cc(C)cc5Br)[Si](C)(C)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 F05 compound treatment -0.2 -0.179 -0.42 0.333 0.342 0.94 -0.114 -0.0788626943005181 -0.162467612319995 0.2057 0.1974 3176500 PK04_130105 CC(=O)NCCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccccc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 F06 compound treatment 0.079 0.1 0.24 0.182 0.191 0.52 -0.016 0.0191373056994819 0.0394253885288856 0.4617 0.8009 3221274 PK04_130106 C[C@@H]1[C@H]([C@H](CCn2cc(CCO)nn2)O[C@@]13C(=O)N(CC=C)c4ccccc43)[Si](C)(C)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 F07 compound treatment -0.077 -0.0559 -0.13 0.143 0.152 0.42 0.208 0.243137305699482 0.500895104754899 0.4543 0.683 3052886 PK04_130107 CN(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccccc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 F08 compound treatment 0.286 0.307 0.72 0.19 0.199 0.55 -0.237 -0.201862694300518 -0.415863929711958 0.4926 0.4942 3221275 PK04_130108 C[C@@H]1[C@H]([C@H](CCO)O[C@@]12C(=O)N(c3ccccc32)c4ccccc4)[Si](C)(C)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 F09 mock treatment -0.31 -0.289 -0.68 -0.538 -0.529 -1.45 -0.613 -0.577862694300518 -1.19047381051991 -1.919 -0.9604 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 F10 mock treatment 0.0 0.0211 0.05 0.19 0.199 0.55 -0.345 -0.309862694300518 -0.638358257178072 -0.0243 -0.0288 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 F11 compound treatment -0.059 -0.0379 -0.09 0.091 0.0999 0.27 0.0 0.0351373056994819 0.072387511116458 0.1489 0.5002 3052654 PK04_130109 CN(C)CCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)[C@H](CCCCN(C)C)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 F12 compound treatment 0.278 0.299 0.7 0.182 0.191 0.52 -0.125 -0.0898626943005181 -0.185129071598951 0.6023 0.6714 3221277 PK04_130110 C[C@H]1[C@@H]([C@@H](CC(=O)N(CCO)Cc2ccccc2)O[C@]13C(=O)N(C)c4ccccc43)[Si](C)(C)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 F13 compound treatment -0.286 -0.265 -0.62 -0.125 -0.116 -0.32 -0.071 -0.0358626943005181 -0.0738819078658945 -0.5865 -0.8333 3052647 PK04_130111 OCCOc1cccc(c1)[C@@H]2[C@@H](C[C@H]3N2C(=O)CNC3=O)C(=O)NCc4ccc(F)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 F14 compound treatment 0.095 0.116 0.27 0.125 0.134 0.37 -0.122 -0.0868626943005181 -0.178948673613781 0.2669 0.5424 3221279 PK04_130112 C[C@H]1[C@@H]([C@@H](CC(=O)N2Cc3ccccc3C[C@H]2CO)O[C@]14C(=O)N(C)c5ccccc54)[Si](C)(C)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 F15 compound treatment -0.143 -0.122 -0.29 -0.118 -0.109 -0.3 0.276 0.311137305699482 0.640984125752082 0.0315 0.0413 3176113 PK04_130113 OCCOc1cccc(c1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@H](Cc4ccccc4)NC3=O)C(=O)NCc5ccc(F)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 F16 compound treatment -0.219 -0.198 -0.47 0.087 0.0959 0.26 0.067 0.102137305699482 0.210416399451917 0.0049 0.0086 3221280 PK04_130114 C[C@H]1[C@@H]([C@@H](CCn2cc(nn2)[C@H](O)c3ccccc3)O[C@]14C(=O)N(CC=C)c5ccccc54)[Si](C)(C)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 F17 mock treatment -0.773 -0.752 -1.77 -0.381 -0.372 -1.02 -0.471 -0.435862694300518 -0.897934972555204 -2.1299 -0.9544 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 F18 mock treatment -0.055 -0.0339 -0.08 0.333 0.342 0.94 -0.375 -0.339862694300518 -0.70016223702977 0.0922 0.0785 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 F19 compound treatment 0.308 0.329 0.77 -0.167 -0.158 -0.43 -0.087 -0.0518626943005181 -0.106844030453467 0.1346 0.1505 3052888 PK04_130115 CN(C)CCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)[C@H](CCCC[N+](C)(C)C)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 F20 compound treatment 0.067 0.0881 0.21 -0.04 -0.0311 -0.09 -0.036 -8.62694300518101E-4 -0.00177726470557985 0.0694 0.3095 3221282 PK04_130116 C[C@H]1[C@@H]([C@@H](CCO)O[C@]12C(=O)N(c3ccccc32)c4ccccc4)[Si](C)(C)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 F21 compound treatment 0.2 0.221 0.52 0.036 0.0449 0.12 -0.263 -0.227862694300518 -0.469427378916763 0.1006 0.1414 3176499 PK04_130117 CC(=O)NCCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccccc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 F22 compound treatment 0.0 0.0211 0.05 -0.12 -0.111 -0.31 -0.05 -0.0148626943005181 -0.0306191219697057 -0.1652 -0.5317 3221283 PK04_130118 C[C@@H]1[C@H]([C@H](CC(=O)N(CCO)Cc2ccccc2)O[C@@]13C(=O)N(C)c4ccccc43)[Si](C)(C)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 F23 compound treatment 0.188 0.209 0.49 0.048 0.0569 0.16 -0.077 -0.0418626943005181 -0.0862427038362341 0.3246 0.6201 3175968 PK04_130119 CC(=O)NCCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccccc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 F24 compound treatment -0.062 -0.0409 -0.1 0.043 0.0519 0.14 -0.15 -0.114862694300518 -0.236632388142033 -0.1097 -0.3751 3221284 PK04_130120 C[C@@H]1[C@H]([C@H](CC(=O)N2CCC[C@H]2CO)O[C@@]13C(=O)N(C)c4c3cc(C)cc4Br)[Si](C)(C)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 G01 compound treatment -0.1 -0.0789 -0.19 0.211 0.22 0.6 0.143 0.178137305699482 0.366986481742886 0.4537 0.6206 2019328 PK04_130121 COC(=O)c1ccc(cc1)[C@@H]2C[C@H](OCCCCO)OC(=C2)C(=O)N3CCOCCOCCOCCOCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 G02 compound treatment 0.524 0.545 1.28 0.0 0.00894 0.02 -0.28 -0.244862694300518 -0.504449634166059 0.4633 0.3362 3211907 PK04_130122 COc1ccc(NC(=O)O[C@@H]([C@H](C)C=C)c2ccc(O)c3ccccc23)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 G03 mock treatment 0.091 0.112 0.26 0.0 0.00894 0.02 0.12 0.155137305699482 0.319603430523251 0.351 0.8455 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 G04 mock treatment 0.091 0.112 0.26 0.071 0.0799 0.22 -0.2 -0.164862694300518 -0.339639021228197 0.083 0.1719 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 G05 compound treatment 0.033 0.0541 0.13 0.385 0.394 1.08 -0.09 -0.0548626943005181 -0.113024428438637 0.6332 0.5779 3221285 PK04_130123 COC(=O)c1ccc(cc1)[C@@H]2C[C@H](OCCCCO)OC(=C2)C(=O)NCCCCCCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 G06 compound treatment 0.148 0.169 0.4 -0.125 -0.116 -0.32 0.364 0.399137305699482 0.82227579998373 0.5203 0.5378 3211815 PK04_130124 COc1ccc(NC(=O)O[C@H]([C@H](C)C=C)c2ccc(OCCO)cc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 G07 compound treatment -0.062 -0.0409 -0.1 0.115 0.124 0.34 -0.292 -0.256862694300518 -0.529171226106738 -0.1644 -0.2583 3221287 PK04_130125 COC(=O)c1ccc(cc1)[C@@H]2C[C@H](OCCCCO)OC(=C2)C(=O)NCc3ccccc3F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 G08 compound treatment 0.133 0.154 0.36 0.577 0.586 1.61 0.118 0.153137305699482 0.315483165199804 1.321 0.7862 3211803 PK04_130126 CSc1ccc(NC(=O)O[C@@H](CCCO)c2ccc(OCCO)cc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 G09 compound treatment -0.187 -0.166 -0.39 -0.1 -0.0911 -0.25 -0.263 -0.227862694300518 -0.469427378916763 -0.6408 -0.9713 3221289 PK04_130127 Cn1c(cc(=O)n1c2ccccc2)[C@@H]3C[C@H](OCCCCO)OC(=C3)C(=O)N4CCCCCCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 G10 compound treatment 0.0 0.0211 0.05 0.179 0.188 0.52 0.167 0.202137305699482 0.416429665624245 0.5673 0.8527 3211807 PK04_130128 CO[C@@H](CCO)[C@@H](OC(=O)Nc1ccc(SC)cc1)c2ccc(OCCO)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 G11 compound treatment 0.0 0.0211 0.05 -0.034 -0.0251 -0.07 0.048 0.0831373056994819 0.171273878879175 0.0878 0.4594 2019311 PK04_130129 COC(CN(C)C(=O)C1=C[C@@H](C[C@H](OCCCCO)O1)c2ccc(cc2)C(=O)OC)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 G12 compound treatment -0.077 -0.0559 -0.13 -0.077 -0.0681 -0.19 -0.333 -0.297862694300518 -0.613636665237392 -0.5381 -0.8218 3211818 PK04_130130 COc1ccc(NC(=O)O[C@H](CCCO)c2ccc(O)c3ccccc23)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 G13 compound treatment -0.099 -0.0779 -0.18 -0.12 -0.111 -0.31 0.0 0.0351373056994819 0.072387511116458 -0.2402 -0.6612 3221292 PK04_130131 Cn1c(cc(=O)n1c2ccccc2)[C@@H]3C[C@H](OCCCCO)OC(=C3)C(=O)Nc4ccccc4O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 G14 compound treatment -0.143 -0.122 -0.29 -0.045 -0.0361 -0.1 0.087 0.122137305699482 0.251619052686383 -0.0775 -0.1966 3080207 PK04_130132 OCCC[C@H](O)c1ccc(O)c(F)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 G15 compound treatment 0.194 0.215 0.51 0.05 0.0589 0.16 -0.067 -0.0318626943005181 -0.0656413772190014 0.3478 0.6496 2019470 PK04_130133 OCCCCO[C@H]1C[C@H](C=C(O1)C(=O)O)c2coc3ccccc3c2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 G16 compound treatment 0.182 0.203 0.48 0.083 0.0919 0.25 0.036 0.0711373056994819 0.146552286938496 0.5063 0.9042 3080225 PK04_130134 COc1ccc(NC(=O)O[C@H]([C@@H](C)CCO)c2ccc(OCCO)cc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 G17 compound treatment -0.2 -0.179 -0.42 0.393 0.402 1.1 -0.263 -0.227862694300518 -0.469427378916763 0.1237 0.0972 3221294 PK04_130135 OCCCCO[C@H]1C[C@H](C=C(O1)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)c4coc5ccccc5c4=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 G18 compound treatment -0.16 -0.139 -0.33 -0.138 -0.129 -0.35 -0.524 -0.488862694300518 -1.00712200362654 -0.9748 -0.873 3211806 PK04_130136 CO[C@@H](CCO)[C@@H](O)c1ccc(OCCO)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 G19 mock treatment 0.067 0.0881 0.21 -0.143 -0.134 -0.37 0.105 0.140137305699482 0.288701440597402 0.0737 0.144 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 G20 mock treatment 0.125 0.146 0.34 0.231 0.24 0.66 -0.118 -0.0828626943005181 -0.170708142966888 0.4805 0.6299 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 G21 compound treatment 0.4 0.421 0.99 0.0 0.00894 0.02 -0.316 -0.280862694300518 -0.578614409988097 0.2521 0.2197 2019463 PK04_130137 OCCCCO[C@H]1C[C@H](C=C(O1)C(=O)N2CCOCCOCCOCCOCC2)c3coc4ccccc4c3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 G22 compound treatment 0.133 0.154 0.36 -0.213 -0.204 -0.56 -0.053 -0.0178626943005181 -0.0367995199548755 -0.1356 -0.2028 3080280 PK04_130138 COc1ccc(NC(=O)O[C@H]([C@@H](C)CCO)c2ccc(O)c3ccccc23)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 G23 compound treatment 0.0 0.0211 0.05 0.067 0.0759 0.21 0.364 0.399137305699482 0.82227579998373 0.6239 0.7342 3221297 PK04_130139 Cn1c(cc(=O)n1c2ccccc2)[C@@H]3C[C@H](OCCCCO)OC(=C3)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 G24 compound treatment -0.123 -0.102 -0.24 -0.2 -0.191 -0.52 -0.261 -0.225862694300518 -0.465307113593317 -0.7101 -0.9579 3211912 PK04_130140 C[C@H](CCO)[C@@H](O)c1ccc(O)c2ccccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 H01 compound treatment 0.429 0.45 1.06 0.4 0.409 1.12 0.147 0.182137305699482 0.375227012389779 1.4767 0.9294 3052931 PK04_130141 NCCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)NCc4ccc(F)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 H02 compound treatment -0.042 -0.0209 -0.05 0.103 0.112 0.31 0.516 0.551137305699482 1.13541596456567 0.8048 0.6835 3221300 PK04_130142 C[C@@H]1[C@H]([C@H](CCn2cc(CCO)nn2)O[C@@]13C(=O)N(C)c4ccccc43)[Si](C)(C)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 H03 mock treatment -0.76 -0.739 -1.74 -0.774 -0.765 -2.1 -0.818 -0.782862694300518 -1.61280100617318 -3.1484 -0.9935 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 H04 mock treatment 0.069 0.0901 0.21 0.063 0.0719 0.2 0.588 0.623137305699482 1.28374551620974 0.9777 0.7429 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 H05 compound treatment 0.08 0.101 0.24 0.049 0.0579 0.16 -0.128 -0.0928626943005181 -0.191309469584121 0.1188 0.3451 3176330 PK04_130143 CN(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccccc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 H06 compound treatment 0.615 0.636 1.5 0.214 0.223 0.61 -0.028 0.0071373056994819 0.0147037965882063 1.2261 0.7583 3221301 PK04_130144 C[C@@H]1[C@H]([C@H](CC(=O)N(CCO)Cc2ccccc2)O[C@@]13C(=O)N(c4ccccc43)c5ccccc5)[Si](C)(C)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 H07 compound treatment 0.103 0.124 0.29 0.345 0.354 0.97 0.192 0.227137305699482 0.467932982167327 1.0002 0.8946 3176685 PK04_130145 Oc1ccc(cc1)[C@@H]2[C@@H](C[C@H]3N2C(=O)CNC3=O)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccccc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 H08 compound treatment -0.042 -0.0209 -0.05 0.29 0.299 0.82 0.038 0.0731373056994819 0.150672552261942 0.5329 0.637 3221302 PK04_130146 C[C@H]1[C@@H]([C@@H](CC(=O)N2CCC[C@H]2CO)O[C@]13C(=O)N(C)c4ccccc43)[Si](C)(C)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 H09 compound treatment -0.073 -0.0519 -0.12 -0.27 -0.261 -0.72 -0.074 -0.0388626943005181 -0.0800623058510643 -0.5308 -0.7252 3052879 PK04_130147 CN(C)CCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)[C@H](CCCCN(C)C)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 H10 compound treatment -0.227 -0.206 -0.48 0.452 0.461 1.27 -0.261 -0.225862694300518 -0.465307113593317 0.183 0.1276 3221303 PK04_130148 C[C@H]1[C@@H]([C@@H](CC(=O)N(CCO)Cc2ccccc2)O[C@]13C(=O)N(C)c4c3cc(C)cc4Br)[Si](C)(C)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 H11 compound treatment -0.1 -0.0789 -0.19 0.393 0.402 1.1 0.259 0.294137305699482 0.605961870502786 0.8804 0.6914 3176775 PK04_130149 CN(C)CCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)[C@H](CCCC[N+](C)(C)C)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 H12 compound treatment 0.389 0.41 0.96 -0.091 -0.0821 -0.23 -0.031 0.0041373056994819 0.00852339860303651 0.4318 0.4358 3221305 PK04_130150 COc1cc2c3N(C(=O)[C@]42O[C@@H](CCO)[C@@H]([C@H]4C)[Si](C)(C)O)C(C)(C)C=C(C)c3c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 H13 compound treatment -0.143 -0.122 -0.29 -0.286 -0.277 -0.76 -0.227 -0.191862694300518 -0.395262603094725 -0.8333 -0.9213 3052783 PK04_130151 CC(C)C[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)NCc4ccc(F)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 H14 compound treatment 0.043 0.0641 0.15 -0.103 -0.0941 -0.26 -0.226 -0.190862694300518 -0.393202470433002 -0.2891 -0.5852 3221307 PK04_130152 C[C@@H]1[C@H]([C@H](CCn2cc(nn2)[C@H](O)c3ccccc3)O[C@@]14C(=O)N(CC=C)c5ccccc54)[Si](C)(C)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 H15 compound treatment -0.214 -0.193 -0.45 -0.138 -0.129 -0.35 -0.545 -0.509862694300518 -1.05038478952273 -1.0731 -0.8959 3176626 PK04_130153 Oc1ccc(cc1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)NCc5ccc(F)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 H16 compound treatment -0.033 -0.0119 -0.03 0.559 0.568 1.56 -0.143 -0.107862694300518 -0.22221145950997 0.7566 0.4799 3221308 PK04_130154 C[C@H]1[C@@H]([C@@H](CCO)O[C@]12C(=O)N(CC=C)c3ccccc32)[Si](C)(C)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 H17 compound treatment 0.8 0.821 1.93 0.25 0.259 0.71 0.128 0.163137305699482 0.336084491817037 1.7201 0.8247 3176501 PK04_130155 CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCCN(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 H18 compound treatment -0.125 -0.104 -0.24 -0.089 -0.0801 -0.22 -0.237 -0.201862694300518 -0.415863929711958 -0.5082 -0.9586 3221309 PK04_130156 C[C@@H]1[C@H]([C@H](CC(=O)N(CCO)Cc2ccccc2)O[C@@]13C(=O)N(C)c4c3cc(C)cc4Br)[Si](C)(C)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 H19 mock treatment -0.63 -0.609 -1.43 -0.333 -0.324 -0.89 -0.731 -0.695862694300518 -1.43356946460326 -2.1687 -0.9798 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 H20 mock treatment 0.091 0.112 0.26 -0.172 -0.163 -0.45 -0.032 0.0031373056994819 0.00646326594131324 -0.1027 -0.1975 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 H21 compound treatment -0.158 -0.137 -0.32 0.033 0.0419 0.12 -0.038 -0.0028626943005181 -0.00589753002902641 -0.1228 -0.3589 3052741 PK04_130157 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccccc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 H22 compound treatment 0.235 0.256 0.6 0.679 0.688 1.89 0.28 0.315137305699482 0.649224656398975 1.814 0.869 3221310 PK04_130158 C[C@@H]1[C@H]([C@H](CCn2cc(nn2)[C@H](O)c3ccccc3)O[C@@]14C(=O)N(c5ccccc54)c6ccccc6)[Si](C)(C)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 H23 compound treatment 0.0 0.0211 0.05 -0.036 -0.0271 -0.07 -0.296 -0.260862694300518 -0.537411756753631 -0.3245 -0.5957 3176203 PK04_130159 OCCOc1cccc(c1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)OCCOc5ccc(cc5)[C@H]6N7[C@@H]([C@@H](C(=O)OCC=C)[C@]68C(=O)Nc9ccccc98)C(=O)O[C@@H]([C@@H]7c%10ccccc%10)c%11ccccc%11 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 H24 compound treatment -0.105 -0.0839 -0.2 0.182 0.191 0.52 -0.067 -0.0318626943005181 -0.0656413772190014 0.1511 0.2677 3221312 PK04_130160 C[C@H]1[C@@H]([C@@H](CCn2cc(nn2)[C@H](O)c3ccccc3)O[C@]14C(=O)N(c5ccccc54)c6ccccc6)[Si](C)(C)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 I01 compound treatment 0.211 0.232 0.55 0.063 0.0719 0.2 0.087 0.122137305699482 0.251619052686383 0.5747 0.908 3221313 PK04_130161 OCCCCO[C@H]1C[C@H](C=C(O1)C(=O)NCc2ccc(Cl)cc2)c3cccs3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 I02 compound treatment -0.111 -0.0899 -0.21 0.0 0.00894 0.02 -0.047 -0.0118626943005181 -0.0244387239845359 -0.122 -0.5694 3080209 PK04_130162 CO[C@H](CCO)[C@H](OC(=O)Nc1ccc(OC)cc1)c2ccc(O)c(F)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 I03 compound treatment 0.386 0.407 0.96 0.059 0.0679 0.19 -0.206 -0.170862694300518 -0.351999817198537 0.4575 0.4411 3221314 PK04_130163 Nc1ccccc1NC(=O)C2=C[C@@H](C[C@H](OCCCCO)O2)c3cccs3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 I04 compound treatment 1.724 1.75 3.06 -0.323 -0.314 -0.86 -0.105 -0.0698626943005181 -0.143926418364486 1.183 0.3722 3069956 PK04_130164 CO[C@@H](C=C)[C@@H](O)c1ccc(OC)c(O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 I05 mock treatment 0.095 0.116 0.27 0.156 0.165 0.45 -0.175 -0.139862694300518 -0.288135704685115 0.253 0.4199 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 I06 mock treatment -0.2 -0.179 -0.42 0.083 0.0919 0.25 -0.088 -0.0528626943005181 -0.10890416311519 -0.16 -0.3182 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 I07 compound treatment -0.111 -0.0899 -0.21 0.13 0.139 0.38 -0.038 -0.0028626943005181 -0.00589753002902641 0.0949 0.2175 3221316 PK04_130165 COC(CN(C)C(=O)C1=C[C@@H](C[C@H](OCCCCO)O1)c2cccs2)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 I08 compound treatment -0.348 -0.327 -0.77 -0.271 -0.262 -0.72 -0.152 -0.116862694300518 -0.24075265346548 -0.9987 -0.9242 3211693 PK04_130166 CO[C@H](CCO)[C@H](O)c1ccc(O)c(F)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 I09 compound treatment 0.0 0.0211 0.05 -0.045 -0.0361 -0.1 -0.229 -0.193862694300518 -0.399382868418172 -0.2591 -0.6251 2019335 PK04_130167 COC(=O)c1ccc(cc1)[C@@H]2C[C@H](OCCCCO)OC(=C2)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 I10 compound treatment -0.263 -0.242 -0.57 -0.091 -0.0821 -0.23 -0.083 -0.0478626943005181 -0.0986034998065738 -0.5156 -0.8317 3080278 PK04_130168 CSc1ccc(NC(=O)O[C@@H]([C@H](C)CCO)c2ccc(O)c3ccccc23)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 I11 compound treatment -0.214 -0.193 -0.45 -0.269 -0.26 -0.71 -0.13 -0.0948626943005181 -0.195429734907568 -0.7874 -0.9063 3221318 PK04_130169 COc1cc2c[n+](Cc3cc4OCOc4cc3Br)ccc2cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 I12 compound treatment 0.909 0.93 2.19 -0.1 -0.0911 -0.25 -0.056 -0.0208626943005181 -0.0429799179400454 1.094 0.4967 3211911 PK04_130170 COc1ccc(NC(=O)O[C@@H]([C@@H](C)CCO)c2ccc(O)c3ccccc23)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 I13 compound treatment -0.139 -0.118 -0.28 -0.118 -0.109 -0.3 0.25 0.285137305699482 0.587420676547277 0.006 0.0084 3221319 PK04_130171 COc1cc2c[n+](Cc3sc4ccccc4c3Cl)ccc2cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 I14 compound treatment -0.037 -0.0159 -0.04 -0.176 -0.167 -0.46 -0.048 -0.0128626943005181 -0.0264988566462592 -0.3019 -0.6544 3080208 PK04_130172 COc1ccc(NC(=O)O[C@@H](CCCO)c2ccc(O)c(F)c2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 I15 compound treatment -0.451 -0.43 -1.01 0.0 0.00894 0.02 0.194 0.229137305699482 0.472053247490773 -0.2971 -0.2662 3221320 PK04_130173 COc1cc2c[n+](Cc3ccc(o3)[N+](=O)[O-])ccc2cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 I16 compound treatment 0.069 0.0901 0.21 -0.071 -0.0621 -0.17 -0.357 -0.321862694300518 -0.663079849118751 -0.3589 -0.5007 3080223 PK04_130174 CO[C@@H](CCO)[C@@H](OC(=O)Nc1ccc(OC)cc1)c2ccc(OCCO)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 I17 compound treatment 0.053 0.0741 0.17 0.027 0.0359 0.1 0.0 0.0351373056994819 0.072387511116458 0.1995 0.9363 3221321 PK04_130175 COc1cc2c[n+](Cc3cccc(OC(F)(F)F)c3)ccc2cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 I18 compound treatment -0.16 -0.139 -0.33 -0.6 -0.591 -1.62 -0.182 -0.146862694300518 -0.302556633317178 -1.301 -0.7725 3080282 PK04_130176 CSc1ccc(NC(=O)O[C@H]([C@H](C)C=C)c2ccc(O)c3ccccc23)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 I19 compound treatment 0.111 0.132 0.31 0.417 0.426 1.17 -0.083 -0.0478626943005181 -0.0986034998065738 0.7982 0.657 3221322 PK04_130177 COP(=O)(OC)/N=C\1/CC(=CC(N1Cc2cccc(OC(F)(F)F)c2)c3cccs3)CCCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 I20 compound treatment -0.3 -0.279 -0.66 -0.15 -0.141 -0.39 -0.186 -0.150862694300518 -0.310797163964071 -0.782 -0.9502 3211594 PK04_130178 CO[C@H](C=C)[C@H](OC(=O)Nc1ccc(SC)cc1)c2ccc(OC)c(O)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 I21 mock treatment -0.095 -0.0739 -0.17 0.273 0.282 0.77 -0.194 -0.158862694300518 -0.327278225257857 0.158 0.184 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 I22 mock treatment 0.0 0.0211 0.05 0.136 0.145 0.4 -0.143 -0.107862694300518 -0.22221145950997 0.1303 0.2841 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 I23 compound treatment 0.063 0.0841 0.2 -0.043 -0.0341 -0.09 -0.183 -0.147862694300518 -0.304616765978901 -0.1157 -0.3083 3221324 PK04_130179 COP(=O)(OC)/N=C\1/CC(=CC(N1Cc2cc3OCOc3cc2Br)c4cccs4)CCCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 I24 compound treatment -0.35 -0.329 -0.77 0.211 0.22 0.6 -0.118 -0.0828626943005181 -0.170708142966888 -0.1963 -0.197 3211811 PK04_130180 CSc1ccc(NC(=O)O[C@H]([C@@H](C)CCO)c2ccc(OCCO)cc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 J01 compound treatment -0.04 -0.0189 -0.04 0.267 0.276 0.76 0.483 0.518137305699482 1.0674315867288 1.0284 0.785 3176788 PK04_130181 CN(C)CCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)[C@H](CCCCN)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 J02 compound treatment -0.103 -0.0819 -0.19 0.063 0.0719 0.2 -0.029 0.0061373056994819 0.0126436639264831 0.0102 0.037 3221326 PK04_130182 C[C@@H]1[C@H]([C@H](CCO)O[C@@]12C(=O)N(Cc3ccccc3)c4ccc(cc42)N5CCOC5=O)[Si](C)(C)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 J03 compound treatment 0.889 0.91 2.14 1.118 1.13 2.93 0.116 0.151137305699482 0.311362899876358 3.108 0.8532 3176789 PK04_130183 NCCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)[C@H](CCCCN)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 J04 compound treatment 0.034 0.0551 0.13 0.222 0.231 0.63 0.227 0.262137305699482 0.540037625327641 0.753 0.893 3221328 PK04_130184 C[C@H]1[C@@H]([C@@H](CCO)O[C@]12C(=O)N(Cc3cccc(c3)N(C=O)c4ccccc4)c5ccccc52)[Si](C)(C)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 J05 mock treatment -0.45 -0.429 -1.01 -0.167 -0.158 -0.43 -0.1 -0.0648626943005181 -0.133625755055869 -0.9104 -0.8227 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 J06 mock treatment -0.154 -0.133 -0.31 -0.125 -0.116 -0.32 0.034 0.0691373056994819 0.142432021615049 -0.2824 -0.6024 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 J07 compound treatment -0.115 -0.0939 -0.22 0.03 0.0389 0.11 0.265 0.300137305699482 0.618322666473126 0.2913 0.4378 3052827 PK04_130185 Oc1ccc(cc1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@H](Cc4ccccc4)NC3=O)C(=O)OCCOc5ccc(cc5)[C@H]6N7[C@@H]([C@@H](C(=O)OCC=C)[C@]68C(=O)Nc9ccccc98)C(=O)O[C@@H]([C@@H]7c%10ccccc%10)c%11ccccc%11 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 J08 compound treatment 0.2 0.221 0.52 0.095 0.104 0.29 0.0 0.0351373056994819 0.072387511116458 0.507 0.8481 3221330 PK04_130186 C[C@H]1[C@@H]([C@@H](CCO)O[C@]12C(=O)N(CC=C)c3ccc(cc32)N4CCOC4=O)[Si](C)(C)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 J09 compound treatment -0.067 -0.0459 -0.11 0.148 0.157 0.43 -0.345 -0.309862694300518 -0.638358257178072 -0.1819 -0.2338 3052794 PK04_130187 CN(C)CCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)[C@H](Cc4ccccc4)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 J10 compound treatment -0.056 -0.0349 -0.08 0.348 0.357 0.98 0.389 0.424137305699482 0.873779116526812 1.0234 0.7776 3221332 PK04_130188 C[C@@H]1[C@H]([C@H](CCO)O[C@@]12C(=O)N(CC=C)c3ccc(cc32)N4C(=O)c5cccc6cccc4c56)[Si](C)(C)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 J11 compound treatment -0.118 -0.0969 -0.23 -0.087 -0.0781 -0.21 -0.269 -0.233862694300518 -0.481788174887103 -0.5336 -0.9287 3176437 PK04_130189 CN(C)CCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)[C@H](CCCCNC(=O)C)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 J12 compound treatment -0.059 -0.0379 -0.09 -0.13 -0.121 -0.33 -0.048 -0.0128626943005181 -0.0264988566462592 -0.2588 -0.7493 3221334 PK04_130190 C[C@@H]1[C@H]([C@H](CCO)O[C@@]12C(=O)N(CC=C)c3ccc(cc32)N4CCOC4=O)[Si](C)(C)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 J13 compound treatment -0.158 -0.137 -0.32 0.188 0.197 0.54 -0.167 -0.131862694300518 -0.271654643391329 -0.0303 -0.0442 3176038 PK04_130191 CC(C)C[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCc4ccc(F)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 J14 compound treatment -0.148 -0.127 -0.3 0.0 0.00894 0.02 0.136 0.171137305699482 0.352565553110823 0.0454 0.0982 3221335 PK04_130192 C[C@H]1[C@@H]([C@@H](CCO)O[C@]12C(=O)N(Cc3cccc(c3)N4CCC4=O)c5ccccc52)[Si](C)(C)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 J15 compound treatment 0.3 0.321 0.76 0.389 0.398 1.09 -0.154 -0.118862694300518 -0.244872918788926 0.9261 0.6853 3052796 PK04_130193 Oc1ccc(cc1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@H](Cc4ccccc4)NC3=O)C(=O)NCc5ccc(F)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 J16 compound treatment -0.24 -0.219 -0.51 0.2 0.209 0.57 0.088 0.123137305699482 0.253679185348106 0.1806 0.2225 3221337 PK04_130194 C[C@H]1[C@@H]([C@@H](CCO)O[C@]12C(=O)N(Cc3ccccc3)c4ccc(cc42)N5CCCCC5=O)[Si](C)(C)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 J17 compound treatment 0.071 0.0921 0.22 0.087 0.0959 0.26 0.179 0.214137305699482 0.441151257564924 0.532 0.9539 3176331 PK04_130195 CN(C)CCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)[C@H](CCCC[N+](C)(C)C)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 J18 compound treatment 0.0 0.0211 0.05 0.28 0.289 0.79 0.455 0.490137305699482 1.00974787220055 1.07 0.8324 3221339 PK04_130196 C[C@H]1[C@@H]([C@@H](CCO)O[C@]12C(=O)N(Cc3ccccc3)c4ccc(cc42)N5CCC5=O)[Si](C)(C)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 J19 compound treatment 0.522 0.543 1.28 -0.219 -0.21 -0.58 -0.115 -0.0798626943005181 -0.164527744981719 0.3094 0.2192 3176671 PK04_130197 CN(C)CCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)CNC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 J20 compound treatment 0.2 0.221 0.52 -0.077 -0.0681 -0.19 0.259 0.294137305699482 0.605961870502786 0.5422 0.6611 3221341 PK04_130198 C[C@H]1[C@@H]([C@@H](CCO)O[C@]12C(=O)N(Cc3cccc(c3)N4C(=O)c5ccccc5Oc6ccccc46)c7ccccc72)[Si](C)(C)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 J21 mock treatment -0.375 -0.354 -0.83 -0.375 -0.366 -1.01 -0.103 -0.0678626943005181 -0.139806153041039 -1.1421 -0.8697 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 J22 mock treatment 0.059 0.0801 0.19 -0.061 -0.0521 -0.14 -0.579 -0.543862694300518 -1.12042930002132 -0.6206 -0.542 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 J23 compound treatment -0.118 -0.0969 -0.23 -0.043 -0.0341 -0.09 -0.056 -0.0208626943005181 -0.0429799179400454 -0.2104 -0.8414 3176271 PK04_130199 OCCOc1cccc(c1)[C@H]2[C@H](C[C@@H]3N2C(=O)CNC3=O)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccccc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 J24 compound treatment 0.1 0.121 0.28 1.265 1.27 3.11 0.087 0.122137305699482 0.251619052686383 2.1037 0.672 3221343 PK04_130200 C[C@H]1[C@@H]([C@@H](CCO)O[C@]12C(=O)N(CC=C)c3ccc(cc32)N4C(=O)c5ccccc5Oc6ccccc46)[Si](C)(C)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 K01 compound treatment -0.014 0.00712 0.02 0.167 0.176 0.48 0.565 0.600137305699482 1.23636246499011 1.0026 0.7552 3221345 PK04_130201 COP(=O)(OC)/N=C\1/CC(=CC(N1Cc2cccc(OC(F)(F)F)c2)c3cccs3)c4ccc(CO)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 K02 compound treatment -0.16 -0.139 -0.33 -0.152 -0.143 -0.39 -0.233 -0.197862694300518 -0.407623399065065 -0.6509 -0.9956 3211905 PK04_130202 C[C@H](CCO)[C@H](O)c1ccc(O)c2ccccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 K03 compound treatment -0.167 -0.146 -0.34 0.75 0.759 2.09 0.156 0.191137305699482 0.393768206345289 1.2332 0.5736 3221347 PK04_130203 COc1ccc(CN2CCc3cc(OC)c(O)cc3C2C#Cc4ccccc4)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 K04 compound treatment 0.043 0.0641 0.15 -0.273 -0.264 -0.73 0.457 0.492137305699482 1.01386813752399 0.2535 0.2019 3211691 PK04_130204 CSc1ccc(NC(=O)O[C@@H](CCCO)c2ccc(O)c(F)c2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 K05 compound treatment 0.0 0.0211 0.05 -0.088 -0.0791 -0.22 -0.047 -0.0118626943005181 -0.0244387239845359 -0.1108 -0.4945 3221348 PK04_130205 COc1cc2CCN(C)C(C#Cc3ccccc3)c2cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 K06 compound treatment -0.179 -0.158 -0.37 0.0 0.00894 0.02 -0.125 -0.0898626943005181 -0.185129071598951 -0.3071 -0.7388 3211813 PK04_130206 CSc1ccc(NC(=O)O[C@@H]([C@@H](C)CCO)c2ccc(OCCO)cc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 K07 mock treatment -0.05 -0.0289 -0.07 -0.222 -0.213 -0.59 -0.176 -0.140862694300518 -0.290195837346838 -0.5448 -0.8293 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 K08 mock treatment 0.267 0.288 0.68 -0.038 -0.0291 -0.08 0.158 0.193137305699482 0.397888471668735 0.5749 0.7278 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 K09 compound treatment 0.0 0.0211 0.05 0.037 0.0459 0.13 0.19 0.225137305699482 0.46381271684388 0.3693 0.7643 3221349 PK04_130207 COc1cc2CCN(Cc3ccc(o3)[N+](=O)[O-])C(C#Cc4ccccc4)c2cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 K10 compound treatment 0.0 0.0211 0.05 0.0 0.00894 0.02 0.095 0.130137305699482 0.268100113980169 0.1977 0.722 3211817 PK04_130208 CSc1ccc(NC(=O)O[C@H](CC=C)c2ccc(O)c3ccccc23)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 K11 compound treatment -0.125 -0.104 -0.24 0.25 0.259 0.71 -0.095 -0.0598626943005181 -0.123325091747253 0.1985 0.2604 3221350 PK04_130209 COCC#CC1N(Cc2ccc(OC)cc2)CCc3cc(OC)c(O)cc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 K12 compound treatment -0.111 -0.0899 -0.21 -0.118 -0.109 -0.3 -0.227 -0.191862694300518 -0.395262603094725 -0.5233 -0.9705 3080279 PK04_130210 C[C@@H](CCO)[C@@H](O)c1ccc(O)c2ccccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 K13 compound treatment 0.2 0.221 0.52 -0.316 -0.307 -0.84 -0.15 -0.114862694300518 -0.236632388142033 -0.3234 -0.3174 3221351 PK04_130211 COCC#CC1N(C)CCc2cc(OC)c(O)cc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 K14 compound treatment -0.28 -0.259 -0.61 -0.143 -0.134 -0.37 -0.25 -0.214862694300518 -0.442645654314361 -0.8198 -0.9781 3080188 PK04_130212 CO[C@H](CCO)[C@H](O)c1ccc(OC)c(O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 K15 mock treatment 0.087 0.108 0.25 -0.227 -0.218 -0.6 -0.1 -0.0648626943005181 -0.133625755055869 -0.2762 -0.4157 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 K16 mock treatment 0.346 0.367 0.86 -0.312 -0.303 -0.83 -0.094 -0.0588626943005181 -0.12126495908553 -0.0522 -0.0433 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 K17 compound treatment -0.621 -0.6 -1.41 -0.735 -0.726 -2.0 -0.81 -0.774862694300518 -1.59631994487939 -2.8882 -0.9895 3221353 PK04_130213 COCC#CC1N(Cc2ccc(o2)[N+](=O)[O-])CCc3cc(OC)c(O)cc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 K18 compound treatment -0.2 -0.179 -0.42 -0.4 -0.391 -1.07 -0.115 -0.0798626943005181 -0.164527744981719 -0.9583 -0.8221 3080221 PK04_130214 CO[C@H](CCO)[C@H](O)c1ccc(OCCO)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 K19 compound treatment 0.0 0.0211 0.05 -0.077 -0.0681 -0.19 0.478 0.513137305699482 1.05713092342018 0.5311 0.4941 3221354 PK04_130215 COc1ccc(CN2CCc3cc(OC)c(O)cc3C2C#C)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 K20 compound treatment 0.0 0.0211 0.05 -0.194 -0.185 -0.51 -0.174 -0.138862694300518 -0.286075572023392 -0.4301 -0.7345 3211696 PK04_130216 CO[C@@H](CCO)[C@@H](OC(=O)Nc1ccc(SC)cc1)c2ccc(O)c(F)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 K21 compound treatment -0.056 -0.0349 -0.08 0.577 0.586 1.61 -0.095 -0.0598626943005181 -0.123325091747253 0.811 0.5016 3221356 PK04_130217 COc1cc2CCN(C)C(C#C)c2cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 K22 compound treatment 0.313 0.334 0.79 0.276 0.285 0.78 0.0 0.0351373056994819 0.072387511116458 0.9476 0.8524 3211816 PK04_130218 COc1ccc(NC(=O)O[C@H]([C@H](C)CCO)c2ccc(OCCO)cc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 K23 mock treatment 0.278 0.299 0.7 -0.143 -0.134 -0.37 -0.147 -0.111862694300518 -0.230451990156863 0.0605 0.0732 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 K24 mock treatment 0.176 0.197 0.46 -0.118 -0.109 -0.3 -0.1 -0.0648626943005181 -0.133625755055869 0.0176 0.0309 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 L01 compound treatment -0.227 -0.206 -0.48 0.739 0.748 2.06 0.182 0.217137305699482 0.447331655550094 1.1652 0.5399 3176382 PK04_130219 CN(C)CCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)[C@H](CCCCN)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 L02 compound treatment 0.03 0.0511 0.12 0.159 0.168 0.46 0.094 0.129137305699482 0.266039981318446 0.4895 0.8963 3221357 PK04_130220 C[C@@H]1[C@H]([C@H](CCO)O[C@@]12C(=O)N(CC=C)c3ccc(cc32)N4CCCCC4=O)[Si](C)(C)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 L03 compound treatment 1.393 1.41 2.8 2.036 2.04 3.77 1.278 1.31313730569948 2.38818014585319 5.1745 0.9817 3176383 PK04_130221 NCCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)[C@H](CCCCN)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 L04 compound treatment -0.276 -0.255 -0.6 0.179 0.188 0.52 0.25 0.285137305699482 0.587420676547277 0.2911 0.2954 3221359 PK04_130222 C[C@H](O)C(=O)Nc1ccc2N(CC=C)C(=O)[C@]3(O[C@H](CCO)[C@H]([C@@H]3C)[Si](C)(C)F)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 L05 compound treatment 0.107 0.128 0.3 0.409 0.418 1.15 0.022 0.0571373056994819 0.11771042967437 0.905 0.7585 3052642 PK04_130223 OCCOc1cccc(c1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)OCCOc5ccc(cc5)[C@H]6N7[C@@H]([C@@H](C(=O)OCC=C)[C@]68C(=O)Nc9ccccc98)C(=O)O[C@@H]([C@@H]7c%10ccccc%10)c%11ccccc%11 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 L06 compound treatment 0.259 0.28 0.66 -0.208 -0.199 -0.55 0.021 0.0561373056994819 0.115650297012647 0.1314 0.1521 3221361 PK04_130224 C[C@H]1[C@@H]([C@@H](CCO)O[C@]12C(=O)N(CC=C)c3ccc(cc32)N4CCC4=O)[Si](C)(C)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 L07 mock treatment -0.423 -0.402 -0.95 0.067 0.0759 0.21 -0.5 -0.464862694300518 -0.957678819745179 -0.9783 -0.7184 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 L08 mock treatment 0.269 0.29 0.68 -0.107 -0.0981 -0.27 0.129 0.164137305699482 0.33814462447876 0.4337 0.5368 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 L09 compound treatment -0.125 -0.104 -0.24 0.167 0.176 0.48 0.929 0.964137305699482 1.98625075385738 1.2848 0.624 3176673 PK04_130225 CN(C)CCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)CNC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 L10 compound treatment 0.0 0.0211 0.05 -0.212 -0.203 -0.56 -0.138 -0.102862694300518 -0.211910796201354 -0.4158 -0.6943 3221363 PK04_130226 COc1ccc(cc1)C(=O)Nc2cccc(CN3C(=O)[C@]4(O[C@H](CCO)[C@H]([C@@H]4C)[Si](C)(C)F)c5ccccc35)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 L11 compound treatment -0.1 -0.0789 -0.19 0.258 0.267 0.73 -0.074 -0.0388626943005181 -0.0800623058510643 0.2701 0.355 3052529 PK04_130227 CN(C)CCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)[C@H](CCCCNC(=O)C)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 L12 compound treatment 0.053 0.0741 0.17 0.222 0.231 0.63 -0.034 0.00113730569948189 0.00234300061786669 0.4684 0.7117 3221365 PK04_130228 C[C@@H]1[C@H]([C@H](CCO)O[C@@]12C(=O)N(Cc3cccc(c3)N(C=O)c4ccccc4)c5ccccc52)[Si](C)(C)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 L13 compound treatment 0.182 0.203 0.48 0.217 0.226 0.62 -0.1 -0.0648626943005181 -0.133625755055869 0.5572 0.7011 3052693 PK04_130229 CN(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCc4ccc(F)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 L14 compound treatment 0.0 0.0211 0.05 -0.143 -0.134 -0.37 0.167 0.202137305699482 0.416429665624245 0.0564 0.1011 3221366 PK04_130230 C[C@@H]1[C@H]([C@H](CCO)O[C@@]12C(=O)N(Cc3ccccc3)c4ccc(NC(=O)C)cc42)[Si](C)(C)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 L15 mock treatment -0.286 -0.265 -0.62 0.033 0.0419 0.12 -0.667 -0.631862694300518 -1.30172097425297 -1.0448 -0.7216 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 L16 mock treatment -0.308 -0.287 -0.67 0.343 0.352 0.97 0.421 0.456137305699482 0.939703361701956 0.7112 0.4717 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 L17 compound treatment -0.03 -0.00888 -0.02 -0.077 -0.0681 -0.19 -0.04 -0.0048626943005181 -0.010017795352473 -0.1258 -0.6677 3176205 PK04_130231 CN(C)CCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)CNC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 L18 compound treatment 0.355 0.376 0.88 -0.06 -0.0511 -0.14 0.136 0.171137305699482 0.352565553110823 0.6334 0.6579 3221368 PK04_130232 C[C@H]1[C@@H]([C@@H](CCO)O[C@]12C(=O)N(Cc3cccc(c3)N4CCOC4=O)c5ccccc52)[Si](C)(C)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 L19 compound treatment 0.469 0.49 1.15 0.464 0.473 1.3 0.12 0.155137305699482 0.319603430523251 1.6005 0.9061 3176125 PK04_130233 CN(C)CCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)[C@@H]4CCCN4C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 L20 compound treatment 0.16 0.181 0.43 0.067 0.0759 0.21 1.433 1.46813730569948 2.50737861862742 1.8141 0.7109 3221370 PK04_130234 COc1ccc(cc1)C(=O)Nc2ccc3N(CC=C)C(=O)[C@@]4(O[C@@H](CCO)[C@@H]([C@H]4C)[Si](C)(C)F)c3c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 L21 compound treatment -0.136 -0.115 -0.27 0.714 0.723 1.99 0.0 0.0351373056994819 0.072387511116458 1.0326 0.5148 3052877 PK04_130235 Oc1ccc(cc1)[C@H]2[C@H](C[C@@H]3N2C(=O)CNC3=O)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccccc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 L22 compound treatment 0.304 0.325 0.76 -0.024 -0.0151 -0.04 -0.067 -0.0318626943005181 -0.0656413772190014 0.3798 0.494 3221372 PK04_130236 C[C@H]1[C@@H]([C@@H](CCO)O[C@]12C(=O)N(CC=C)c3ccc(NC(=O)C)cc32)[Si](C)(C)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 L23 mock treatment -0.35 -0.329 -0.77 0.077 0.0859 0.24 -0.812 -0.776862694300518 -1.60044021020284 -1.2344 -0.6883 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 L24 mock treatment 0.2 0.221 0.52 -0.184 -0.175 -0.48 -0.125 -0.0898626943005181 -0.185129071598951 -0.0843 -0.1151 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 M01 compound treatment -0.057 -0.0359 -0.08 0.0 0.00894 0.02 0.304 0.339137305699482 0.698667840280333 0.3688 0.5238 3221374 PK04_130237 COc1cc2CCN(Cc3ccc(o3)[N+](=O)[O-])C(C#C)c2cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 M02 compound treatment -0.163 -0.142 -0.33 0.125 0.134 0.37 -0.244 -0.208862694300518 -0.430284858344021 -0.2286 -0.3479 3211810 PK04_130238 C[C@@H](CCO)[C@@H](O)c1ccc(OCCO)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 M03 compound treatment -0.156 -0.135 -0.32 0.0 0.00894 0.02 0.087 0.122137305699482 0.251619052686383 -0.0237 -0.0585 3221375 PK04_130239 CC(C)C(=C=CC[C@@H](O)c1ccc(OCCO)cc1)C[C@@H](O)c2cc(Cl)cc(Cl)c2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 M04 compound treatment -0.152 -0.131 -0.31 0.042 0.0509 0.14 -0.098 -0.0628626943005181 -0.129505489732423 -0.1717 -0.4741 3080224 PK04_130240 COc1ccc(NC(=O)O[C@@H]([C@H](C)CCO)c2ccc(OCCO)cc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 M05 compound treatment 0.133 0.154 0.36 -0.15 -0.141 -0.39 -0.239 -0.203862694300518 -0.419984195035405 -0.2569 -0.3796 3221376 PK04_130241 COCC(=C=CC[C@@H](O)c1ccc(OCCO)cc1)C[C@@H](O)c2cc(Cl)cc(Cl)c2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 M06 compound treatment 0.231 0.252 0.59 0.115 0.124 0.34 -0.059 -0.0238626943005181 -0.0491603159252152 0.5107 0.7448 3211820 PK04_130242 COc1ccc(NC(=O)O[C@@H](CCCO)c2ccc(O)c3ccccc23)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 M07 compound treatment 0.333 0.354 0.83 0.0 0.00894 0.02 -0.292 -0.256862694300518 -0.529171226106738 0.1896 0.1921 3221377 PK04_130243 CCCCC(=C=CC[C@@H](O)c1cccc(OCCO)c1)C[C@@H](O)c2cc(Cl)cc(Cl)c2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 M08 compound treatment 0.074 0.0951 0.22 0.091 0.0999 0.27 -0.273 -0.237862694300518 -0.490028705533996 0.0048 0.008 3211694 PK04_130244 CO[C@H](CCO)[C@H](OC(=O)Nc1ccc(SC)cc1)c2ccc(O)c(F)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 M09 mock treatment -0.192 -0.171 -0.4 0.087 0.0959 0.26 0.103 0.138137305699482 0.284581175273955 0.0844 0.1511 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 M10 mock treatment 0.067 0.0881 0.21 -0.182 -0.173 -0.48 0.478 0.513137305699482 1.05713092342018 0.4555 0.3868 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 M11 compound treatment -0.2 -0.179 -0.42 -0.233 -0.224 -0.62 -0.276 -0.240862694300518 -0.496209103519166 -0.8849 -0.9879 3221378 PK04_130245 CC(C)C(=C=CC[C@@H](O)c1cccc(OCCO)c1)C[C@@H](O)c2cc(Cl)cc(Cl)c2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 M12 compound treatment 0.0 0.0211 0.05 -0.053 -0.0441 -0.12 0.0 0.0351373056994819 0.072387511116458 6.0E-4 0.0039 3080189 PK04_130246 CO[C@H](CCO)[C@H](OC(=O)Nc1ccc(SC)cc1)c2ccc(OC)c(O)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 M13 mock treatment -0.036 -0.0149 -0.04 -0.105 -0.0961 -0.26 0.038 0.0731373056994819 0.150672552261942 -0.0856 -0.2798 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 M14 mock treatment -0.256 -0.235 -0.55 -0.056 -0.0471 -0.13 -0.242 -0.206862694300518 -0.426164593020574 -0.6397 -0.9014 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 M15 compound treatment 0.281 0.302 0.71 0.125 0.134 0.37 0.05 0.0851373056994819 0.175394144202622 0.7241 0.8837 3221379 PK04_130247 COCC(=C=CC[C@@H](O)c1cccc(OCCO)c1)C[C@@H](O)c2cc(Cl)cc(Cl)c2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 M16 compound treatment 0.237 0.258 0.61 -0.174 -0.165 -0.45 0.042 0.0771373056994819 0.158913082908836 0.1805 0.2331 3211679 PK04_130248 CO[C@@H](CCO)[C@@H](O)c1ccc(OC)c(O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 M17 compound treatment -0.222 -0.201 -0.47 0.375 0.384 1.05 -0.094 -0.0588626943005181 -0.12126495908553 0.2662 0.2291 3221380 PK04_130249 CCCCC(=C=CC[C@@H](O)c1ccccc1OCCO)C[C@@H](O)c2cc(Cl)cc(Cl)c2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 M18 compound treatment -0.16 -0.139 -0.33 -0.192 -0.183 -0.5 -0.097 -0.0618626943005181 -0.1274453570707 -0.5526 -0.9012 3211808 PK04_130250 C[C@H](CCO)[C@H](O)c1ccc(OCCO)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 M19 mock treatment -0.048 -0.0269 -0.06 -0.355 -0.346 -0.95 0.0 0.0351373056994819 0.072387511116458 -0.5437 -0.5689 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 M20 compound treatment -0.111 -0.0899 -0.21 0.05 0.0589 0.16 -0.211 -0.175862694300518 -0.362300480507153 -0.2377 -0.5287 3080271 PK04_130251 CSc1ccc(NC(=O)O[C@H](CCCO)c2ccc(O)c3ccccc23)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 M21 mock treatment 0.0 0.0211 0.05 0.045 0.0539 0.15 -0.359 -0.323862694300518 -0.667200114442197 -0.271 -0.3954 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 M22 compound treatment -0.071 -0.0499 -0.12 0.0 0.00894 0.02 -0.172 -0.136862694300518 -0.281955306699945 -0.2163 -0.7061 3211910 PK04_130252 C[C@@H](CCO)[C@H](O)c1ccc(O)c2ccccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 M23 mock treatment -0.067 -0.0459 -0.11 0.188 0.197 0.54 0.25 0.285137305699482 0.587420676547277 0.5893 0.7311 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 M24 compound treatment -0.318 -0.297 -0.7 -0.2 -0.191 -0.52 -0.333 -0.297862694300518 -0.613636665237392 -1.0606 -0.9934 3211692 PK04_130253 COc1ccc(NC(=O)O[C@@H](CC=C)c2ccc(O)c(F)c2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 N01 compound treatment 0.542 0.563 1.32 1.941 1.95 3.71 0.833 0.868137305699482 1.78847801833195 3.938 0.9107 3176433 PK04_130254 NCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)[C@H](CCCCN)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 N02 compound treatment -0.077 -0.0559 -0.13 0.0 0.00894 0.02 -0.196 -0.160862694300518 -0.331398490581304 -0.253 -0.7081 3221382 PK04_130255 C[C@@H]1[C@H]([C@H](CCO)O[C@@]12C(=O)N(Cc3ccccc3)c4ccc(cc42)N5CCCCC5=O)[Si](C)(C)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 N03 compound treatment 0.273 0.294 0.69 0.059 0.0679 0.19 -0.083 -0.0478626943005181 -0.0986034998065738 0.4503 0.6225 3175967 PK04_130256 CC(=O)NCCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccccc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 N04 compound treatment -0.171 -0.15 -0.35 0.619 0.628 1.73 -0.154 -0.118862694300518 -0.244872918788926 0.6512 0.3663 3221383 PK04_130257 C[C@H]1[C@@H]([C@@H](CCO)O[C@]12C(=O)N(Cc3ccccc3)c4ccc(cc42)N5C(=O)c6ccccc6Oc7ccccc57)[Si](C)(C)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 N05 compound treatment -0.1 -0.0789 -0.19 0.143 0.152 0.42 0.1 0.135137305699482 0.278400777288785 0.2946 0.5507 3052653 PK04_130258 OCCOc1cccc(c1)[C@@H]2[C@@H](C[C@H]3N2C(=O)CNC3=O)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccccc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 N06 compound treatment 0.2 0.221 0.52 0.038 0.0469 0.13 0.25 0.285137305699482 0.587420676547277 0.7139 0.8979 3221385 PK04_130259 C[C@H]1[C@@H]([C@@H](CCO)O[C@]12C(=O)N(CC=C)c3ccc(cc32)N4C(=O)c5cccc6cccc4c56)[Si](C)(C)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 N07 compound treatment -0.187 -0.166 -0.39 -0.125 -0.116 -0.32 2.28 2.31513730569948 2.97529614219619 1.3084 0.4336 3052758 PK04_130260 CC(C)C[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCN(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 N08 compound treatment 0.214 0.235 0.55 0.125 0.134 0.37 -0.286 -0.250862694300518 -0.516810430136398 0.2334 0.2773 3221386 PK04_130261 C[C@H]1[C@@H]([C@@H](CCO)O[C@]12C(=O)N(Cc3ccc(cc3)N4CCCCC4=O)c5ccccc52)[Si](C)(C)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 N09 mock treatment -0.294 -0.273 -0.64 -0.08 -0.0711 -0.2 -0.565 -0.529862694300518 -1.09158744275719 -1.1136 -0.8691 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 N10 mock treatment -0.118 -0.0969 -0.23 -0.148 -0.139 -0.38 0.167 0.202137305699482 0.416429665624245 -0.1118 -0.1834 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 N11 compound treatment -0.062 -0.0409 -0.1 0.043 0.0519 0.14 0.0 0.0351373056994819 0.072387511116458 0.0687 0.3678 3176332 PK04_130262 CN(C)CCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)[C@H](CCCC[N+](C)(C)C)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 N12 compound treatment -0.25 -0.229 -0.54 -0.178 -0.169 -0.46 0.095 0.130137305699482 0.268100113980169 -0.4243 -0.5583 3221388 PK04_130263 C[C@H]1[C@@H]([C@@H](CCO)O[C@]12C(=O)N(Cc3ccccc3)c4ccc(NC(=O)C)cc42)[Si](C)(C)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 N13 mock treatment -0.15 -0.129 -0.3 0.563 0.572 1.57 0.143 0.178137305699482 0.366986481742886 0.9442 0.575 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 N14 mock treatment 0.632 0.653 1.54 0.063 0.0719 0.2 -0.25 -0.214862694300518 -0.442645654314361 0.7456 0.4628 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 N15 compound treatment -0.045 -0.0239 -0.06 0.0 0.00894 0.02 0.308 0.343137305699482 0.706908370927226 0.3899 0.5495 3176440 PK04_130264 CC(=O)NCCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)NCc4ccc(F)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 N16 compound treatment 0.19 0.211 0.5 0.19 0.199 0.55 0.045 0.0801373056994819 0.165093480894005 0.6977 0.9219 3221389 PK04_130265 C[C@@H]1[C@H]([C@H](CCO)O[C@@]12C(=O)N(Cc3cccc(c3)N4C(=O)c5cccc6cccc4c56)c7ccccc72)[Si](C)(C)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 N17 compound treatment -0.286 -0.265 -0.62 -0.077 -0.0681 -0.19 -0.269 -0.233862694300518 -0.481788174887103 -0.7459 -0.9214 3174818 PK04_130266 CN(C)CCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)[C@H](CCCCNC(=O)C)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 N18 compound treatment 0.214 0.235 0.55 0.2 0.209 0.57 0.037 0.0721373056994819 0.148612419600219 0.7366 0.9083 3221391 PK04_130267 C[C@H]1[C@@H]([C@@H](CCO)O[C@]12C(=O)N(Cc3ccccc3)c4ccc(cc42)N5CCOC5=O)[Si](C)(C)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 N19 compound treatment -0.154 -0.133 -0.31 0.087 0.0959 0.26 -0.29 -0.254862694300518 -0.525050960783292 -0.3314 -0.498 3052539 PK04_130268 CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCCN(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 N20 compound treatment 0.067 0.0881 0.21 -0.1 -0.0911 -0.25 -0.042 -0.00686269430051811 -0.0141380606759195 -0.0329 -0.1013 3221392 PK04_130269 C[C@@H]1[C@H]([C@H](CCO)O[C@@]12C(=O)N(Cc3ccccc3)c4ccc(cc42)N(C=O)c5ccccc5)[Si](C)(C)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 N21 compound treatment 0.067 0.0881 0.21 0.346 0.355 0.98 0.421 0.456137305699482 0.939703361701956 1.2253 0.8943 3052582 PK04_130270 CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccccc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 N22 compound treatment -0.059 -0.0379 -0.09 0.308 0.317 0.87 0.0 0.0351373056994819 0.072387511116458 0.4931 0.5614 3221394 PK04_130271 C[C@H](O)C(=O)Nc1ccc(CN2C(=O)[C@@]3(O[C@@H](CCO)[C@@H]([C@H]3C)[Si](C)(C)F)c4ccccc24)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 N23 compound treatment -0.062 -0.0409 -0.1 0.048 0.0569 0.16 -0.059 -0.0238626943005181 -0.0491603159252152 0.0064 0.0338 3052791 PK04_130272 CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccccc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 N24 compound treatment 0.632 0.653 1.54 0.025 0.0339 0.09 0.048 0.0831373056994819 0.171273878879175 1.0398 0.6714 3221396 PK04_130273 C[C@H]1[C@@H]([C@@H](CCO)O[C@]12C(=O)N(Cc3cccc(NC(=O)C)c3)c4ccccc42)[Si](C)(C)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 O01 mock treatment 0.1 0.121 0.28 -0.05 -0.0411 -0.11 0.071 0.106137305699482 0.21865693009881 0.2256 0.5993 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 O02 compound treatment 0.087 0.108 0.25 -0.333 -0.324 -0.89 -0.083 -0.0478626943005181 -0.0986034998065738 -0.4242 -0.4555 3211913 PK04_130274 CSc1ccc(NC(=O)O[C@H]([C@H](C)CCO)c2ccc(O)c3ccccc23)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 O03 mock treatment -0.12 -0.0989 -0.23 -0.077 -0.0681 -0.19 -0.091 -0.0558626943005181 -0.11508456110036 -0.3087 -0.9651 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 O04 mock treatment -0.143 -0.122 -0.29 -0.156 -0.147 -0.4 -0.177 -0.141862694300518 -0.292255970008562 -0.5676 -0.9867 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 O05 mock treatment -0.034 -0.0129 -0.03 0.065 0.0739 0.2 -0.136 -0.100862694300518 -0.207790530877907 -0.0202 -0.069 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 O06 mock treatment -0.1 -0.0789 -0.19 -0.31 -0.301 -0.83 -0.048 -0.0128626943005181 -0.0264988566462592 -0.6 -0.7074 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 O07 mock treatment 0.048 0.0691 0.16 0.241 0.25 0.69 -0.263 -0.227862694300518 -0.469427378916763 0.2194 0.2588 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 O08 mock treatment -0.062 -0.0409 -0.1 -0.295 -0.286 -0.79 -0.174 -0.138862694300518 -0.286075572023392 -0.6745 -0.8011 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 O09 mock treatment 0.063 0.0841 0.2 -0.097 -0.0881 -0.24 0.0 0.0351373056994819 0.072387511116458 0.0163 0.051 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 O10 mock treatment 0.4 0.421 0.99 -0.156 -0.147 -0.4 0.042 0.0771373056994819 0.158913082908836 0.4304 0.3979 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 O11 mock treatment 0.0 0.0211 0.05 -0.206 -0.197 -0.54 -0.071 -0.0358626943005181 -0.0738819078658945 -0.3266 -0.5952 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 O12 mock treatment 0.0 0.0211 0.05 -0.081 -0.0721 -0.2 -0.074 -0.0388626943005181 -0.0800623058510643 -0.1319 -0.6013 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 O13 mock treatment 0.097 0.118 0.28 0.211 0.22 0.6 0.071 0.106137305699482 0.21865693009881 0.6356 0.9077 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 O14 mock treatment -0.12 -0.0989 -0.23 -0.25 -0.241 -0.66 0.048 0.0831373056994819 0.171273878879175 -0.4178 -0.5782 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 O15 mock treatment 0.348 0.369 0.87 0.0 0.00894 0.02 -0.083 -0.0478626943005181 -0.0986034998065738 0.4586 0.5245 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 O16 mock treatment -0.222 -0.201 -0.47 -0.061 -0.0521 -0.14 0.222 0.257137305699482 0.529736962019025 -0.0496 -0.0685 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 O17 mock treatment 0.077 0.0981 0.23 -0.146 -0.137 -0.38 -0.116 -0.0808626943005181 -0.166587877643442 -0.1803 -0.382 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 O18 mock treatment -0.207 -0.186 -0.44 0.143 0.152 0.42 -0.306 -0.270862694300518 -0.558013083370864 -0.3336 -0.4055 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 O19 mock treatment 0.273 0.294 0.69 0.097 0.106 0.29 -0.174 -0.138862694300518 -0.286075572023392 0.4024 0.5009 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 O20 mock treatment 0.0 0.0211 0.05 0.0 0.00894 0.02 0.074 0.109137305699482 0.22483732808398 0.1727 0.7457 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 O21 mock treatment 0.0 0.0211 0.05 0.033 0.0419 0.12 0.0 0.0351373056994819 0.072387511116458 0.137 0.9457 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 O22 mock treatment -0.053 -0.0319 -0.08 -0.163 -0.154 -0.42 -0.05 -0.0148626943005181 -0.0306191219697057 -0.3054 -0.7086 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 O23 mock treatment 0.176 0.197 0.46 -0.178 -0.169 -0.46 -0.031 0.0041373056994819 0.00852339860303651 0.0045 0.0068 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 O24 mock treatment 0.0 0.0211 0.05 -0.029 -0.0201 -0.06 0.231 0.266137305699482 0.548278155974534 0.3134 0.5665 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 P01 compound treatment 1.2 1.22 2.62 3.13 3.14 4.32 1.344 1.37913730569948 2.44068935018618 5.4187 0.9652 3175838 PK04_130275 NCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)[C@H](CCCCN)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 P02 compound treatment -0.125 -0.104 -0.24 0.321 0.33 0.91 0.441 0.476137305699482 0.980906014936422 0.9487 0.6986 3221398 PK04_130276 C[C@@H]1[C@H]([C@H](CCO)O[C@@]12C(=O)N(Cc3ccc(cc3)N4CCCCC4=O)c5ccccc52)[Si](C)(C)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 P03 compound treatment 0.154 0.175 0.41 12.594 12.6 5.59 0.6 0.635137305699482 1.30846710815042 4.2231 0.7332 3052740 PK04_130277 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccccc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 P04 compound treatment -0.182 -0.161 -0.38 -0.318 -0.309 -0.85 -0.212 -0.176862694300518 -0.364360613168876 -0.9192 -0.9205 3221399 PK04_130278 C[C@@H]1[C@H]([C@H](CCO)O[C@@]12C(=O)N(Cc3cccc(NC(=O)C)c3)c4ccccc42)[Si](C)(C)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 P05 compound treatment 0.472 0.493 1.16 -0.206 -0.197 -0.54 -0.079 -0.0438626943005181 -0.0903629691596807 0.305 0.2376 3176784 PK04_130279 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccccc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 P06 compound treatment 0.033 0.0541 0.13 0.103 0.112 0.31 -0.255 -0.219862694300518 -0.452946317622977 -0.0104 -0.0185 3221400 PK04_130280 C[C@@H]1[C@H]([C@H](CCO)O[C@@]12C(=O)N(Cc3ccccc3)c4ccc(cc42)N5C(=O)c6ccccc6Oc7ccccc57)[Si](C)(C)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 P07 compound treatment -0.262 -0.241 -0.57 0.531 0.54 1.48 0.28 0.315137305699482 0.649224656398975 0.9042 0.527 3052752 PK04_130281 CC(=O)NCCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCC[N+](C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 P08 compound treatment 0.095 0.116 0.27 0.0 0.00894 0.02 0.171 0.206137305699482 0.424670196271138 0.4171 0.825 3221401 PK04_130282 C[C@@H]1[C@H]([C@H](CCO)O[C@@]12C(=O)N(Cc3ccccc3)c4ccc(cc42)N5CCC5=O)[Si](C)(C)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 P09 compound treatment -0.105 -0.0839 -0.2 0.0 0.00894 0.02 0.029 0.0641373056994819 0.132131358306433 -0.0235 -0.0982 3052788 PK04_130283 CC(C)C[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCC[N+](C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 P10 compound treatment 0.095 0.116 0.27 0.0 0.00894 0.02 0.265 0.300137305699482 0.618322666473126 0.5289 0.7819 3221402 PK04_130284 C[C@@H]1[C@H]([C@H](CCO)O[C@@]12C(=O)N(Cc3cccc(c3)N4CCCCC4=O)c5ccccc52)[Si](C)(C)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 P11 mock treatment -0.333 -0.312 -0.73 0.041 0.0499 0.14 -0.457 -0.421862694300518 -0.869093115291078 -0.8461 -0.7386 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 P12 mock treatment 0.0 0.0211 0.05 -0.243 -0.234 -0.64 0.219 0.254137305699482 0.523556564033855 -0.0404 -0.0486 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 P13 compound treatment 0.292 0.313 0.74 0.667 0.676 1.86 0.385 0.420137305699482 0.865538585879919 1.9973 0.9173 3052846 PK04_130285 C[N+](C)(C)CCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)CNC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 P14 compound treatment -0.074 -0.0529 -0.12 -0.167 -0.158 -0.43 0.172 0.207137305699482 0.426730328932861 -0.0762 -0.1226 3221404 PK04_130286 C[C@H](O)C(=O)Nc1cccc(CN2C(=O)[C@]3(O[C@H](CCO)[C@H]([C@@H]3C)[Si](C)(C)F)c4ccccc24)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 P15 compound treatment -0.071 -0.0499 -0.12 -0.067 -0.0581 -0.16 -0.026 0.0091373056994819 0.0188240619116529 -0.149 -0.7489 3052836 PK04_130287 C[N+](C)(C)CCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)[C@@H]4CCCN4C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 P16 compound treatment 0.12 0.141 0.33 0.075 0.0839 0.23 -0.173 -0.137862694300518 -0.284015439361668 0.1609 0.3256 3221406 PK04_130288 C[C@H]1[C@@H]([C@@H](CCO)O[C@]12C(=O)N(Cc3cccc(c3)N4CCCCC4=O)c5ccccc52)[Si](C)(C)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 P17 compound treatment 0.167 0.188 0.44 0.143 0.152 0.42 -0.033 0.0021373056994819 0.00440313327958996 0.4991 0.8203 3176730 PK04_130289 C[N+](C)(C)CCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)[C@H](CCCC[N+](C)(C)C)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 P18 compound treatment 0.182 0.203 0.48 0.222 0.231 0.63 -0.255 -0.219862694300518 -0.452946317622977 0.3807 0.4164 3221407 PK04_130290 C[C@H](O)C(=O)Nc1ccc(CN2C(=O)[C@]3(O[C@H](CCO)[C@H]([C@@H]3C)[Si](C)(C)F)c4ccccc24)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 P19 compound treatment 0.156 0.177 0.42 0.056 0.0649 0.18 -0.371 -0.335862694300518 -0.691921706382877 -0.0559 -0.0676 3052799 PK04_130291 C[N+](C)(C)CCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)[C@H](Cc4ccccc4)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 P20 compound treatment 0.318 0.339 0.8 0.069 0.0779 0.21 0.31 0.345137305699482 0.711028636250673 0.9947 0.9127 3221408 PK04_130292 COc1ccc(cc1)C(=O)Nc2ccc(CN3C(=O)[C@]4(O[C@H](CCO)[C@H]([C@@H]4C)[Si](C)(C)F)c5ccccc35)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 P21 compound treatment -0.095 -0.0739 -0.17 0.111 0.12 0.33 -0.278 -0.242862694300518 -0.500329368842612 -0.1989 -0.3189 3176730 PK04_130293 C[N+](C)(C)CCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)[C@H](CCCC[N+](C)(C)C)NC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 P22 compound treatment -0.1 -0.0789 -0.19 0.333 0.342 0.94 0.048 0.0831373056994819 0.171273878879175 0.5342 0.5491 3221410 PK04_130294 C[C@@H]1[C@H]([C@H](CCO)O[C@@]12C(=O)N(CC=C)c3ccc(cc32)N4CCC4=O)[Si](C)(C)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 P23 compound treatment -0.455 -0.434 -1.02 -0.024 -0.0151 -0.04 -0.593 -0.557862694300518 -1.14927115728544 -1.2767 -0.8303 3176786 PK04_130295 NCCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2130 P24 compound treatment 0.167 0.188 0.44 0.03 0.0389 0.11 0.147 0.182137305699482 0.375227012389779 0.5339 0.905 3221411 PK04_130296 C[C@H]1[C@@H]([C@@H](CCO)O[C@]12C(=O)N(Cc3cccc(c3)N4C(=O)COc5ccccc45)c6ccccc62)[Si](C)(C)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 A01 compound treatment -0.207 -0.186 -0.44 -0.059 -0.0501 -0.14 0.171 0.206137305699482 0.424670196271138 -0.0867 -0.1387 3213058 Ald1-H_000001 NNC(=O)CCCCCCC(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 A02 compound treatment -0.267 -0.246 -0.58 0.125 0.134 0.37 0.371 0.406137305699482 0.836696728615793 0.3616 0.3343 3213059 Ald1-H_000002 NNC(=O)CCCCCCC(=O)Nc1ccccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 A03 compound treatment -0.353 -0.332 -0.78 0.118 0.127 0.35 0.214 0.249137305699482 0.513255900725239 0.047 0.0471 3213060 Ald1-H_000003 ONC(=O)CCCCCCC(=O)N/N=C/c1ccccc1OCC=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 A04 compound treatment 0.019 0.0401 0.09 0.4 0.409 1.12 -0.2 -0.164862694300518 -0.339639021228197 0.5071 0.4306 3213062 Ald1-H_000004 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccccc2OCC=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 A05 compound treatment -0.211 -0.19 -0.45 -0.13 -0.121 -0.33 -0.316 -0.280862694300518 -0.578614409988097 -0.784 -0.9762 3213064 Ald1-H_000005 COc1ccc(/C=N/NC(=O)CCCCCCC(=O)NO)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 A06 compound treatment -0.263 -0.242 -0.57 -0.2 -0.191 -0.52 0.475 0.510137305699482 1.05095052543501 -0.0249 -0.019 3213066 Ald1-H_000006 COc1ccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 A07 compound treatment 0.647 0.668 1.57 0.05 0.0589 0.16 0.913 0.948137305699482 1.95328863126981 2.1287 0.8473 3213068 Ald1-H_000007 ONC(=O)CCCCCCC(=O)N/N=C/c1ccccc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 A08 compound treatment -0.187 -0.166 -0.39 -0.273 -0.264 -0.73 -0.048 -0.0128626943005181 -0.0264988566462592 -0.6595 -0.8001 3213070 Ald1-H_000008 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 A09 compound treatment -0.292 -0.271 -0.64 -0.136 -0.127 -0.35 -0.333 -0.297862694300518 -0.613636665237392 -0.9238 -0.9713 3213072 Ald1-H_000009 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc2OCCOc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 A10 compound treatment 0.0 0.0211 0.05 -0.036 -0.0271 -0.07 0.0 0.0351373056994819 0.072387511116458 0.0276 0.2395 3213074 Ald1-H_000010 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc3OCCOc3c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 A11 compound treatment 0.143 0.164 0.39 -0.138 -0.129 -0.35 10.158 10.1931373056995 4.09405320626791 2.3819 0.5771 3213076 Ald1-H_000011 ONC(=O)CCCCCCC(=O)N/N=C/COCc1ccccc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 A12 compound treatment -0.111 -0.0899 -0.21 -0.158 -0.149 -0.41 -0.056 -0.0208626943005181 -0.0429799179400454 -0.3834 -0.8281 3213078 Ald1-H_000012 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/COCc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 A13 mock treatment -0.08 -0.0589 -0.14 0.056 0.0649 0.18 -0.179 -0.143862694300518 -0.296376235332008 -0.1481 -0.3973 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 A14 mock treatment 0.233 0.254 0.6 0.063 0.0719 0.2 -0.12 -0.0848626943005181 -0.174828408290335 0.3583 0.5484 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 A15 compound treatment -0.097 -0.0759 -0.18 0.063 0.0719 0.2 0.129 0.164137305699482 0.33814462447876 0.2063 0.4793 3213080 Ald1-H_000013 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(cc1)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 A16 compound treatment 0.283 0.304 0.72 -0.1 -0.0911 -0.25 -0.182 -0.146862694300518 -0.302556633317178 0.0939 0.1151 3213082 Ald1-H_000014 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc(cc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 A17 compound treatment 0.0 0.0211 0.05 0.32 0.329 0.9 -0.228 -0.192862694300518 -0.397322735756449 0.3211 0.3248 3213084 Ald1-H_000015 ONC(=O)CCCCCCC(=O)N/N=C/c1ccccc1Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 A18 compound treatment -0.222 -0.201 -0.47 -0.12 -0.111 -0.31 -0.04 -0.0048626943005181 -0.010017795352473 -0.4548 -0.8084 3213086 Ald1-H_000016 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccccc2Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 A19 compound treatment 0.0 0.0211 0.05 -0.182 -0.173 -0.48 -0.094 -0.0588626943005181 -0.12126495908553 -0.3159 -0.6404 3213088 Ald1-H_000017 ONC(=O)CCCCCCC(=O)N/N=C/c1cccc(Br)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 A20 compound treatment 0.063 0.0841 0.2 -0.19 -0.181 -0.5 -0.187 -0.151862694300518 -0.312857296625794 -0.3536 -0.5702 3213090 Ald1-H_000018 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2cccc(Br)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 A21 compound treatment -0.353 -0.332 -0.78 -0.048 -0.0391 -0.11 -0.042 -0.00686269430051811 -0.0141380606759195 -0.5209 -0.6608 3213092 Ald1-H_000019 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(Br)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 A22 compound treatment 0.143 0.164 0.39 0.391 0.4 1.1 -0.292 -0.256862694300518 -0.529171226106738 0.5519 0.4314 3213094 Ald1-H_000020 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc(Br)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 A23 compound treatment 0.214 0.235 0.55 -0.136 -0.127 -0.35 0.565 0.600137305699482 1.23636246499011 0.8316 0.5945 3213096 Ald1-H_000021 ONC(=O)CCCCCCC(=O)N/N=C/C(=C/c1ccccc1)/Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 A24 compound treatment -0.211 -0.19 -0.45 0.105 0.114 0.31 -0.19 -0.154862694300518 -0.319037694610964 -0.2613 -0.4135 3213098 Ald1-H_000022 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/C(=C/c2ccccc2)/Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 B01 compound treatment 0.194 0.215 0.51 0.5 0.509 1.4 0.177 0.212137305699482 0.437030992241478 1.3519 0.8721 3213100 Ald1-H_000023 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2c(O)ccc3ccccc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 B02 compound treatment -0.083 -0.0619 -0.15 -0.2 -0.191 -0.52 0.172 0.207137305699482 0.426730328932861 -0.1408 -0.2034 3213102 Ald1-H_000024 ONC(=O)CCCCCCC(=O)N/N=C/c1c(O)ccc2ccccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 B03 compound treatment 0.333 0.354 0.83 0.471 0.48 1.32 0.0 0.0351373056994819 0.072387511116458 1.2841 0.8224 3213104 Ald1-H_000025 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc(O)c3ccccc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 B04 compound treatment -0.292 -0.271 -0.64 -0.1 -0.0911 -0.25 -0.333 -0.297862694300518 -0.613636665237392 -0.8666 -0.9427 3213106 Ald1-H_000026 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(O)c2ccccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 B05 compound treatment -0.087 -0.0659 -0.15 0.276 0.285 0.78 -0.154 -0.118862694300518 -0.244872918788926 0.2212 0.2649 3213108 Ald1-H_000027 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc([N+](=O)[O-])c(O)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 B06 compound treatment -0.095 -0.0739 -0.17 -0.13 -0.121 -0.33 -0.1 -0.0648626943005181 -0.133625755055869 -0.3695 -0.9276 3213110 Ald1-H_000028 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc([N+](=O)[O-])c(O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 B07 compound treatment 0.037 0.0581 0.14 0.0 0.00894 0.02 -0.125 -0.0898626943005181 -0.185129071598951 -0.0138 -0.0595 3213112 Ald1-H_000029 Oc1ccc([N+](=O)[O-])c(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 B08 compound treatment -0.214 -0.193 -0.45 -0.214 -0.205 -0.56 -0.298 -0.262862694300518 -0.541532022077078 -0.8999 -0.9959 3213114 Ald1-H_000030 ONC(=O)CCCCCCC(=O)N/N=C/c1cc(O)ccc1[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 B09 compound treatment 0.067 0.0881 0.21 -0.179 -0.17 -0.47 -0.214 -0.178862694300518 -0.368480878492323 -0.3628 -0.5758 3213116 Ald1-H_000031 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc(cc2)n3ccnc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 B10 compound treatment 0.0 0.0211 0.05 -0.04 -0.0311 -0.09 0.176 0.211137305699482 0.434970859579754 0.2305 0.5169 3213118 Ald1-H_000032 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(cc1)n2ccnc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 B11 compound treatment 0.125 0.146 0.34 0.042 0.0509 0.14 0.0 0.0351373056994819 0.072387511116458 0.3211 0.8491 3213120 Ald1-H_000033 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2c[nH]c3ccccc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 B12 compound treatment 0.368 0.389 0.92 -0.054 -0.0451 -0.12 0.318 0.353137305699482 0.727509697544459 0.877 0.7459 3213122 Ald1-H_000034 ONC(=O)CCCCCCC(=O)N/N=C/c1c[nH]c2ccccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 B13 mock treatment -0.182 -0.161 -0.38 0.063 0.0719 0.2 -0.216 -0.180862694300518 -0.372601143815769 -0.3195 -0.5638 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 B14 mock treatment -0.174 -0.153 -0.36 -0.059 -0.0501 -0.14 -0.364 -0.328862694300518 -0.677500777750814 -0.6782 -0.8703 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 B15 compound treatment 0.045 0.0661 0.16 0.056 0.0649 0.18 -0.16 -0.124862694300518 -0.257233714759266 0.0443 0.1268 3213124 Ald1-H_000035 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc(I)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 B16 compound treatment 0.0 0.0211 0.05 0.143 0.152 0.42 0.053 0.0881373056994819 0.181574542187792 0.3746 0.8178 3213126 Ald1-H_000036 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(I)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 B17 compound treatment -0.357 -0.336 -0.79 -0.037 -0.0281 -0.08 0.083 0.118137305699482 0.24337852203949 -0.3602 -0.4338 3213128 Ald1-H_000037 C/C=C(/C)\C=N\NC(=O)CCCCCCC(=O)Nc1ccccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 B18 compound treatment -0.059 -0.0379 -0.09 -0.143 -0.134 -0.37 0.0 0.0351373056994819 0.072387511116458 -0.2223 -0.5762 3213130 Ald1-H_000038 C/C=C(/C)\C=N\NC(=O)CCCCCCC(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 B19 compound treatment -0.1 -0.0789 -0.19 -0.107 -0.0981 -0.27 0.667 0.702137305699482 1.44649599648588 0.5724 0.386 3213132 Ald1-H_000039 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccccc2[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 B20 compound treatment -0.214 -0.193 -0.45 -0.208 -0.199 -0.55 -0.415 -0.379862694300518 -0.782567543498701 -1.0296 -0.974 3213134 Ald1-H_000040 ONC(=O)CCCCCCC(=O)N/N=C/c1ccccc1[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 B21 compound treatment -0.062 -0.0409 -0.1 0.042 0.0509 0.14 0.0 0.0351373056994819 0.072387511116458 0.0671 0.3634 3213136 Ald1-H_000041 Cc1ccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)o1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 B22 compound treatment -0.25 -0.229 -0.54 -0.125 -0.116 -0.32 -0.176 -0.140862694300518 -0.290195837346838 -0.6625 -0.9605 3213138 Ald1-H_000042 Cc1ccc(/C=N/NC(=O)CCCCCCC(=O)NO)o1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 B23 compound treatment -0.118 -0.0969 -0.23 -0.061 -0.0521 -0.14 -0.444 -0.408862694300518 -0.842311390688676 -0.7005 -0.7922 3213140 Ald1-H_000043 Cc1[nH]cnc1/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 B24 compound treatment -0.048 -0.0269 -0.06 -0.114 -0.105 -0.29 -0.048 -0.0128626943005181 -0.0264988566462592 -0.2185 -0.7363 3213142 Ald1-H_000044 Cc1[nH]cnc1/C=N/NC(=O)CCCCCCC(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 C01 compound treatment -0.455 -0.434 -1.02 -0.556 -0.547 -1.5 -0.269 -0.233862694300518 -0.481788174887103 -1.7353 -0.9232 3213144 Ald1-H_000045 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(Br)o1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 C02 compound treatment -0.292 -0.271 -0.64 0.433 0.442 1.21 0.125 0.160137305699482 0.329904093831867 0.5237 0.3713 3213146 Ald1-H_000046 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc(Br)o2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 C03 compound treatment -0.091 -0.0699 -0.16 -0.025 -0.0161 -0.04 -0.241 -0.205862694300518 -0.424104460358851 -0.3652 -0.7992 3213148 Ald1-H_000047 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(O)cc1Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 C04 compound treatment -0.103 -0.0819 -0.19 0.394 0.403 1.11 -0.058 -0.0228626943005181 -0.0471001832634919 0.5008 0.4453 3213150 Ald1-H_000048 Oc1ccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c(Br)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 C05 compound treatment 0.167 0.188 0.44 0.382 0.391 1.07 -0.261 -0.225862694300518 -0.465307113593317 0.607 0.4851 3213152 Ald1-H_000049 ONC(=O)CCCCCCC(=O)N/N=C/c1cc(O)ccc1Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 C06 compound treatment -0.16 -0.139 -0.33 0.412 0.421 1.16 -0.029 0.0061373056994819 0.0126436639264831 0.4865 0.4047 3213154 Ald1-H_000050 Oc1ccc(Br)c(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 C07 compound treatment -0.28 -0.259 -0.61 -0.167 -0.158 -0.43 -0.2 -0.164862694300518 -0.339639021228197 -0.7984 -0.9719 3213156 Ald1-H_000051 COc1cc(Br)cc(/C=N/NC(=O)CCCCCCC(=O)NO)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 C08 compound treatment -0.118 -0.0969 -0.23 -0.281 -0.272 -0.75 0.0 0.0351373056994819 0.072387511116458 -0.5214 -0.6643 3213158 Ald1-H_000052 COc1cc(Br)cc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 C09 compound treatment 0.059 0.0801 0.19 -0.106 -0.0971 -0.27 0.0 0.0351373056994819 0.072387511116458 -0.0034 -0.0101 3213160 Ald1-H_000053 COc1ccc(Br)c(/C=N/NC(=O)CCCCCCC(=O)NO)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 C10 compound treatment -0.079 -0.0579 -0.14 0.262 0.271 0.74 0.048 0.0831373056994819 0.171273878879175 0.4501 0.58 3213162 Ald1-H_000054 COc1ccc(Br)c(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 C11 mock treatment 0.25 0.271 0.64 -0.195 -0.186 -0.51 -0.076 -0.0408626943005181 -0.0841825711745108 0.0245 0.0298 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 C12 mock treatment 0.2 0.221 0.52 0.194 0.203 0.56 0.0 0.0351373056994819 0.072387511116458 0.6641 0.8669 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 C13 compound treatment -0.1 -0.0789 -0.19 -0.053 -0.0441 -0.12 0.091 0.126137305699482 0.259859583333276 -0.027 -0.0791 3213164 Ald1-H_000055 COc1ccc(Br)cc1/C=N/NC(=O)CCCCCCC(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 C14 compound treatment 0.0 0.0211 0.05 -0.394 -0.385 -1.06 -0.08 -0.0448626943005181 -0.0924231018214039 -0.6355 -0.5977 3213166 Ald1-H_000056 COc1ccc(Br)cc1/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 C15 mock treatment 0.04 0.0611 0.14 0.091 0.0999 0.27 0.114 0.149137305699482 0.307242634552911 0.4189 0.9599 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 C16 mock treatment -0.2 -0.179 -0.42 0.103 0.112 0.31 -0.07 -0.0348626943005181 -0.0718217752041712 -0.1068 -0.203 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 C17 compound treatment 0.571 0.592 1.39 0.139 0.148 0.41 0.122 0.157137305699482 0.323723695846698 1.2258 0.8245 3213168 Ald1-H_000057 ONC(=O)CCCCCCC(=O)N/N=C/c1cc2OCOc2cc1Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 C18 compound treatment 0.182 0.203 0.48 -0.097 -0.0881 -0.24 -0.04 -0.0048626943005181 -0.010017795352473 0.1304 0.2434 3213170 Ald1-H_000058 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2cc3OCOc3cc2Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 C19 compound treatment 0.167 0.188 0.44 0.179 0.188 0.52 0.0 0.0351373056994819 0.072387511116458 0.5954 0.8706 3213172 Ald1-H_000059 ONC(=O)CCCCCCC(=O)N/N=C/c1cccnc1Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 C20 compound treatment -0.118 -0.0969 -0.23 -0.029 -0.0201 -0.06 -0.033 0.0021373056994819 0.00440313327958996 -0.1609 -0.6859 3213174 Ald1-H_000060 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2cccnc2Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 C21 compound treatment 0.0 0.0211 0.05 -0.107 -0.0981 -0.27 -0.177 -0.141862694300518 -0.292255970008562 -0.2956 -0.7379 3213176 Ald1-H_000061 ONC(=O)CCCCCCC(=O)N/N=C/c1ccncc1Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 C22 compound treatment 0.063 0.0841 0.2 0.262 0.271 0.74 0.0 0.0351373056994819 0.072387511116458 0.5859 0.7572 3213178 Ald1-H_000062 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccncc2Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 C23 compound treatment -0.437 -0.416 -0.98 -0.125 -0.116 -0.32 -0.143 -0.107862694300518 -0.22221145950997 -0.8773 -0.8333 3213180 Ald1-H_000063 ONC(=O)CCCCCCC(=O)N/N=C/c1cc(Br)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 C24 compound treatment 0.063 0.0841 0.2 0.122 0.131 0.36 -0.25 -0.214862694300518 -0.442645654314361 0.0664 0.11 3213182 Ald1-H_000064 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2cc(Br)ccc2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 D01 compound treatment 0.24 0.261 0.61 -0.045 -0.0361 -0.1 0.074 0.109137305699482 0.22483732808398 0.4273 0.6458 3213184 Ald1-H_000065 Cc1ccsc1/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 D02 compound treatment -0.333 -0.312 -0.73 -0.258 -0.249 -0.68 0.0 0.0351373056994819 0.072387511116458 -0.7769 -0.7723 3213186 Ald1-H_000066 Cc1ccsc1/C=N/NC(=O)CCCCCCC(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 D03 compound treatment 0.032 0.0531 0.12 -0.226 -0.217 -0.6 -0.312 -0.276862694300518 -0.570373879341204 -0.6015 -0.7207 3213188 Ald1-H_000067 CC1(C)[C@@H]2C[C@H]1C(=CC2)/C=N/NC(=O)CCCCCCC(=O)Nc3ccccc3O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 D04 compound treatment -0.25 -0.229 -0.54 0.0 0.00894 0.02 -0.372 -0.336862694300518 -0.6939818390446 -0.6973 -0.7936 3213190 Ald1-H_000068 CC1(C)[C@@H]2C[C@H]1C(=CC2)/C=N/NC(=O)CCCCCCC(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 D05 compound treatment 0.207 0.228 0.54 -0.059 -0.0501 -0.14 -0.118 -0.0828626943005181 -0.170708142966888 0.1319 0.2275 3213192 Ald1-H_000069 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2cccc3ccccc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 D06 compound treatment 0.273 0.294 0.69 -0.171 -0.162 -0.45 -0.02 0.0151373056994819 0.0311848578819925 0.1604 0.1948 3213194 Ald1-H_000070 ONC(=O)CCCCCCC(=O)N/N=C/c1cccc2ccccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 D07 compound treatment 0.269 0.29 0.68 0.087 0.0959 0.26 -0.118 -0.0828626943005181 -0.170708142966888 0.4477 0.5959 3213196 Ald1-H_000071 COc1cc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c(cc1OC)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 D08 compound treatment -0.048 -0.0269 -0.06 -0.276 -0.267 -0.73 -0.171 -0.135862694300518 -0.279895174038222 -0.6218 -0.7891 3213198 Ald1-H_000072 COc1cc(/C=N/NC(=O)CCCCCCC(=O)NO)c(cc1OC)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 D09 compound treatment 0.056 0.0771 0.18 -0.077 -0.0681 -0.19 -0.267 -0.231862694300518 -0.477667909563656 -0.279 -0.5128 3213200 Ald1-H_000073 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc3ccccc3c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 D10 compound treatment 0.0 0.0211 0.05 0.0 0.00894 0.02 -0.146 -0.110862694300518 -0.22839185749514 -0.089 -0.3787 3213202 Ald1-H_000074 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc2ccccc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 D11 mock treatment 0.15 0.171 0.4 -0.176 -0.167 -0.46 0.222 0.257137305699482 0.529736962019025 0.2732 0.338 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 D12 mock treatment 0.0 0.0211 0.05 0.032 0.0409 0.11 0.034 0.0691373056994819 0.142432021615049 0.1759 0.9346 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 D13 compound treatment 0.038 0.0591 0.14 0.048 0.0569 0.16 0.077 0.112137305699482 0.23101772606915 0.304 0.9751 3213204 Ald1-H_000075 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc(s2)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 D14 compound treatment 0.136 0.157 0.37 -0.2 -0.191 -0.52 0.313 0.348137305699482 0.717209034235843 0.3244 0.337 3213206 Ald1-H_000076 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(s1)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 D15 mock treatment -0.321 -0.3 -0.71 -0.278 -0.269 -0.74 -0.125 -0.0898626943005181 -0.185129071598951 -0.941 -0.9061 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 D16 mock treatment -0.036 -0.0149 -0.04 -0.059 -0.0501 -0.14 -0.059 -0.0238626943005181 -0.0491603159252152 -0.128 -0.8522 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 D17 compound treatment 0.577 0.598 1.41 0.0 0.00894 0.02 -0.205 -0.169862694300518 -0.349939684536813 0.6245 0.4307 3213208 Ald1-H_000077 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2c(F)c(F)c(F)c(F)c2F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 D18 compound treatment -0.091 -0.0699 -0.16 -0.471 -0.462 -1.27 -0.386 -0.350862694300518 -0.722823696308726 -1.2452 -0.847 3213210 Ald1-H_000078 ONC(=O)CCCCCCC(=O)N/N=C/c1c(F)c(F)c(F)c(F)c1F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 D19 compound treatment -0.095 -0.0739 -0.17 0.353 0.362 0.99 -0.172 -0.136862694300518 -0.281955306699945 0.3111 0.2967 3213212 Ald1-H_000079 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/CCC=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 D20 compound treatment -0.4 -0.379 -0.89 -0.207 -0.198 -0.54 -0.343 -0.307862694300518 -0.634237991854625 -1.195 -0.978 3213214 Ald1-H_000080 ONC(=O)CCCCCCC(=O)N/N=C/CCC=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 D21 compound treatment -0.278 -0.257 -0.6 -0.143 -0.134 -0.37 -0.306 -0.270862694300518 -0.558013083370864 -0.8837 -0.9806 3213216 Ald1-H_000081 CC(=C)[C@H]1CCC(=CC1)/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 D22 compound treatment -0.158 -0.137 -0.32 -0.344 -0.335 -0.92 -0.444 -0.408862694300518 -0.842311390688676 -1.2038 -0.9341 3213218 Ald1-H_000082 CC(=C)[C@H]1CCC(=CC1)/C=N/NC(=O)CCCCCCC(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 D23 compound treatment 0.043 0.0641 0.15 -0.31 -0.301 -0.83 0.0 0.0351373056994819 0.072387511116458 -0.3487 -0.4132 3213220 Ald1-H_000083 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2cccc(Oc3ccccc3)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 D24 compound treatment 0.111 0.132 0.31 0.143 0.152 0.42 -0.037 -0.0018626943005181 -0.00383739736730313 0.4183 0.8036 3213222 Ald1-H_000084 ONC(=O)CCCCCCC(=O)N/N=C/c1cccc(Oc2ccccc2)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 E01 mock treatment -0.281 -0.26 -0.61 0.0 0.00894 0.02 0.235 0.270137305699482 0.556518686621428 -0.0175 -0.0211 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 E02 mock treatment -0.028 -0.00688 -0.02 -0.067 -0.0581 -0.16 -0.205 -0.169862694300518 -0.349939684536813 -0.3035 -0.7884 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 E03 compound treatment -0.359 -0.338 -0.79 -0.176 -0.167 -0.46 -0.333 -0.297862694300518 -0.613636665237392 -1.0782 -0.9765 3213224 Ald1-H_000085 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(Br)s1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 E04 compound treatment -0.231 -0.21 -0.49 0.111 0.12 0.33 -0.2 -0.164862694300518 -0.339639021228197 -0.2909 -0.4253 3213226 Ald1-H_000086 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc(Br)s2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 E05 compound treatment -0.2 -0.179 -0.42 0.304 0.313 0.86 -0.132 -0.0968626943005181 -0.199550000231014 0.1383 0.1414 3213228 Ald1-H_000087 COc1cc(/C=N/NC(=O)CCCCCCC(=O)NO)c(Br)cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 E06 compound treatment -0.235 -0.214 -0.5 0.185 0.194 0.53 0.071 0.106137305699482 0.21865693009881 0.1434 0.1875 3213230 Ald1-H_000088 COc1cc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c(Br)cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 E07 compound treatment -0.406 -0.385 -0.91 -0.136 -0.127 -0.35 -0.204 -0.168862694300518 -0.34787955187509 -0.9252 -0.8975 3213232 Ald1-H_000089 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(OCc2ccccc2)cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 E08 compound treatment 0.167 0.188 0.44 0.0 0.00894 0.02 -0.227 -0.191862694300518 -0.395262603094725 0.0415 0.0699 3213234 Ald1-H_000090 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc(OCc3ccccc3)cc2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 E09 mock treatment 0.471 0.492 1.16 0.083 0.0919 0.25 -0.304 -0.268862694300518 -0.553892818047417 0.4945 0.378 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 E10 mock treatment 0.067 0.0881 0.21 0.0 0.00894 0.02 -0.233 -0.197862694300518 -0.407623399065065 -0.1015 -0.2216 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 E11 compound treatment -0.4 -0.379 -0.89 -0.04 -0.0311 -0.09 -0.433 -0.397862694300518 -0.81964993140972 -1.0371 -0.8543 3213236 Ald1-H_000091 CC(C)(C)OC(=O)NC1(CCCC1)/C=N/NC(=O)CCCCCCC(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 E12 compound treatment -0.053 -0.0319 -0.08 -0.056 -0.0471 -0.13 -0.381 -0.345862694300518 -0.71252303300011 -0.5293 -0.7271 3213238 Ald1-H_000092 CC(C)(C)OC(=O)NC1(CCCC1)/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 E13 compound treatment 0.259 0.28 0.66 0.063 0.0719 0.2 -0.347 -0.311862694300518 -0.642478522501518 0.1237 0.1314 3213240 Ald1-H_000093 CC(C)(C)OC(=O)N1CCC[C@H]1/C=N/NC(=O)CCCCCCC(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 E14 compound treatment -0.148 -0.127 -0.3 0.125 0.134 0.37 -0.093 -0.0578626943005181 -0.119204826423807 -0.0287 -0.0587 3213242 Ald1-H_000094 CC(C)(C)OC(=O)N1CCC[C@H]1/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 E15 compound treatment -0.44 -0.419 -0.99 -0.353 -0.344 -0.95 -0.496 -0.460862694300518 -0.949438289098286 -1.6629 -0.9998 3213244 Ald1-H_000095 CC(C)(C)OC(=O)Nc1cccc(/C=N/NC(=O)CCCCCCC(=O)NO)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 E16 compound treatment -0.037 -0.0159 -0.04 0.105 0.114 0.31 -0.254 -0.218862694300518 -0.450886184961254 -0.1011 -0.1838 3213246 Ald1-H_000096 CC(C)(C)OC(=O)Nc1cccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 E17 mock treatment -0.4 -0.379 -0.89 0.0 0.00894 0.02 -0.359 -0.323862694300518 -0.667200114442197 -0.8856 -0.7952 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 E18 mock treatment 0.333 0.354 0.83 -0.217 -0.208 -0.57 -0.231 -0.195862694300518 -0.403503133741618 -0.0821 -0.0754 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 E19 compound treatment -0.395 -0.374 -0.88 0.0 0.00894 0.02 0.222 0.257137305699482 0.529736962019025 -0.1878 -0.1828 3213248 Ald1-H_000097 ONC(=O)CCCCCCC(=O)N/N=C/c1cccc(c1)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 E20 compound treatment -0.222 -0.201 -0.47 0.273 0.282 0.77 -0.329 -0.293862694300518 -0.605396134590499 -0.1751 -0.1605 3213250 Ald1-H_000098 OC(=O)c1cccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 E21 compound treatment -0.133 -0.112 -0.26 -0.192 -0.183 -0.5 0.667 0.702137305699482 1.44649599648588 0.3928 0.2528 3213252 Ald1-H_000099 ONC(=O)CCCCCCC(=O)N/N=C/c1ccccc1C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 E22 compound treatment 0.188 0.209 0.49 0.045 0.0539 0.15 -0.062 -0.0268626943005181 -0.055340713910385 0.3376 0.6534 3213254 Ald1-H_000100 OC(=O)c1ccccc1/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 E23 compound treatment -0.8 -0.779 -1.83 -0.346 -0.337 -0.93 -0.957 -0.921862694300518 -1.89915944615272 -2.6891 -0.9615 3213256 Ald1-H_000101 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(cc1)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 E24 compound treatment 0.278 0.299 0.7 0.095 0.104 0.29 0.095 0.130137305699482 0.268100113980169 0.7259 0.9014 3213258 Ald1-H_000102 OC(=O)c1ccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 F01 mock treatment 0.211 0.232 0.55 0.118 0.127 0.35 0.146 0.181137305699482 0.373166879728056 0.7321 0.9791 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 F02 mock treatment 0.286 0.307 0.72 -0.059 -0.0501 -0.14 0.24 0.275137305699482 0.566819349930044 0.665 0.7161 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 F03 compound treatment -0.19 -0.169 -0.4 -0.059 -0.0501 -0.14 -0.125 -0.0898626943005181 -0.185129071598951 -0.4157 -0.9048 3213260 Ald1-H_000103 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2cn(c3ccccc23)S(=O)(=O)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 F04 compound treatment -0.033 -0.0119 -0.03 -0.036 -0.0271 -0.07 -0.105 -0.0698626943005181 -0.143926418364486 -0.1422 -0.8648 3213262 Ald1-H_000104 ONC(=O)CCCCCCC(=O)N/N=C/c1cn(c2ccccc12)S(=O)(=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 F05 compound treatment -0.357 -0.336 -0.79 -0.12 -0.111 -0.31 -0.083 -0.0478626943005181 -0.0986034998065738 -0.6893 -0.8083 3213264 Ald1-H_000105 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccccn2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 F06 compound treatment 0.045 0.0661 0.16 0.174 0.183 0.5 -0.077 -0.0418626943005181 -0.0862427038362341 0.3302 0.6193 3213266 Ald1-H_000106 ONC(=O)CCCCCCC(=O)N/N=C/c1ccccn1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 F07 compound treatment -0.286 -0.265 -0.62 -0.241 -0.232 -0.64 -0.175 -0.139862694300518 -0.288135704685115 -0.8943 -0.9544 3213268 Ald1-H_000107 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2cccnc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 F08 compound treatment 0.067 0.0881 0.21 0.0 0.00894 0.02 0.348 0.383137305699482 0.789313677396158 0.5896 0.7221 3213270 Ald1-H_000108 ONC(=O)CCCCCCC(=O)N/N=C/c1cccnc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 F09 mock treatment -0.062 -0.0409 -0.1 0.16 0.169 0.46 -0.2 -0.164862694300518 -0.339639021228197 0.0164 0.0281 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 F10 mock treatment -0.111 -0.0899 -0.21 0.083 0.0919 0.25 -0.125 -0.0898626943005181 -0.185129071598951 -0.0831 -0.2199 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 F11 compound treatment -0.176 -0.155 -0.36 -0.087 -0.0781 -0.21 -0.167 -0.131862694300518 -0.271654643391329 -0.491 -0.9771 3213272 Ald1-H_000109 Cc1ncc(CO)c(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 F12 compound treatment 0.158 0.179 0.42 -0.091 -0.0821 -0.23 -0.136 -0.100862694300518 -0.207790530877907 -0.0069 -0.0132 3213274 Ald1-H_000110 Cc1ncc(CO)c(/C=N/NC(=O)CCCCCCC(=O)NO)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 F13 compound treatment -0.059 -0.0379 -0.09 -0.111 -0.102 -0.28 0.203 0.238137305699482 0.490594441446283 0.0699 0.1222 3213276 Ald1-H_000111 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc[nH]2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 F14 compound treatment -0.25 -0.229 -0.54 0.294 0.303 0.83 -0.476 -0.440862694300518 -0.908235635863821 -0.3546 -0.2638 3213278 Ald1-H_000112 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc[nH]1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 F15 compound treatment 0.125 0.146 0.34 0.0 0.00894 0.02 -0.105 -0.0698626943005181 -0.143926418364486 0.1295 0.3469 3213280 Ald1-H_000113 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc(cc2)N3CCCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 F16 compound treatment -0.276 -0.255 -0.6 0.069 0.0779 0.21 -0.387 -0.351862694300518 -0.724883828970449 -0.641 -0.6644 3213282 Ald1-H_000114 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(cc1)N2CCCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 F17 mock treatment 0.0 0.0211 0.05 0.107 0.116 0.32 -0.111 -0.0758626943005181 -0.156287214334825 0.1224 0.3416 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 F18 mock treatment -0.182 -0.161 -0.38 0.25 0.259 0.71 0.318 0.353137305699482 0.727509697544459 0.6123 0.564 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 F19 compound treatment 0.143 0.164 0.39 -0.13 -0.121 -0.33 1.077 1.11213730569948 2.20960589014433 1.3066 0.5762 3213284 Ald1-H_000115 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccccc2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 F20 compound treatment 0.0 0.0211 0.05 -0.345 -0.336 -0.92 -0.5 -0.464862694300518 -0.957678819745179 -1.0574 -0.7942 3213286 Ald1-H_000116 ONC(=O)CCCCCCC(=O)N/N=C/c1ccccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 F21 compound treatment 0.188 0.209 0.49 0.043 0.0519 0.14 -0.118 -0.0828626943005181 -0.170708142966888 0.2679 0.4961 3213288 Ald1-H_000117 CCCCCCC/C=N/NC(=O)CCCCCCC(=O)Nc1ccccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 F22 compound treatment -0.35 -0.329 -0.77 0.04 0.0489 0.13 0.313 0.348137305699482 0.717209034235843 0.045 0.0423 3213290 Ald1-H_000118 CCCCCCC/C=N/NC(=O)CCCCCCC(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 F23 compound treatment 0.133 0.154 0.36 0.083 0.0919 0.25 0.143 0.178137305699482 0.366986481742886 0.5671 0.9872 3213292 Ald1-H_000119 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2nccs2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 F24 compound treatment 0.7 0.721 1.7 -0.062 -0.0531 -0.15 -0.167 -0.131862694300518 -0.271654643391329 0.7384 0.4283 3213294 Ald1-H_000120 ONC(=O)CCCCCCC(=O)N/N=C/c1nccs1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 G01 compound treatment -0.053 -0.0319 -0.08 -0.111 -0.102 -0.28 -0.222 -0.186862694300518 -0.384961939786109 -0.4275 -0.8866 3213296 Ald1-H_000121 ONC(=O)CCCCCCC(=O)N/N=C/c1ccccc1Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 G02 compound treatment -0.24 -0.219 -0.51 0.114 0.123 0.34 -0.167 -0.131862694300518 -0.271654643391329 -0.2591 -0.3849 3213298 Ald1-H_000122 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccccc2Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 G03 mock treatment 0.0 0.0211 0.05 -0.049 -0.0401 -0.11 0.207 0.242137305699482 0.498834972093176 0.2531 0.4932 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 G04 mock treatment -0.083 -0.0619 -0.15 -0.25 -0.241 -0.66 -0.254 -0.218862694300518 -0.450886184961254 -0.7268 -0.8924 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 G05 compound treatment 0.034 0.0551 0.13 -0.053 -0.0441 -0.12 0.267 0.302137305699482 0.622442931796572 0.3643 0.5629 3213300 Ald1-H_000123 ONC(=O)CCCCCCC(=O)N/N=C/c1cccnc1Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 G06 compound treatment 0.538 0.559 1.32 0.129 0.138 0.38 -0.12 -0.0848626943005181 -0.174828408290335 0.8773 0.6357 3213302 Ald1-H_000124 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2cccnc2Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 G07 compound treatment 0.043 0.0641 0.15 -0.034 -0.0251 -0.07 0.6 0.635137305699482 1.30846710815042 0.8028 0.6087 3213304 Ald1-H_000125 ONC(=O)CCCCCCC(=O)N/N=C/C=C/c1ccccc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 G08 compound treatment -0.059 -0.0379 -0.09 0.033 0.0419 0.12 -0.333 -0.297862694300518 -0.613636665237392 -0.3392 -0.5378 3213306 Ald1-H_000126 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/C=C/c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 G09 compound treatment -0.437 -0.416 -0.98 -0.275 -0.266 -0.73 -0.381 -0.345862694300518 -0.71252303300011 -1.3983 -0.9889 3213308 Ald1-H_000127 C[C@H](CCC=C(C)C)C/C=N/NC(=O)CCCCCCC(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 G10 compound treatment -0.067 -0.0459 -0.11 -0.171 -0.162 -0.45 -0.143 -0.107862694300518 -0.22221145950997 -0.4477 -0.8792 3213310 Ald1-H_000128 C[C@H](CCC=C(C)C)C/C=N/NC(=O)CCCCCCC(=O)Nc1ccccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 G11 compound treatment -0.375 -0.354 -0.83 -0.156 -0.147 -0.4 -0.393 -0.357862694300518 -0.737244624940789 -1.1396 -0.9632 3213312 Ald1-H_000129 C[C@@H](CCC=C(C)C)C/C=N/NC(=O)CCCCCCC(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 G12 compound treatment -0.125 -0.104 -0.24 -0.128 -0.119 -0.33 -0.318 -0.282862694300518 -0.582734675311543 -0.6664 -0.9365 3213313 Ald1-H_000130 C[C@@H](CCC=C(C)C)C/C=N/NC(=O)CCCCCCC(=O)Nc1ccccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 G13 compound treatment 0.053 0.0741 0.17 0.158 0.167 0.46 -0.034 0.00113730569948189 0.00234300061786669 0.3669 0.7476 3213314 Ald1-H_000131 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(C#N)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 G14 compound treatment -0.038 -0.0169 -0.04 0.469 0.478 1.31 -0.085 -0.0498626943005181 -0.10272376513002 0.676 0.5129 3213316 Ald1-H_000132 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc(C#N)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 G15 compound treatment -0.28 -0.259 -0.61 -0.333 -0.324 -0.89 -0.148 -0.112862694300518 -0.232512122818587 -0.9999 -0.9061 3213318 Ald1-H_000133 ONC(=O)CCCCCCC(=O)N/N=C/C1CCCCC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 G16 compound treatment -0.083 -0.0619 -0.15 -0.143 -0.134 -0.37 -0.054 -0.0188626943005181 -0.0388596526165988 -0.3192 -0.8019 3213320 Ald1-H_000134 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/C2CCCCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 G17 compound treatment 0.0 0.0211 0.05 0.057 0.0659 0.18 -0.323 -0.287862694300518 -0.59303533862016 -0.2091 -0.3361 3213322 Ald1-H_000135 COc1ccc(/C=N/NC(=O)CCCCCCC(=O)NO)cc1Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 G18 compound treatment -0.08 -0.0589 -0.14 0.452 0.461 1.27 0.0 0.0351373056994819 0.072387511116458 0.6931 0.5431 3213324 Ald1-H_000136 COc1ccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)cc1Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 G19 mock treatment -0.013 0.00812 0.02 0.207 0.216 0.59 -0.045 -0.0098626943005181 -0.0203184586610893 0.3419 0.5755 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 G20 mock treatment 0.0 0.0211 0.05 0.053 0.0619 0.17 0.125 0.160137305699482 0.329904093831867 0.3174 0.8475 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 G21 compound treatment -0.125 -0.104 -0.24 -0.036 -0.0271 -0.07 -0.045 -0.0098626943005181 -0.0203184586610893 -0.1957 -0.7639 3213326 Ald1-H_000137 ONC(=O)CCCCCCC(=O)N/N=C/c1cc(Br)cc(Br)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 G22 compound treatment 0.188 0.209 0.49 0.1 0.109 0.3 0.087 0.122137305699482 0.251619052686383 0.6021 0.9581 3213328 Ald1-H_000138 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2cc(Br)cc(Br)c2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 G23 compound treatment -0.412 -0.391 -0.92 -0.129 -0.12 -0.33 -0.606 -0.570862694300518 -1.17605288188785 -1.4003 -0.9159 3213330 Ald1-H_000139 CCCCN(CCCC)c1ccc(/C=N/NC(=O)CCCCCCC(=O)NO)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 G24 compound treatment -0.125 -0.104 -0.24 0.04 0.0489 0.13 -0.208 -0.172862694300518 -0.356120082521983 -0.2691 -0.5948 3213332 Ald1-H_000140 CCCCN(CCCC)c1ccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 H01 compound treatment 0.0 0.0211 0.05 0.045 0.0539 0.15 -0.038 -0.0028626943005181 -0.00589753002902641 0.1109 0.7086 3213334 Ald1-H_000141 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2cccs2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 H02 compound treatment -0.103 -0.0819 -0.19 0.0 0.00894 0.02 -0.062 -0.0268626943005181 -0.055340713910385 -0.129 -0.6387 3213336 Ald1-H_000142 ONC(=O)CCCCCCC(=O)N/N=C/c1cccs1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 H03 mock treatment -0.167 -0.146 -0.34 0.206 0.215 0.59 -0.108 -0.0728626943005181 -0.150106816349656 0.0562 0.0803 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 H04 mock treatment -0.125 -0.104 -0.24 0.182 0.191 0.52 0.059 0.0941373056994819 0.193935338158131 0.2738 0.4485 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 H05 compound treatment 0.304 0.325 0.76 0.097 0.106 0.29 0.132 0.167137305699482 0.34432502246393 0.8084 0.9106 3213338 Ald1-H_000143 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc(cc2)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 H06 compound treatment 0.19 0.211 0.5 0.206 0.215 0.59 -0.2 -0.164862694300518 -0.339639021228197 0.4316 0.512 3213340 Ald1-H_000144 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(cc1)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 H07 compound treatment -0.077 -0.0559 -0.13 -0.026 -0.0171 -0.05 0.103 0.138137305699482 0.284581175273955 0.0613 0.1935 3213342 Ald1-H_000145 Oc1ccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c(O)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 H08 compound treatment 0.045 0.0661 0.16 -0.143 -0.134 -0.37 -0.314 -0.278862694300518 -0.57449414466465 -0.4546 -0.6494 3213344 Ald1-H_000146 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(O)c(O)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 H09 compound treatment -0.353 -0.332 -0.78 0.037 0.0459 0.13 -0.341 -0.305862694300518 -0.630117726531179 -0.7417 -0.7335 3213346 Ald1-H_000147 Oc1cc(O)c(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c(O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 H10 compound treatment -0.542 -0.521 -1.23 -0.125 -0.116 -0.32 -0.405 -0.369862694300518 -0.761966216881468 -1.3315 -0.901 3213348 Ald1-H_000148 ONC(=O)CCCCCCC(=O)N/N=C/c1c(O)cc(O)cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 H11 compound treatment -0.261 -0.24 -0.56 -0.129 -0.12 -0.33 -0.091 -0.0558626943005181 -0.11508456110036 -0.5827 -0.8779 3213350 Ald1-H_000149 COc1cc(OC)c(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c(OC)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 H12 compound treatment -0.059 -0.0379 -0.09 0.143 0.152 0.42 -0.093 -0.0578626943005181 -0.119204826423807 0.1208 0.2725 3213352 Ald1-H_000150 COc1cc(OC)c(/C=N/NC(=O)CCCCCCC(=O)NO)c(OC)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 H13 compound treatment -0.045 -0.0239 -0.06 0.0 0.00894 0.02 -0.115 -0.0798626943005181 -0.164527744981719 -0.1132 -0.6449 3213354 Ald1-H_000151 COc1cc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)cc(OC)c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 H14 compound treatment -0.174 -0.153 -0.36 0.345 0.354 0.97 0.321 0.356137305699482 0.733690095529629 0.7774 0.6121 3213356 Ald1-H_000152 COc1cc(/C=N/NC(=O)CCCCCCC(=O)NO)cc(OC)c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 H15 compound treatment 0.385 0.406 0.96 -0.033 -0.0241 -0.07 -0.129 -0.0938626943005181 -0.193369602245844 0.4018 0.4112 3213358 Ald1-H_000153 CC(C)(C)/C=N/NC(=O)CCCCCCC(=O)Nc1ccccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 H16 compound treatment 0.074 0.0951 0.22 -0.281 -0.272 -0.75 -0.138 -0.102862694300518 -0.211910796201354 -0.4248 -0.5253 3213360 Ald1-H_000154 CC(C)(C)/C=N/NC(=O)CCCCCCC(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 H17 compound treatment 0.138 0.159 0.37 -0.214 -0.205 -0.56 0.071 0.106137305699482 0.21865693009881 0.0171 0.024 3213362 Ald1-H_000155 CC1=C(C/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)C(C)(C)CCC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 H18 compound treatment -0.375 -0.354 -0.83 -0.594 -0.585 -1.61 -0.316 -0.280862694300518 -0.578614409988097 -1.7428 -0.917 3213364 Ald1-H_000156 CC1=C(C/C=N/NC(=O)CCCCCCC(=O)NO)C(C)(C)CCC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 H19 mock treatment 0.348 0.369 0.87 -0.088 -0.0791 -0.22 0.0 0.0351373056994819 0.072387511116458 0.4177 0.4651 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 H20 mock treatment 0.0 0.0211 0.05 -0.185 -0.176 -0.48 -0.316 -0.280862694300518 -0.578614409988097 -0.5847 -0.7736 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 H21 compound treatment 0.0 0.0211 0.05 0.0 0.00894 0.02 -0.102 -0.0668626943005181 -0.137746020379316 -0.0367 -0.2469 3213366 Ald1-H_000157 NC(=O)COc1ccccc1/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 H22 compound treatment -0.048 -0.0269 -0.06 0.207 0.216 0.59 -0.167 -0.131862694300518 -0.271654643391329 0.1492 0.2276 3213368 Ald1-H_000158 NC(=O)COc1ccccc1/C=N/NC(=O)CCCCCCC(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 H23 compound treatment 0.364 0.385 0.91 0.103 0.112 0.31 -0.308 -0.272862694300518 -0.562133348694311 0.3761 0.3389 3213370 Ald1-H_000159 NC(=O)COc1ccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 H24 compound treatment 0.056 0.0771 0.18 0.056 0.0649 0.18 -0.083 -0.0478626943005181 -0.0986034998065738 0.1508 0.5527 3213372 Ald1-H_000160 NC(=O)COc1ccc(/C=N/NC(=O)CCCCCCC(=O)NO)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 I01 compound treatment -0.207 -0.186 -0.44 -0.067 -0.0581 -0.16 -0.043 -0.0078626943005181 -0.0161981933376428 -0.3539 -0.7599 3213374 Ald1-H_000161 COc1cc(Cl)c(/C=N/NC(=O)CCCCCCC(=O)NO)c(Cl)c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 I02 compound treatment 0.083 0.104 0.24 0.063 0.0719 0.2 -0.14 -0.104862694300518 -0.2160310615248 0.1308 0.3427 3213376 Ald1-H_000162 COc1cc(Cl)c(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c(Cl)c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 I03 compound treatment -0.393 -0.372 -0.87 -0.312 -0.303 -0.83 -0.475 -0.439862694300518 -0.906175503202097 -1.509 -0.9994 3213378 Ald1-H_000163 ONC(=O)CCCCCCC(=O)N/N=C/c1cc(Cl)cc(Cl)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 I04 compound treatment -0.128 -0.107 -0.25 0.0 0.00894 0.02 -0.13 -0.0948626943005181 -0.195429734907568 -0.2438 -0.7633 3213380 Ald1-H_000164 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2cc(Cl)cc(Cl)c2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 I05 mock treatment 0.294 0.315 0.74 -0.115 -0.106 -0.29 -0.237 -0.201862694300518 -0.415863929711958 0.0196 0.0219 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 I06 mock treatment 0.067 0.0881 0.21 0.227 0.236 0.65 0.194 0.229137305699482 0.472053247490773 0.7665 0.9254 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 I07 compound treatment -0.25 -0.229 -0.54 0.36 0.369 1.01 -0.448 -0.412862694300518 -0.850551921335569 -0.2166 -0.1516 3213382 Ald1-H_000165 ONC(=O)CCCCCCC(=O)N/N=C/c1cc(Br)cc([N+](=O)[O-])c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 I08 compound treatment -0.095 -0.0739 -0.17 0.083 0.0919 0.25 -0.175 -0.139862694300518 -0.288135704685115 -0.1208 -0.2872 3213384 Ald1-H_000166 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2cc(Br)cc([N+](=O)[O-])c2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 I09 compound treatment -0.4 -0.379 -0.89 -0.44 -0.431 -1.18 0.28 0.315137305699482 0.649224656398975 -0.8236 -0.5089 3213386 Ald1-H_000167 CCN(CC)c1ccc(/C=N/NC(=O)CCCCCCC(=O)NO)c(O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 I10 compound treatment -0.267 -0.246 -0.58 -0.136 -0.127 -0.35 -0.143 -0.107862694300518 -0.22221145950997 -0.6638 -0.9333 3213388 Ald1-H_000168 CCN(CC)c1ccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c(O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 I11 compound treatment -0.933 -0.912 -2.15 -0.111 -0.102 -0.28 -0.667 -0.631862694300518 -1.30172097425297 -2.152 -0.8523 3213390 Ald1-H_000169 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc2OCCc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 I12 compound treatment -0.125 -0.104 -0.24 0.083 0.0919 0.25 -0.043 -0.0078626943005181 -0.0161981933376428 -0.0046 -0.013 3213392 Ald1-H_000170 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc3OCCc3c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 I13 compound treatment -0.238 -0.217 -0.51 -0.25 -0.241 -0.66 0.111 0.146137305699482 0.301062236567742 -0.5032 -0.5662 3213394 Ald1-H_000171 ONC(=O)CCCCCCC(=O)N/N=C/c1cccc(O)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 I14 compound treatment -0.312 -0.291 -0.68 0.059 0.0679 0.19 0.591 0.626137305699482 1.28992591419491 0.4574 0.3108 3213396 Ald1-H_000172 Oc1cccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 I15 compound treatment -0.318 -0.297 -0.7 0.045 0.0539 0.15 -0.297 -0.261862694300518 -0.539471889415355 -0.6291 -0.703 3213398 Ald1-H_000173 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(O)cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 I16 compound treatment -0.171 -0.15 -0.35 -0.297 -0.288 -0.79 -0.037 -0.0018626943005181 -0.00383739736730313 -0.6628 -0.7649 3213400 Ald1-H_000174 Oc1ccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c(O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 I17 compound treatment -0.132 -0.111 -0.26 0.0 0.00894 0.02 -0.067 -0.0318626943005181 -0.0656413772190014 -0.1743 -0.6454 3213402 Ald1-H_000175 ONC(=O)CCCCCCC(=O)N/N=C/c1cc(O)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 I18 compound treatment 0.038 0.0591 0.14 0.583 0.592 1.63 -0.167 -0.131862694300518 -0.271654643391329 0.8625 0.5212 3213404 Ald1-H_000176 Oc1ccc(O)c(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 I19 compound treatment -0.261 -0.24 -0.56 0.063 0.0719 0.2 0.971 1.00613730569948 2.07277632564976 0.985 0.4566 3213406 Ald1-H_000177 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(O)c(O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 I20 compound treatment -0.318 -0.297 -0.7 0.35 0.359 0.99 -0.087 -0.0518626943005181 -0.106844030453467 0.1045 0.0861 3213408 Ald1-H_000178 Oc1ccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 I21 mock treatment 0.158 0.179 0.42 -0.364 -0.355 -0.98 0.107 0.142137305699482 0.292821705920848 -0.1509 -0.1369 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 I22 mock treatment -0.067 -0.0459 -0.11 0.043 0.0519 0.14 -0.045 -0.0098626943005181 -0.0203184586610893 0.0084 0.0464 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 I23 compound treatment 0.067 0.0881 0.21 -0.217 -0.208 -0.57 0.19 0.225137305699482 0.46381271684388 0.0574 0.0751 3213410 Ald1-H_000179 COc1ccc(/C=N/NC(=O)CCCCCCC(=O)NO)c(OC)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 I24 compound treatment -0.083 -0.0619 -0.15 -0.1 -0.0911 -0.25 -0.289 -0.253862694300518 -0.522990828121568 -0.5305 -0.8874 3213412 Ald1-H_000180 COc1ccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c(OC)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 J01 compound treatment -0.045 -0.0239 -0.06 0.235 0.244 0.67 -0.194 -0.158862694300518 -0.327278225257857 0.1656 0.2214 3213414 Ald1-H_000181 Oc1ccccc1NC(=O)CCCCCCC(=O)NN=C2CCCCCCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 J02 compound treatment -0.292 -0.271 -0.64 -0.278 -0.269 -0.74 0.059 0.0941373056994819 0.193935338158131 -0.6828 -0.6861 3213415 Ald1-H_000182 ONC(=O)CCCCCCC(=O)NN=C1CCCCCCC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 J03 compound treatment -0.174 -0.153 -0.36 0.118 0.127 0.35 -0.421 -0.385862694300518 -0.794928339469041 -0.4652 -0.4951 3213416 Ald1-H_000183 Oc1ccccc1NC(=O)CCCCCCC(=O)NN=C2CCCCCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 J04 compound treatment -0.281 -0.26 -0.61 -0.088 -0.0791 -0.22 0.0 0.0351373056994819 0.072387511116458 -0.4366 -0.6688 3213417 Ald1-H_000184 ONC(=O)CCCCCCC(=O)NN=C1CCCCCC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 J05 mock treatment -0.214 -0.193 -0.45 0.103 0.112 0.31 0.259 0.294137305699482 0.605961870502786 0.2655 0.3249 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 J06 mock treatment -0.208 -0.187 -0.44 -0.133 -0.124 -0.34 0.0 0.0351373056994819 0.072387511116458 -0.4088 -0.7288 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 J07 compound treatment -0.25 -0.229 -0.54 -0.154 -0.145 -0.4 -0.455 -0.419862694300518 -0.864972849967632 -1.0404 -0.9509 3213418 Ald1-H_000185 Oc1ccccc1NC(=O)CCCCCCC(=O)NN=C2CCCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 J08 compound treatment 0.133 0.154 0.36 -0.111 -0.102 -0.28 -0.579 -0.543862694300518 -1.12042930002132 -0.5995 -0.4952 3213419 Ald1-H_000186 ONC(=O)CCCCCCC(=O)NN=C1CCCC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 J09 mock treatment 0.0 0.0211 0.05 -0.038 -0.0291 -0.08 0.0 0.0351373056994819 0.072387511116458 0.0244 0.2054 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 J10 mock treatment 0.118 0.139 0.33 0.038 0.0469 0.13 0.235 0.270137305699482 0.556518686621428 0.5847 0.8881 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 J11 compound treatment -0.167 -0.146 -0.34 0.087 0.0959 0.26 -0.143 -0.107862694300518 -0.22221145950997 -0.1742 -0.3581 3213420 Ald1-H_000187 COc1cc(Br)c(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)cc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 J12 compound treatment 0.158 0.179 0.42 -0.1 -0.0911 -0.25 0.25 0.285137305699482 0.587420676547277 0.438 0.5725 3213422 Ald1-H_000188 COc1cc(Br)c(/C=N/NC(=O)CCCCCCC(=O)NO)cc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 J13 compound treatment -0.333 -0.312 -0.73 -0.267 -0.258 -0.71 -0.421 -0.385862694300518 -0.794928339469041 -1.2919 -0.9988 3213424 Ald1-H_000189 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/CCC2CCCCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 J14 compound treatment -0.45 -0.429 -1.01 -0.312 -0.303 -0.83 -0.37 -0.334862694300518 -0.689861573721153 -1.4616 -0.9883 3213426 Ald1-H_000190 ONC(=O)CCCCCCC(=O)N/N=C/CCC1CCCCC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 J15 compound treatment -0.054 -0.0329 -0.08 -0.059 -0.0501 -0.14 -0.197 -0.161862694300518 -0.333458623243027 -0.3166 -0.8582 3213428 Ald1-H_000191 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc(cc2)N(c3ccccc3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 J16 compound treatment 0.133 0.154 0.36 0.0 0.00894 0.02 0.0 0.0351373056994819 0.072387511116458 0.2653 0.716 3213430 Ald1-H_000192 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(cc1)N(c2ccccc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 J17 compound treatment -0.08 -0.0589 -0.14 0.0 0.00894 0.02 0.222 0.257137305699482 0.529736962019025 0.2401 0.438 3213432 Ald1-H_000193 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/C[P+](c2ccccc2)(c3ccccc3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 J18 compound treatment -0.238 -0.217 -0.51 -0.048 -0.0391 -0.11 -0.158 -0.122862694300518 -0.253113449435819 -0.5027 -0.8673 3213434 Ald1-H_000194 ONC(=O)CCCCCCC(=O)N/N=C/C[P+](c1ccccc1)(c2ccccc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 J19 mock treatment -0.056 -0.0349 -0.08 0.04 0.0489 0.13 -0.192 -0.156862694300518 -0.323157959934411 -0.1563 -0.4348 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 J20 mock treatment 0.5 0.521 1.23 0.0 0.00894 0.02 -0.026 0.0091373056994819 0.0188240619116529 0.7328 0.5976 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 J21 mock treatment 0.684 0.705 1.66 -0.167 -0.158 -0.43 -0.105 -0.0698626943005181 -0.143926418364486 0.6238 0.3626 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 J22 mock treatment 0.125 0.146 0.34 0.0 0.00894 0.02 0.136 0.171137305699482 0.352565553110823 0.4162 0.8442 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 J23 mock treatment 0.438 0.459 1.08 -0.05 -0.0411 -0.11 -0.087 -0.0518626943005181 -0.106844030453467 0.4968 0.4552 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 J24 mock treatment 0.0 0.0211 0.05 0.087 0.0959 0.26 -0.133 -0.0978626943005181 -0.201610132892737 0.0645 0.1922 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 K01 compound treatment 0.429 0.45 1.06 -0.25 -0.241 -0.66 -0.042 -0.00686269430051811 -0.0141380606759195 0.2208 0.1767 3213436 Ald1-H_000195 COc1cccc(OC)c1/C=N/NC(=O)CCCCCCC(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 K02 compound treatment -0.08 -0.0589 -0.14 -0.194 -0.185 -0.51 -0.107 -0.0718626943005181 -0.148046683687932 -0.459 -0.8385 3213438 Ald1-H_000196 COc1cccc(OC)c1/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 K03 compound treatment -0.034 -0.0129 -0.03 0.276 0.285 0.78 -0.2 -0.164862694300518 -0.339639021228197 0.2384 0.2792 3213440 Ald1-H_000197 COc1ccc(/C=N/NC(=O)CCCCCCC(=O)NO)cc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 K04 compound treatment -0.1 -0.0789 -0.19 0.103 0.112 0.31 0.306 0.341137305699482 0.70278810560378 0.4762 0.6033 3213442 Ald1-H_000198 COc1ccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)cc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 K05 compound treatment 0.115 0.136 0.32 -0.158 -0.149 -0.41 -0.079 -0.0438626943005181 -0.0903629691596807 -0.1038 -0.1966 3213444 Ald1-H_000199 COc1cc(O)cc(OC)c1/C=N/NC(=O)CCCCCCC(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 K06 compound treatment -0.308 -0.287 -0.67 -0.34 -0.331 -0.91 -0.059 -0.0238626943005181 -0.0491603159252152 -0.9432 -0.832 3213446 Ald1-H_000200 COc1cc(O)cc(OC)c1/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 K07 mock treatment -0.014 0.00712 0.02 -0.032 -0.0231 -0.06 -0.095 -0.0598626943005181 -0.123325091747253 -0.0981 -0.7025 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 K08 mock treatment -0.409 -0.388 -0.91 -0.138 -0.129 -0.35 -0.227 -0.191862694300518 -0.395262603094725 -0.9598 -0.9091 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 K09 compound treatment 0.176 0.197 0.46 -0.054 -0.0451 -0.12 -0.087 -0.0518626943005181 -0.106844030453467 0.1346 0.2737 3213448 Ald1-H_000201 CC1(C)COC(CCC/C=N/NC(=O)CCCCCCC(=O)NO)OC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 K10 compound treatment -0.235 -0.214 -0.5 -0.1 -0.0911 -0.25 -0.143 -0.107862694300518 -0.22221145950997 -0.5632 -0.9321 3213450 Ald1-H_000202 CC1(C)COC(CCC/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)OC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 K11 compound treatment -0.1 -0.0789 -0.19 -0.027 -0.0181 -0.05 0.0 0.0351373056994819 0.072387511116458 -0.094 -0.4579 3213452 Ald1-H_000203 Cc1nnc(Sc2ccc(/C=N/NC(=O)CCCCCCC(=O)NO)o2)n1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 K12 compound treatment 0.167 0.188 0.44 -0.077 -0.0681 -0.19 -0.083 -0.0478626943005181 -0.0986034998065738 0.0906 0.1847 3213454 Ald1-H_000204 Cc1nnc(Sc2ccc(/C=N/NC(=O)CCCCCCC(=O)Nc3ccccc3O)o2)n1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 K13 compound treatment 0.143 0.164 0.39 0.105 0.114 0.31 -0.278 -0.242862694300518 -0.500329368842612 0.1148 0.1628 3213456 Ald1-H_000205 ONC(=O)CCCCCCC(=O)N/N=C/c1cc(Br)cs1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 K14 compound treatment 0.118 0.139 0.33 0.053 0.0619 0.17 0.0 0.0351373056994819 0.072387511116458 0.329 0.8752 3213458 Ald1-H_000206 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2cc(Br)cs2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 K15 mock treatment 0.19 0.211 0.5 -0.059 -0.0501 -0.14 0.167 0.202137305699482 0.416429665624245 0.4478 0.6758 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 K16 mock treatment -0.16 -0.139 -0.33 -0.167 -0.158 -0.43 0.1 0.135137305699482 0.278400777288785 -0.2786 -0.4563 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 K17 compound treatment -0.2 -0.179 -0.42 -0.059 -0.0501 -0.14 -0.13 -0.0948626943005181 -0.195429734907568 -0.4352 -0.8993 3213460 Ald1-H_000207 CC(C)(C)OC(=O)NC/C=N/NC(=O)CCCCCCC(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 K18 compound treatment -0.2 -0.179 -0.42 -0.077 -0.0681 -0.19 -0.136 -0.100862694300518 -0.207790530877907 -0.4709 -0.9321 3213462 Ald1-H_000208 CC(C)(C)OC(=O)NC/C=N/NC(=O)CCCCCCC(=O)Nc1ccccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 K19 compound treatment -0.224 -0.203 -0.48 0.419 0.428 1.18 0.045 0.0801373056994819 0.165093480894005 0.4987 0.3897 3213464 Ald1-H_000209 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc-2c(Cc3ccccc32)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 K20 compound treatment -0.133 -0.112 -0.26 -0.067 -0.0581 -0.16 0.0 0.0351373056994819 0.072387511116458 -0.2023 -0.6397 3213466 Ald1-H_000210 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc-3c(Cc4ccccc43)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 K21 compound treatment 0.063 0.0841 0.2 0.0 0.00894 0.02 -0.056 -0.0208626943005181 -0.0429799179400454 0.1036 0.508 3213468 Ald1-H_000211 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(F)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 K22 compound treatment 0.188 0.209 0.49 0.0 0.00894 0.02 0.235 0.270137305699482 0.556518686621428 0.6195 0.8336 3213470 Ald1-H_000212 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc(F)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 K23 mock treatment -0.125 -0.104 -0.24 -0.033 -0.0241 -0.07 -0.182 -0.146862694300518 -0.302556633317178 -0.3539 -0.8972 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 K24 mock treatment -0.105 -0.0839 -0.2 -0.034 -0.0251 -0.07 -0.158 -0.122862694300518 -0.253113449435819 -0.2998 -0.9134 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 L01 compound treatment -0.182 -0.161 -0.38 -0.25 -0.241 -0.66 -0.04 -0.0048626943005181 -0.010017795352473 -0.6067 -0.7952 3213472 Ald1-H_000213 OC[C@@H](O)[C@@H](O)[C@H](O)/C=N/NC(=O)CCCCCCC(=O)Nc1ccccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 L02 compound treatment 0.045 0.0661 0.16 -0.233 -0.224 -0.62 -0.296 -0.260862694300518 -0.537411756753631 -0.5759 -0.6923 3213474 Ald1-H_000214 OC[C@@H](O)[C@@H](O)[C@H](O)/C=N/NC(=O)CCCCCCC(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 L03 compound treatment -0.034 -0.0129 -0.03 -0.138 -0.129 -0.35 -0.069 -0.0338626943005181 -0.0697616425424479 -0.2625 -0.7238 3213476 Ald1-H_000215 C[C@@H](O)[C@@H](O)[C@@H](O)C/C=N/NC(=O)CCCCCCC(=O)Nc1ccccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 L04 compound treatment 0.185 0.206 0.48 -0.069 -0.0601 -0.17 0.043 0.0781373056994819 0.160973215570559 0.2776 0.5171 3213478 Ald1-H_000216 C[C@@H](O)[C@@H](O)[C@@H](O)C/C=N/NC(=O)CCCCCCC(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 L05 compound treatment -0.038 -0.0169 -0.04 -0.25 -0.241 -0.66 -0.31 -0.274862694300518 -0.566253614017757 -0.7323 -0.8395 3213480 Ald1-H_000217 OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)/C=N/NC(=O)CCCCCCC(=O)Nc1ccccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 L06 compound treatment -0.043 -0.0219 -0.05 -0.343 -0.334 -0.92 0.188 0.223137305699482 0.459692451520434 -0.2943 -0.2863 3213482 Ald1-H_000218 OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)/C=N/NC(=O)CCCCCCC(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 L07 mock treatment 0.409 0.43 1.01 -0.033 -0.0241 -0.07 -0.147 -0.111862694300518 -0.230451990156863 0.413 0.3971 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 L08 mock treatment -0.1 -0.0789 -0.19 -0.08 -0.0711 -0.2 -0.036 -8.62694300518101E-4 -0.00177726470557985 -0.2209 -0.82 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 L09 compound treatment -0.316 -0.295 -0.69 0.053 0.0619 0.17 -0.176 -0.140862694300518 -0.290195837346838 -0.4698 -0.6093 3213484 Ald1-H_000219 OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)/C=N/NC(=O)CCCCCCC(=O)Nc1ccccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 L10 compound treatment -0.1 -0.0789 -0.19 -0.115 -0.106 -0.29 0.175 0.210137305699482 0.432910726918031 -0.0254 -0.0459 3213485 Ald1-H_000220 OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)/C=N/NC(=O)CCCCCCC(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 L11 compound treatment -0.053 -0.0319 -0.08 -0.212 -0.203 -0.56 -0.137 -0.101862694300518 -0.209850663539631 -0.4866 -0.8099 3213486 Ald1-H_000221 OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)/C=N/NC(=O)CCCCCCC(=O)Nc1ccccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 L12 compound treatment -0.111 -0.0899 -0.21 0.029 0.0379 0.1 -0.176 -0.140862694300518 -0.290195837346838 -0.2294 -0.6136 3213487 Ald1-H_000222 OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)/C=N/NC(=O)CCCCCCC(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 L13 compound treatment -0.045 -0.0239 -0.06 -0.048 -0.0391 -0.11 -0.167 -0.131862694300518 -0.271654643391329 -0.2512 -0.8447 3213488 Ald1-H_000223 C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)/C=N/NC(=O)CCCCCCC(=O)Nc1ccccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 L14 compound treatment -0.179 -0.158 -0.37 -0.139 -0.13 -0.36 -0.308 -0.272862694300518 -0.562133348694311 -0.7453 -0.9772 3213490 Ald1-H_000224 C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)/C=N/NC(=O)CCCCCCC(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 L15 mock treatment -0.097 -0.0759 -0.18 0.103 0.112 0.31 0.152 0.187137305699482 0.385527675698396 0.2971 0.5664 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 L16 mock treatment 0.111 0.132 0.31 -0.103 -0.0941 -0.26 -0.054 -0.0188626943005181 -0.0388596526165988 0.0078 0.0192 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 L17 compound treatment 0.222 0.243 0.57 0.079 0.0879 0.24 -0.075 -0.0398626943005181 -0.0821224385127876 0.4223 0.6743 3213492 Ald1-H_000225 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc(Oc3ccccc3)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 L18 compound treatment -0.074 -0.0529 -0.12 0.033 0.0419 0.12 0.143 0.178137305699482 0.366986481742886 0.2066 0.511 3213494 Ald1-H_000226 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(Oc2ccccc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 L19 compound treatment 0.261 0.282 0.66 0.229 0.238 0.65 0.048 0.0831373056994819 0.171273878879175 0.8595 0.9074 3213496 Ald1-H_000227 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2cc[n+]([O-])cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 L20 compound treatment 0.158 0.179 0.42 -0.1 -0.0911 -0.25 0.261 0.296137305699482 0.610082135826233 0.4511 0.5764 3213498 Ald1-H_000228 ONC(=O)CCCCCCC(=O)N/N=C/c1cc[n+]([O-])cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 L21 compound treatment 0.05 0.0711 0.17 0.15 0.159 0.44 -0.182 -0.146862694300518 -0.302556633317178 0.1741 0.3125 3213500 Ald1-H_000229 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc3ccccc3n2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 L22 compound treatment 0.211 0.232 0.55 -0.103 -0.0941 -0.26 0.12 0.155137305699482 0.319603430523251 0.3506 0.5129 3213502 Ald1-H_000230 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc2ccccc2n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 L23 mock treatment -0.056 -0.0349 -0.08 -0.062 -0.0531 -0.15 0.571 0.606137305699482 1.24872326096045 0.5894 0.4678 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 L24 mock treatment 0.2 0.221 0.52 0.0 0.00894 0.02 -0.31 -0.274862694300518 -0.566253614017757 -0.0124 -0.0161 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 M01 compound treatment 0.05 0.0711 0.17 0.125 0.134 0.37 -0.211 -0.175862694300518 -0.362300480507153 0.0999 0.184 3213504 Ald1-H_000231 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(O)c(F)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 M02 compound treatment 0.976 0.997 2.35 -0.105 -0.0961 -0.26 0.095 0.130137305699482 0.268100113980169 1.3567 0.5711 3213506 Ald1-H_000232 Oc1ccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)cc1F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 M03 compound treatment -0.44 -0.419 -0.99 0.0 0.00894 0.02 0.265 0.300137305699482 0.618322666473126 -0.1977 -0.1699 3213508 Ald1-H_000233 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(F)c(Oc2ccccc2)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 M04 compound treatment -0.091 -0.0699 -0.16 0.214 0.223 0.61 0.125 0.160137305699482 0.329904093831867 0.4492 0.6284 3213510 Ald1-H_000234 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc(F)c(Oc3ccccc3)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 M05 compound treatment -0.299 -0.278 -0.65 -0.03 -0.0211 -0.06 0.179 0.214137305699482 0.441151257564924 -0.1561 -0.1974 3213512 Ald1-H_000235 ONC(=O)CCCCCCC(=O)N/N=C/c1cc(F)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 M06 compound treatment 0.273 0.294 0.69 0.242 0.251 0.69 -0.2 -0.164862694300518 -0.339639021228197 0.6015 0.5816 3213514 Ald1-H_000236 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2cc(F)ccc2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 M07 compound treatment -0.261 -0.24 -0.56 0.056 0.0649 0.18 -0.194 -0.158862694300518 -0.327278225257857 -0.4117 -0.6088 3213516 Ald1-H_000237 ONC(=O)CCCCCCC(=O)N/N=C/c1coc2ccccc2c1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 M08 compound treatment -0.333 -0.312 -0.73 -0.042 -0.0331 -0.09 0.19 0.225137305699482 0.46381271684388 -0.2083 -0.2386 3213518 Ald1-H_000238 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2coc3ccccc3c2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 M09 mock treatment 0.143 0.164 0.39 -0.271 -0.262 -0.72 0.1 0.135137305699482 0.278400777288785 -0.0321 -0.0372 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 M10 mock treatment 0.5 0.521 1.23 0.095 0.104 0.29 0.0 0.0351373056994819 0.072387511116458 0.9145 0.7253 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 M11 compound treatment 0.071 0.0921 0.22 -0.042 -0.0331 -0.09 0.368 0.403137305699482 0.830516330630623 0.5522 0.6397 3213520 Ald1-H_000239 CC(C)(C)OC(=O)Nc1ccc(/C=N/NC(=O)CCCCCCC(=O)NO)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 M12 compound treatment 0.05 0.0711 0.17 -0.095 -0.0861 -0.24 0.158 0.193137305699482 0.397888471668735 0.1898 0.3856 3213522 Ald1-H_000240 CC(C)(C)OC(=O)Nc1ccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 M13 mock treatment -0.08 -0.0589 -0.14 0.313 0.322 0.88 -0.269 -0.233862694300518 -0.481788174887103 0.1526 0.1501 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 M14 mock treatment 0.25 0.271 0.64 -0.053 -0.0441 -0.12 -0.038 -0.0028626943005181 -0.00589753002902641 0.2949 0.4543 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 M15 compound treatment 0.16 0.181 0.43 0.059 0.0679 0.19 -0.268 -0.232862694300518 -0.47972804222538 0.0768 0.1149 3213524 Ald1-H_000241 ONC(=O)CCCCCCC(=O)N/N=C/c1cccc(c1)B(O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 M16 compound treatment 0.043 0.0641 0.15 0.394 0.403 1.11 0.071 0.106137305699482 0.21865693009881 0.8526 0.7488 3213526 Ald1-H_000242 OB(O)c1cccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 M17 compound treatment -0.3 -0.279 -0.66 -0.455 -0.446 -1.23 -0.125 -0.0898626943005181 -0.185129071598951 -1.1933 -0.8509 3213528 Ald1-H_000243 ONC(=O)CCCCCCC(=O)N/N=C/c1ccco1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 M18 compound treatment 0.167 0.188 0.44 -0.25 -0.241 -0.66 0.25 0.285137305699482 0.587420676547277 0.2122 0.2144 3213530 Ald1-H_000244 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccco2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 M19 compound treatment -0.318 -0.297 -0.7 -0.053 -0.0441 -0.12 -0.187 -0.151862694300518 -0.312857296625794 -0.6537 -0.8438 3213532 Ald1-H_000245 ONC(=O)CCCCCCC(=O)N/N=C/c1ccoc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 M20 compound treatment -0.16 -0.139 -0.33 -0.087 -0.0781 -0.21 -0.233 -0.197862694300518 -0.407623399065065 -0.5478 -0.97 3213534 Ald1-H_000246 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccoc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 M21 compound treatment 1.957 1.98 3.2 -0.048 -0.0391 -0.11 -0.125 -0.0898626943005181 -0.185129071598951 1.6808 0.5235 3213536 Ald1-H_000247 ONC(=O)CCCCCCC(=O)N/N=C/c1cccc(O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 M22 compound treatment 1.476 1.5 2.87 -0.083 -0.0741 -0.2 -0.056 -0.0208626943005181 -0.0429799179400454 1.5154 0.5264 3213538 Ald1-H_000248 Oc1cccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 M23 compound treatment -0.357 -0.336 -0.79 0.0 0.00894 0.02 -0.136 -0.100862694300518 -0.207790530877907 -0.562 -0.6875 3213540 Ald1-H_000249 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 M24 compound treatment -0.053 -0.0319 -0.08 -0.095 -0.0861 -0.24 0.053 0.0881373056994819 0.181574542187792 -0.075 -0.2439 3213542 Ald1-H_000250 Oc1ccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 N01 compound treatment -0.053 -0.0319 -0.08 0.067 0.0759 0.21 -0.172 -0.136862694300518 -0.281955306699945 -0.0856 -0.2387 3213544 Ald1-H_000251 Cc1ccccc1/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 N02 compound treatment 0.0 0.0211 0.05 0.063 0.0719 0.2 -0.333 -0.297862694300518 -0.613636665237392 -0.2115 -0.327 3213546 Ald1-H_000252 Cc1ccccc1/C=N/NC(=O)CCCCCCC(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 N03 compound treatment 0.022 0.0431 0.1 -0.059 -0.0501 -0.14 0.458 0.493137305699482 1.01592827018572 0.5657 0.5491 3213548 Ald1-H_000253 COc1cc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 N04 compound treatment -0.24 -0.219 -0.51 -0.111 -0.102 -0.28 -0.302 -0.266862694300518 -0.549772552723971 -0.7766 -0.9662 3213550 Ald1-H_000254 COc1cc(/C=N/NC(=O)CCCCCCC(=O)NO)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 N05 compound treatment 0.174 0.195 0.46 0.286 0.295 0.81 0.087 0.122137305699482 0.251619052686383 0.8782 0.9102 3213552 Ald1-H_000255 O[C@@H](/C=N/NC(=O)CCCCCCC(=O)Nc1ccccc1O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 N06 compound treatment 0.0 0.0211 0.05 0.19 0.199 0.55 -0.115 -0.0798626943005181 -0.164527744981719 0.2493 0.4351 3213554 Ald1-H_000256 ONC(=O)CCCCCCC(=O)N/N=C/[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 N07 compound treatment -0.2 -0.179 -0.42 0.3 0.309 0.85 -0.192 -0.156862694300518 -0.323157959934411 0.0606 0.0605 3213556 Ald1-H_000257 OC[C@@H](O)[C@H](O)[C@@H](O)/C=N/NC(=O)CCCCCCC(=O)Nc1ccccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 N08 compound treatment 0.0 0.0211 0.05 -0.1 -0.0911 -0.25 -0.227 -0.191862694300518 -0.395262603094725 -0.344 -0.7312 3213557 Ald1-H_000258 OC[C@@H](O)[C@H](O)[C@@H](O)/C=N/NC(=O)CCCCCCC(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 N09 mock treatment 0.0 0.0211 0.05 -0.154 -0.145 -0.4 0.346 0.381137305699482 0.785193412072711 0.2519 0.2856 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 N10 mock treatment 0.125 0.146 0.34 -0.045 -0.0361 -0.1 0.091 0.126137305699482 0.259859583333276 0.2913 0.6588 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 N11 compound treatment -0.267 -0.246 -0.58 0.107 0.116 0.32 -0.19 -0.154862694300518 -0.319037694610964 -0.3342 -0.4557 3213558 Ald1-H_000259 COc1ccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 N12 compound treatment -0.381 -0.36 -0.85 0.091 0.0999 0.27 -0.048 -0.0128626943005181 -0.0264988566462592 -0.3455 -0.3881 3213560 Ald1-H_000260 COc1ccc(/C=N/NC(=O)CCCCCCC(=O)NO)cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 N13 mock treatment -0.226 -0.205 -0.48 0.188 0.197 0.54 -0.031 0.0041373056994819 0.00852339860303651 0.0391 0.0539 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 N14 mock treatment -0.241 -0.22 -0.52 0.063 0.0719 0.2 0.056 0.0911373056994819 0.187754940172961 -0.0761 -0.1302 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 N15 compound treatment -0.211 -0.19 -0.45 0.059 0.0679 0.19 -0.114 -0.0788626943005181 -0.162467612319995 -0.2439 -0.4776 3213562 Ald1-H_000261 CCOc1cccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c1OCC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 N16 compound treatment 0.583 0.604 1.42 1.0 1.01 2.77 -0.019 0.0161373056994819 0.0332449905437158 2.4403 0.7833 3213564 Ald1-H_000262 CCOc1cccc(/C=N/NC(=O)CCCCCCC(=O)NO)c1OCC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 N17 compound treatment -0.115 -0.0939 -0.22 0.45 0.459 1.26 0.025 0.0601373056994819 0.12389082765954 0.6721 0.5225 3213566 Ald1-H_000263 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2cc(I)cc(I)c2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 N18 compound treatment -0.24 -0.219 -0.51 0.318 0.327 0.9 -0.059 -0.0238626943005181 -0.0491603159252152 0.193 0.1862 3213568 Ald1-H_000264 ONC(=O)CCCCCCC(=O)N/N=C/c1cc(I)cc(I)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 N19 compound treatment -0.222 -0.201 -0.47 -0.105 -0.0961 -0.26 -0.254 -0.218862694300518 -0.450886184961254 -0.6855 -0.9731 3213570 Ald1-H_000265 CN(C)c1ccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 N20 compound treatment -0.158 -0.137 -0.32 -0.095 -0.0861 -0.24 -0.324 -0.288862694300518 -0.595095471281883 -0.666 -0.9292 3213572 Ald1-H_000266 CN(C)c1ccc(/C=N/NC(=O)CCCCCCC(=O)NO)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 N21 compound treatment -0.067 -0.0459 -0.11 0.0 0.00894 0.02 0.227 0.262137305699482 0.540037625327641 0.2637 0.4783 3213574 Ald1-H_000267 CCn1c2ccccc2c3cc(/C=N/NC(=O)CCCCCCC(=O)Nc4ccccc4O)ccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 N22 compound treatment -0.062 -0.0409 -0.1 0.167 0.176 0.48 -0.25 -0.214862694300518 -0.442645654314361 -0.032 -0.0483 3213576 Ald1-H_000268 CCn1c2ccccc2c3cc(/C=N/NC(=O)CCCCCCC(=O)NO)ccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 N23 compound treatment -0.187 -0.166 -0.39 0.043 0.0519 0.14 -0.056 -0.0208626943005181 -0.0429799179400454 -0.1677 -0.4015 3213578 Ald1-H_000269 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc(c(F)c2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 N24 compound treatment 0.15 0.171 0.4 0.538 0.547 1.5 0.05 0.0851373056994819 0.175394144202622 1.2013 0.7673 3213580 Ald1-H_000270 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(c(F)c1)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 O01 compound treatment 0.033 0.0541 0.13 0.0 0.00894 0.02 -0.033 0.0021373056994819 0.00440313327958996 0.0902 0.6955 3213582 Ald1-H_000271 OCCOc1ccccc1/C=N/NC(=O)CCCCCCC(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 O02 compound treatment 0.105 0.126 0.3 -0.118 -0.109 -0.3 0.278 0.313137305699482 0.645104391075528 0.3707 0.481 3213584 Ald1-H_000272 OCCOc1ccccc1/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 O03 compound treatment 0.043 0.0641 0.15 -0.059 -0.0501 -0.14 0.095 0.130137305699482 0.268100113980169 0.1625 0.4821 3213586 Ald1-H_000273 OCCOc1cccc(/C=N/NC(=O)CCCCCCC(=O)NO)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 O04 compound treatment -0.174 -0.153 -0.36 0.036 0.0449 0.12 0.091 0.126137305699482 0.259859583333276 0.0137 0.0297 3213588 Ald1-H_000274 OCCOc1cccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 O05 compound treatment 0.308 0.329 0.77 -0.032 -0.0231 -0.06 0.171 0.206137305699482 0.424670196271138 0.6556 0.7405 3213590 Ald1-H_000275 OCCOc1ccc(/C=N/NC(=O)CCCCCCC(=O)NO)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 O06 compound treatment -0.115 -0.0939 -0.22 -0.077 -0.0681 -0.19 0.042 0.0771373056994819 0.158913082908836 -0.1437 -0.4353 3213592 Ald1-H_000276 OCCOc1ccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 O07 compound treatment 0.0 0.0211 0.05 -0.115 -0.106 -0.29 0.1 0.135137305699482 0.278400777288785 0.0212 0.0521 3213594 Ald1-H_000277 COc1ccc(/C=N/NC(=O)CCCCCCC(=O)NO)c(O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 O08 compound treatment 0.063 0.0841 0.2 0.037 0.0459 0.13 -0.056 -0.0208626943005181 -0.0429799179400454 0.1623 0.6802 3213596 Ald1-H_000278 COc1ccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c(O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 O09 compound treatment -0.062 -0.0409 -0.1 0.222 0.231 0.63 0.222 0.257137305699482 0.529736962019025 0.6167 0.741 3213598 Ald1-H_000279 COc1ccc(O)c(/C=N/NC(=O)CCCCCCC(=O)NO)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 O10 compound treatment 0.063 0.0841 0.2 -0.265 -0.256 -0.7 0.235 0.270137305699482 0.556518686621428 0.0293 0.0319 3213600 Ald1-H_000280 COc1ccc(O)c(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 O11 mock treatment -0.125 -0.104 -0.24 -0.032 -0.0231 -0.06 0.318 0.353137305699482 0.727509697544459 0.2424 0.3147 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 O12 mock treatment 0.25 0.271 0.64 0.25 0.259 0.71 0.05 0.0851373056994819 0.175394144202622 0.8803 0.9061 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 O13 compound treatment 0.111 0.132 0.31 -0.105 -0.0961 -0.26 -0.292 -0.256862694300518 -0.529171226106738 -0.2785 -0.4168 3213602 Ald1-H_000281 COc1cc(/C=C/C=N/NC(=O)CCCCCCC(=O)NO)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 O14 compound treatment -0.048 -0.0269 -0.06 -0.125 -0.116 -0.32 -0.05 -0.0148626943005181 -0.0306191219697057 -0.2383 -0.7298 3213604 Ald1-H_000282 COc1cc(/C=C/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 O15 compound treatment -0.261 -0.24 -0.56 -0.235 -0.226 -0.62 0.095 0.130137305699482 0.268100113980169 -0.5296 -0.6012 3213606 Ald1-H_000283 Cc1ccc(O)c(/C=N/NC(=O)CCCCCCC(=O)NO)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 O16 compound treatment -0.296 -0.275 -0.65 -0.324 -0.315 -0.87 -0.296 -0.260862694300518 -0.537411756753631 -1.1834 -0.9806 3213608 Ald1-H_000284 Cc1ccc(O)c(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 O17 compound treatment -0.071 -0.0499 -0.12 -0.233 -0.224 -0.62 -0.365 -0.329862694300518 -0.679560910412537 -0.8155 -0.8822 3213610 Ald1-H_000285 OCc1ccc(/C=N/NC(=O)CCCCCCC(=O)NO)o1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 O18 compound treatment -0.333 -0.312 -0.73 0.103 0.112 0.31 0.0 0.0351373056994819 0.072387511116458 -0.2042 -0.2556 3213612 Ald1-H_000286 OCc1ccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)o1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 O19 compound treatment 0.067 0.0881 0.21 -0.115 -0.106 -0.29 -0.174 -0.138862694300518 -0.286075572023392 -0.2137 -0.4667 3213614 Ald1-H_000287 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc2ccccc2c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 O20 compound treatment -0.062 -0.0409 -0.1 -0.107 -0.0981 -0.27 -0.1 -0.0648626943005181 -0.133625755055869 -0.2882 -0.9128 3213616 Ald1-H_000288 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc3ccccc3c2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 O21 compound treatment -0.562 -0.541 -1.27 0.185 0.194 0.53 -0.278 -0.242862694300518 -0.500329368842612 -0.7158 -0.4878 3213618 Ald1-H_000289 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(o1)c2cccc(Cl)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 O22 compound treatment 0.0 0.0211 0.05 -0.065 -0.0561 -0.15 0.056 0.0911373056994819 0.187754940172961 0.0482 0.1943 3213620 Ald1-H_000290 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc(o2)c3cccc(Cl)c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 O23 compound treatment -0.312 -0.291 -0.68 -0.048 -0.0391 -0.11 -0.323 -0.287862694300518 -0.59303533862016 -0.7994 -0.8767 3213622 Ald1-H_000291 ONC(=O)CCCCCCC(=O)N/N=C/c1cc(Br)c(O)c(Br)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 O24 compound treatment 0.0 0.0211 0.05 -0.071 -0.0621 -0.17 0.05 0.0851373056994819 0.175394144202622 0.0315 0.1262 3213624 Ald1-H_000292 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2cc(Br)c(O)c(Br)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 P01 compound treatment 1.846 1.87 3.14 -0.1 -0.0911 -0.25 -0.038 -0.0028626943005181 -0.00589753002902641 1.6627 0.5285 3213626 Ald1-H_000293 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc(o2)S(=O)(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 P02 compound treatment 0.24 0.261 0.61 0.321 0.33 0.91 -0.08 -0.0448626943005181 -0.0924231018214039 0.8247 0.7504 3213628 Ald1-H_000294 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(o1)S(=O)(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 P03 compound treatment -0.2 -0.179 -0.42 0.071 0.0799 0.22 0.067 0.102137305699482 0.210416399451917 0.0053 0.0103 3213630 Ald1-H_000295 Cn1cc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c3ccccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 P04 compound treatment 0.0 0.0211 0.05 -0.216 -0.207 -0.57 0.022 0.0571373056994819 0.11771042967437 -0.2318 -0.3976 3213632 Ald1-H_000296 Cn1cc(/C=N/NC(=O)CCCCCCC(=O)NO)c2ccccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 P05 compound treatment 0.115 0.136 0.32 0.262 0.271 0.74 -0.047 -0.0118626943005181 -0.0244387239845359 0.6006 0.7407 3213634 Ald1-H_000297 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2cn(Cc3ccccc3)c4ccccc24 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 P06 compound treatment -0.414 -0.393 -0.92 -0.061 -0.0521 -0.14 -0.2 -0.164862694300518 -0.339639021228197 -0.8123 -0.8164 3213636 Ald1-H_000298 ONC(=O)CCCCCCC(=O)N/N=C/c1cn(Cc2ccccc2)c3ccccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 P07 compound treatment 1.0 1.02 2.4 -0.364 -0.355 -0.98 -0.19 -0.154862694300518 -0.319037694610964 0.6394 0.2448 3213638 Ald1-H_000299 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/C2=CCCCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 P08 compound treatment 0.0 0.0211 0.05 -0.31 -0.301 -0.83 -0.333 -0.297862694300518 -0.613636665237392 -0.8032 -0.7789 3213640 Ald1-H_000300 ONC(=O)CCCCCCC(=O)N/N=C/C1=CCCCC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 P09 compound treatment -0.158 -0.137 -0.32 -0.257 -0.248 -0.68 0.0 0.0351373056994819 0.072387511116458 -0.5376 -0.7099 3213642 Ald1-H_000301 OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)/C=N/NC(=O)CCCCCCC(=O)Nc1ccccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 P10 compound treatment 0.053 0.0741 0.17 -0.273 -0.264 -0.73 -0.087 -0.0518626943005181 -0.106844030453467 -0.3799 -0.504 3213643 Ald1-H_000302 OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)/C=N/NC(=O)CCCCCCC(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 P11 mock treatment -0.056 -0.0349 -0.08 -0.062 -0.0531 -0.15 -0.107 -0.0718626943005181 -0.148046683687932 -0.217 -0.9715 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 P12 mock treatment -0.053 -0.0319 -0.08 0.067 0.0759 0.21 0.192 0.227137305699482 0.467932982167327 0.3473 0.6708 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 P13 compound treatment -0.15 -0.129 -0.3 -0.05 -0.0411 -0.11 -0.32 -0.284862694300518 -0.58685494063499 -0.579 -0.864 3213644 Ald1-H_000303 OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 P14 compound treatment 0.182 0.203 0.48 -0.226 -0.217 -0.6 0.0 0.0351373056994819 0.072387511116458 -0.0267 -0.0347 3213646 Ald1-H_000304 OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)/C=N/NC(=O)CCCCCCC(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 P15 compound treatment 0.074 0.0951 0.22 0.069 0.0779 0.21 0.037 0.0721373056994819 0.148612419600219 0.3386 0.9857 3213648 Ald1-H_000305 OC[C@H]1O[C@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)[C@H](O)[C@@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 P16 compound treatment -0.065 -0.0439 -0.1 0.8 0.809 2.22 0.118 0.153137305699482 0.315483165199804 1.4059 0.6255 3213650 Ald1-H_000306 OC[C@H]1O[C@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)/C=N/NC(=O)CCCCCCC(=O)NO)[C@H](O)[C@@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 P17 compound treatment 0.571 0.592 1.39 -0.175 -0.166 -0.46 0.088 0.123137305699482 0.253679185348106 0.6872 0.462 3213652 Ald1-H_000307 C/C(=N\NC(=O)CCCCCCC(=O)Nc1ccccc1O)/C[P+](c2ccccc2)(c3ccccc3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 P18 compound treatment 0.25 0.271 0.64 0.0 0.00894 0.02 0.017 0.0521373056994819 0.107409766365754 0.4444 0.6867 3213654 Ald1-H_000308 C/C(=N\NC(=O)CCCCCCC(=O)NO)/C[P+](c1ccccc1)(c2ccccc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 P19 compound treatment -0.212 -0.191 -0.45 -0.069 -0.0601 -0.17 -0.143 -0.107862694300518 -0.22221145950997 -0.4828 -0.9153 3213656 Ald1-H_000309 CN(C)CCCOc1ccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 P20 compound treatment 0.227 0.248 0.58 -0.111 -0.102 -0.28 0.174 0.209137305699482 0.430850594256308 0.4238 0.5449 3213658 Ald1-H_000310 CN(C)CCCOc1ccc(/C=N/NC(=O)CCCCCCC(=O)NO)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 P21 compound treatment -0.111 -0.0899 -0.21 -0.114 -0.105 -0.29 -0.083 -0.0478626943005181 -0.0986034998065738 -0.3457 -0.9313 3213660 Ald1-H_000311 CCOc1cc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 P22 compound treatment -0.235 -0.214 -0.5 -0.062 -0.0531 -0.15 -0.48 -0.444862694300518 -0.916476166510714 -0.9038 -0.8562 3213662 Ald1-H_000312 CCOc1cc(/C=N/NC(=O)CCCCCCC(=O)NO)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 P23 compound treatment -0.167 -0.146 -0.34 -0.176 -0.167 -0.46 -0.074 -0.0388626943005181 -0.0800623058510643 -0.5094 -0.8802 3213664 Ald1-H_000313 CN(CCO)c1ccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2131 P24 compound treatment -0.316 -0.295 -0.69 -0.065 -0.0561 -0.15 -0.286 -0.250862694300518 -0.516810430136398 -0.7878 -0.8966 3213666 Ald1-H_000314 CN(CCO)c1ccc(/C=N/NC(=O)CCCCCCC(=O)NO)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 A01 compound treatment 0.12 0.141 0.33 0.421 0.43 1.18 0.148 0.183137305699482 0.377287145051503 1.0916 0.8502 3213668 Ald1-H_000315 NNC(=O)CCCCCCC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 A02 compound treatment -0.053 -0.0319 -0.08 0.048 0.0569 0.16 0.636 0.671137305699482 1.38263188397246 0.8453 0.6066 3213669 Ald1-H_000316 NNC(=O)CCCCCC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 A03 compound treatment -0.207 -0.186 -0.44 0.0 0.00894 0.02 -0.257 -0.221862694300518 -0.457066582946424 -0.5022 -0.7933 3213670 Ald1-H_000317 OC(=O)CCCCCCC(=O)N/N=C/c1ccccc1OCC=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 A04 compound treatment 0.107 0.128 0.3 0.091 0.0999 0.27 0.0 0.0351373056994819 0.072387511116458 0.3744 0.904 3213672 Ald1-H_000318 OC(=O)CCCCCC(=O)N/N=C/c1ccccc1OCC=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 A05 compound treatment -0.04 -0.0189 -0.04 -0.158 -0.149 -0.41 0.306 0.341137305699482 0.70278810560378 0.1436 0.1763 3213674 Ald1-H_000319 COc1ccc(/C=N/NC(=O)CCCCCCC(=O)O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 A06 compound treatment -0.158 -0.137 -0.32 0.361 0.37 1.02 0.486 0.521137305699482 1.07361198471397 1.0208 0.6746 3213676 Ald1-H_000320 COc1ccc(/C=N/NC(=O)CCCCCC(=O)O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 A07 compound treatment 0.13 0.151 0.36 0.048 0.0569 0.16 -0.049 -0.0138626943005181 -0.0285589893079824 0.2791 0.7166 3213678 Ald1-H_000321 OC(=O)CCCCCCC(=O)N/N=C/c1ccccc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 A08 compound treatment -0.2 -0.179 -0.42 0.05 0.0589 0.16 -0.209 -0.173862694300518 -0.358180215183706 -0.3562 -0.6186 3213680 Ald1-H_000322 OC(=O)CCCCCC(=O)N/N=C/c1ccccc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 A09 compound treatment -0.043 -0.0219 -0.05 0.16 0.169 0.46 0.625 0.660137305699482 1.3599704246935 1.0235 0.7118 3213682 Ald1-H_000323 OC(=O)CCCCCCC(=O)N/N=C/c1ccc2OCCOc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 A10 compound treatment -0.125 -0.104 -0.24 -0.107 -0.0981 -0.27 -0.261 -0.225862694300518 -0.465307113593317 -0.5653 -0.9571 3213684 Ald1-H_000324 OC(=O)CCCCCC(=O)N/N=C/c1ccc2OCCOc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 A11 compound treatment 0.071 0.0921 0.22 0.524 0.533 1.46 -0.24 -0.204862694300518 -0.422044327697128 0.7269 0.4722 3213686 Ald1-H_000325 OC(=O)CCCCCCC(=O)N/N=C/COCc1ccccc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 A12 compound treatment -0.059 -0.0379 -0.09 0.3 0.309 0.85 0.0 0.0351373056994819 0.072387511116458 0.4805 0.5609 3213688 Ald1-H_000326 OC(=O)CCCCCC(=O)N/N=C/COCc1ccccc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 A13 mock treatment -0.097 -0.0759 -0.18 -0.119 -0.11 -0.3 0.128 0.163137305699482 0.336084491817037 -0.0836 -0.172 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 A14 mock treatment 0.041 0.0621 0.15 0.111 0.12 0.33 -0.13 -0.0948626943005181 -0.195429734907568 0.1618 0.3946 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 A15 compound treatment -0.083 -0.0619 -0.15 0.067 0.0759 0.21 -0.253 -0.217862694300518 -0.44882605229953 -0.2227 -0.4317 3213690 Ald1-H_000327 OC(=O)CCCCCCC(=O)N/N=C/c1ccc(cc1)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 A16 compound treatment -0.037 -0.0159 -0.04 0.231 0.24 0.66 -0.049 -0.0138626943005181 -0.0285589893079824 0.3426 0.5183 3213692 Ald1-H_000328 OC(=O)CCCCCC(=O)N/N=C/c1ccc(cc1)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 A17 compound treatment -0.222 -0.201 -0.47 0.051 0.0599 0.16 0.286 0.321137305699482 0.661585452369314 0.2042 0.2462 3213694 Ald1-H_000329 OC(=O)CCCCCCC(=O)N/N=C/c1ccccc1Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 A18 compound treatment -0.179 -0.158 -0.37 0.0 0.00894 0.02 -0.256 -0.220862694300518 -0.4550064502847 -0.4629 -0.7875 3213696 Ald1-H_000330 OC(=O)CCCCCC(=O)N/N=C/c1ccccc1Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 A19 compound treatment 0.0 0.0211 0.05 0.286 0.295 0.81 0.11 0.145137305699482 0.299002103906018 0.6692 0.7734 3213698 Ald1-H_000331 OC(=O)CCCCCCC(=O)N/N=C/c1cccc(Br)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 A20 compound treatment 0.0 0.0211 0.05 0.25 0.259 0.71 -0.097 -0.0618626943005181 -0.1274453570707 0.3659 0.505 3213700 Ald1-H_000332 OC(=O)CCCCCC(=O)N/N=C/c1cccc(Br)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 A21 compound treatment 2.0 2.02 3.23 -0.04 -0.0311 -0.09 0.034 0.0691373056994819 0.142432021615049 1.897 0.5868 3213702 Ald1-H_000333 OC(=O)CCCCCCC(=O)N/N=C/c1ccc(Br)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 A22 compound treatment 0.313 0.334 0.79 -0.037 -0.0281 -0.08 -0.128 -0.0928626943005181 -0.191309469584121 0.2988 0.3677 3213704 Ald1-H_000334 OC(=O)CCCCCC(=O)N/N=C/c1ccc(Br)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 A23 compound treatment 0.357 0.378 0.89 0.042 0.0509 0.14 -0.107 -0.0718626943005181 -0.148046683687932 0.5089 0.5577 3213706 Ald1-H_000335 OC(=O)CCCCCCC(=O)N/N=C/C(=C/c1ccccc1)/Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 A24 compound treatment 0.235 0.256 0.6 0.0 0.00894 0.02 0.389 0.424137305699482 0.873779116526812 0.8665 0.8162 3213708 Ald1-H_000336 OC(=O)CCCCCC(=O)N/N=C/C(=C/c1ccccc1)/Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 B01 compound treatment -0.095 -0.0739 -0.17 0.0 0.00894 0.02 -0.143 -0.107862694300518 -0.22221145950997 -0.2145 -0.7573 3213710 Ald1-H_000337 OC(=O)CCCCCC(=O)N/N=C/c1c(O)ccc2ccccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 B02 compound treatment -0.118 -0.0969 -0.23 0.0 0.00894 0.02 -0.282 -0.246862694300518 -0.508569899489505 -0.411 -0.7368 3213712 Ald1-H_000338 OC(=O)CCCCCCC(=O)N/N=C/c1c(O)ccc2ccccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 B03 compound treatment -0.233 -0.212 -0.5 0.111 0.12 0.33 -0.295 -0.259862694300518 -0.535351624091908 -0.4066 -0.5068 3213714 Ald1-H_000339 OC(=O)CCCCCC(=O)N/N=C/c1ccc(O)c2ccccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 B04 compound treatment -0.207 -0.186 -0.44 0.0 0.00894 0.02 0.294 0.329137305699482 0.678066513663101 0.1532 0.1898 3213716 Ald1-H_000340 OC(=O)CCCCCCC(=O)N/N=C/c1ccc(O)c2ccccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 B05 compound treatment 0.615 0.636 1.5 -0.15 -0.141 -0.39 -0.275 -0.239862694300518 -0.494148970857443 0.3549 0.2187 3213718 Ald1-H_000341 OC(=O)CCCCCC(=O)N/N=C/c1ccc([N+](=O)[O-])c(O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 B06 compound treatment -0.6 -0.579 -1.36 -0.15 -0.141 -0.39 -0.235 -0.199862694300518 -0.411743664388511 -1.2477 -0.8462 3213720 Ald1-H_000342 OC(=O)CCCCCCC(=O)N/N=C/c1ccc([N+](=O)[O-])c(O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 B07 compound treatment -0.185 -0.164 -0.39 0.091 0.0999 0.27 -0.087 -0.0518626943005181 -0.106844030453467 -0.1257 -0.2591 3213722 Ald1-H_000343 OC(=O)CCCCCC(=O)N/N=C/c1cc(O)ccc1[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 B08 compound treatment -0.15 -0.129 -0.3 -0.28 -0.271 -0.74 -0.136 -0.100862694300518 -0.207790530877907 -0.725 -0.8729 3213724 Ald1-H_000344 OC(=O)CCCCCCC(=O)N/N=C/c1cc(O)ccc1[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 B09 compound treatment 0.267 0.288 0.68 0.333 0.342 0.94 0.524 0.559137305699482 1.15189702585945 1.5988 0.9786 3213726 Ald1-H_000345 OC(=O)CCCCCC(=O)N/N=C/c1ccc(cc1)n2ccnc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 B10 compound treatment -0.118 -0.0969 -0.23 0.0 0.00894 0.02 0.292 0.327137305699482 0.673946248339654 0.2717 0.3817 3213728 Ald1-H_000346 OC(=O)CCCCCCC(=O)N/N=C/c1ccc(cc1)n2ccnc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 B11 compound treatment -0.059 -0.0379 -0.09 0.032 0.0409 0.11 0.12 0.155137305699482 0.319603430523251 0.198 0.5652 3213730 Ald1-H_000347 OC(=O)CCCCCC(=O)N/N=C/c1c[nH]c2ccccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 B12 compound treatment 0.0 0.0211 0.05 0.391 0.4 1.1 -0.143 -0.107862694300518 -0.22221145950997 0.5349 0.4766 3213732 Ald1-H_000348 OC(=O)CCCCCCC(=O)N/N=C/c1c[nH]c2ccccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 B13 mock treatment 0.25 0.271 0.64 0.0 0.00894 0.02 0.16 0.195137305699482 0.402008736992182 0.6145 0.8147 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 B14 mock treatment 0.045 0.0661 0.16 -0.048 -0.0391 -0.11 -0.194 -0.158862694300518 -0.327278225257857 -0.1611 -0.4263 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 B15 compound treatment 0.429 0.45 1.06 0.059 0.0679 0.19 0.212 0.247137305699482 0.509135635401792 1.0131 0.8516 3213734 Ald1-H_000349 OC(=O)CCCCCC(=O)N/N=C/c1ccc(I)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 B16 compound treatment -0.185 -0.164 -0.39 0.053 0.0619 0.17 0.056 0.0911373056994819 0.187754940172961 -0.0159 -0.0345 3213736 Ald1-H_000350 OC(=O)CCCCCCC(=O)N/N=C/c1ccc(I)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 B17 compound treatment -0.12 -0.0989 -0.23 -0.125 -0.116 -0.32 -0.265 -0.229862694300518 -0.47354764424021 -0.5918 -0.96 3213738 Ald1-H_000351 C/C=C(/C)\C=N\NC(=O)CCCCCC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 B18 compound treatment -0.472 -0.451 -1.06 0.095 0.104 0.29 -0.355 -0.319862694300518 -0.658959583795304 -0.8279 -0.6463 3213740 Ald1-H_000352 C/C=C(/C)\C=N\NC(=O)CCCCCCC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 B19 compound treatment 0.154 0.175 0.41 -0.179 -0.17 -0.47 0.813 0.848137305699482 1.74727536509748 0.9769 0.5266 3213742 Ald1-H_000353 OC(=O)CCCCCC(=O)N/N=C/c1ccccc1[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 B20 compound treatment 0.05 0.0711 0.17 0.667 0.676 1.86 -0.139 -0.103862694300518 -0.213970928863077 1.0454 0.5569 3213744 Ald1-H_000354 OC(=O)CCCCCCC(=O)N/N=C/c1ccccc1[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 B21 compound treatment -0.179 -0.158 -0.37 0.636 0.645 1.77 -0.196 -0.160862694300518 -0.331398490581304 0.6174 0.3354 3213746 Ald1-H_000355 Cc1ccc(/C=N/NC(=O)CCCCCC(=O)O)o1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 B22 compound treatment -0.125 -0.104 -0.24 -0.069 -0.0601 -0.17 -0.12 -0.0848626943005181 -0.174828408290335 -0.3373 -0.9839 3213748 Ald1-H_000356 Cc1ccc(/C=N/NC(=O)CCCCCCC(=O)O)o1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 B23 compound treatment 0.118 0.139 0.33 0.0 0.00894 0.02 -0.056 -0.0208626943005181 -0.0429799179400454 0.1783 0.5388 3213750 Ald1-H_000357 Cc1[nH]cnc1/C=N/NC(=O)CCCCCC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 B24 compound treatment 0.15 0.171 0.4 0.136 0.145 0.4 0.087 0.122137305699482 0.251619052686383 0.6076 0.9806 3213752 Ald1-H_000358 Cc1[nH]cnc1/C=N/NC(=O)CCCCCCC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 C01 compound treatment 0.0 0.0211 0.05 0.048 0.0569 0.16 -0.084 -0.0488626943005181 -0.100663632468297 0.0609 0.3162 3213754 Ald1-H_000359 OC(=O)CCCCCCC(=O)N/N=C/c1ccc(Br)o1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 C02 compound treatment 0.19 0.211 0.5 0.118 0.127 0.35 0.095 0.130137305699482 0.268100113980169 0.6429 0.969 3213756 Ald1-H_000360 OC(=O)CCCCCC(=O)N/N=C/c1ccc(Br)o1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 C03 compound treatment -0.091 -0.0699 -0.16 -0.05 -0.0411 -0.11 0.692 0.727137305699482 1.49799931302896 0.7048 0.4664 3213758 Ald1-H_000361 OC(=O)CCCCCCC(=O)N/N=C/c1ccc(O)cc1Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 C04 compound treatment -0.115 -0.0939 -0.22 -0.343 -0.334 -0.92 -0.074 -0.0388626943005181 -0.0800623058510643 -0.7037 -0.7427 3213760 Ald1-H_000362 OC(=O)CCCCCC(=O)N/N=C/c1ccc(O)cc1Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 C05 compound treatment -0.321 -0.3 -0.71 0.25 0.259 0.71 -0.197 -0.161862694300518 -0.333458623243027 -0.189 -0.179 3213762 Ald1-H_000363 OC(=O)CCCCCCC(=O)N/N=C/c1cc(O)ccc1Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 C06 compound treatment 0.304 0.325 0.76 0.103 0.112 0.31 0.125 0.160137305699482 0.329904093831867 0.8096 0.9118 3213764 Ald1-H_000364 OC(=O)CCCCCC(=O)N/N=C/c1cc(O)ccc1Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 C07 compound treatment -0.187 -0.166 -0.39 -0.292 -0.283 -0.78 -0.045 -0.0098626943005181 -0.0203184586610893 -0.6861 -0.7882 3213766 Ald1-H_000365 COc1cc(Br)cc(/C=N/NC(=O)CCCCCCC(=O)O)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 C08 compound treatment -0.067 -0.0459 -0.11 0.057 0.0659 0.18 -0.274 -0.238862694300518 -0.492088838195719 -0.2418 -0.4517 3213768 Ald1-H_000366 COc1cc(Br)cc(/C=N/NC(=O)CCCCCC(=O)O)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 C09 compound treatment -0.059 -0.0379 -0.09 -0.08 -0.0711 -0.2 0.045 0.0801373056994819 0.165093480894005 -0.0689 -0.2543 3213770 Ald1-H_000367 COc1ccc(Br)c(/C=N/NC(=O)CCCCCCC(=O)O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 C10 compound treatment 0.563 0.584 1.37 0.115 0.124 0.34 -0.158 -0.122862694300518 -0.253113449435819 0.8438 0.5868 3213772 Ald1-H_000368 COc1ccc(Br)c(/C=N/NC(=O)CCCCCC(=O)O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 C11 mock treatment 0.0 0.0211 0.05 0.0 0.00894 0.02 0.364 0.399137305699482 0.82227579998373 0.5176 0.6281 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 C12 mock treatment 0.111 0.132 0.31 -0.148 -0.139 -0.38 -0.115 -0.0798626943005181 -0.164527744981719 -0.1361 -0.2622 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 C13 compound treatment -0.25 -0.229 -0.54 0.059 0.0679 0.19 -0.143 -0.107862694300518 -0.22221145950997 -0.3314 -0.5417 3213774 Ald1-H_000369 COc1ccc(Br)cc1/C=N/NC(=O)CCCCCCC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 C14 compound treatment 0.0 0.0211 0.05 0.3 0.309 0.85 -0.12 -0.0848626943005181 -0.174828408290335 0.4179 0.4813 3213776 Ald1-H_000370 COc1ccc(Br)cc1/C=N/NC(=O)CCCCCC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 C15 mock treatment 0.571 0.592 1.39 -0.15 -0.141 -0.39 -0.077 -0.0418626943005181 -0.0862427038362341 0.5306 0.3664 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 C16 mock treatment -0.217 -0.196 -0.46 -0.023 -0.0141 -0.04 0.107 0.142137305699482 0.292821705920848 -0.1193 -0.2179 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 C17 compound treatment -0.129 -0.108 -0.25 -0.182 -0.173 -0.48 -0.426 -0.390862694300518 -0.805229002777657 -0.886 -0.9143 3213778 Ald1-H_000371 OC(=O)CCCCCCC(=O)N/N=C/c1cc2OCOc2cc1Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 C18 compound treatment -0.433 -0.412 -0.97 -0.071 -0.0621 -0.17 0.64 0.675137305699482 1.39087241461935 0.1452 0.0852 3213780 Ald1-H_000372 OC(=O)CCCCCC(=O)N/N=C/c1cc2OCOc2cc1Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 C19 compound treatment -0.105 -0.0839 -0.2 -0.074 -0.0651 -0.18 1.357 1.39213730569948 2.45071594359164 1.1978 0.4859 3213782 Ald1-H_000373 OC(=O)CCCCCCC(=O)N/N=C/c1cccnc1Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 C20 compound treatment 0.125 0.146 0.34 0.161 0.17 0.47 -0.381 -0.345862694300518 -0.71252303300011 0.0567 0.0617 3213784 Ald1-H_000374 OC(=O)CCCCCC(=O)N/N=C/c1cccnc1Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 C21 compound treatment -0.437 -0.416 -0.98 -0.036 -0.0271 -0.07 -0.1 -0.0648626943005181 -0.133625755055869 -0.6849 -0.6917 3213786 Ald1-H_000375 OC(=O)CCCCCCC(=O)N/N=C/c1ccncc1Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 C22 compound treatment 0.059 0.0801 0.19 0.031 0.0399 0.11 0.158 0.193137305699482 0.397888471668735 0.4019 0.8857 3213788 Ald1-H_000376 OC(=O)CCCCCC(=O)N/N=C/c1ccncc1Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 C23 compound treatment -0.133 -0.112 -0.26 0.143 0.152 0.42 -0.182 -0.146862694300518 -0.302556633317178 -0.0856 -0.1479 3213790 Ald1-H_000377 OC(=O)CCCCCCC(=O)N/N=C/c1cc(Br)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 C24 compound treatment 0.176 0.197 0.46 0.061 0.0699 0.19 -0.083 -0.0478626943005181 -0.0986034998065738 0.3218 0.629 3213792 Ald1-H_000378 OC(=O)CCCCCC(=O)N/N=C/c1cc(Br)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 D01 compound treatment 0.083 0.104 0.24 -0.19 -0.181 -0.5 0.125 0.160137305699482 0.329904093831867 0.0447 0.0692 3213794 Ald1-H_000379 Cc1ccsc1/C=N/NC(=O)CCCCCC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 D02 compound treatment 0.037 0.0581 0.14 0.167 0.176 0.48 0.133 0.168137305699482 0.346385155125654 0.558 0.9145 3213796 Ald1-H_000380 Cc1ccsc1/C=N/NC(=O)CCCCCCC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 D03 compound treatment -0.194 -0.173 -0.41 -0.281 -0.272 -0.75 -0.043 -0.0078626943005181 -0.0161981933376428 -0.6758 -0.7939 3213798 Ald1-H_000381 CC1(C)[C@@H]2C[C@H]1C(=CC2)/C=N/NC(=O)CCCCCC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 D04 compound treatment -0.161 -0.14 -0.33 -0.433 -0.424 -1.17 -0.171 -0.135862694300518 -0.279895174038222 -1.0243 -0.8243 3213800 Ald1-H_000382 CC1(C)[C@@H]2C[C@H]1C(=CC2)/C=N/NC(=O)CCCCCCC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 D05 compound treatment -0.207 -0.186 -0.44 0.02 0.0289 0.08 0.297 0.332137305699482 0.68424691164827 0.1885 0.231 3213802 Ald1-H_000383 OC(=O)CCCCCC(=O)N/N=C/c1cccc2ccccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 D06 compound treatment 0.375 0.396 0.93 0.188 0.197 0.54 0.083 0.118137305699482 0.24337852203949 0.991 0.897 3213804 Ald1-H_000384 OC(=O)CCCCCCC(=O)N/N=C/c1cccc2ccccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 D07 compound treatment 0.37 0.391 0.92 0.036 0.0449 0.12 0.0 0.0351373056994819 0.072387511116458 0.6443 0.6919 3213806 Ald1-H_000385 COc1cc(/C=N/NC(=O)CCCCCC(=O)O)c(cc1OC)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 D08 compound treatment 0.476 0.497 1.17 0.138 0.147 0.4 -0.219 -0.183862694300518 -0.378781541800939 0.6896 0.533 3213808 Ald1-H_000386 COc1cc(/C=N/NC(=O)CCCCCCC(=O)O)c(cc1OC)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 D09 compound treatment -0.056 -0.0349 -0.08 0.194 0.203 0.56 0.037 0.0721373056994819 0.148612419600219 0.3604 0.6182 3213810 Ald1-H_000387 OC(=O)CCCCCC(=O)N/N=C/c1ccc2ccccc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 D10 compound treatment 0.222 0.243 0.57 0.063 0.0719 0.2 0.227 0.262137305699482 0.540037625327641 0.7561 0.9323 3213812 Ald1-H_000388 OC(=O)CCCCCCC(=O)N/N=C/c1ccc2ccccc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 D11 mock treatment -0.095 -0.0739 -0.17 0.387 0.396 1.09 0.259 0.294137305699482 0.605961870502786 0.8776 0.698 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 D12 mock treatment -0.105 -0.0839 -0.2 0.433 0.442 1.21 0.115 0.150137305699482 0.309302767214635 0.7657 0.6036 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 D13 compound treatment 0.364 0.385 0.91 -0.238 -0.229 -0.63 0.045 0.0801373056994819 0.165093480894005 0.255 0.2286 3213814 Ald1-H_000389 OC(=O)CCCCCC(=O)N/N=C/c1ccc(s1)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 D14 compound treatment -0.25 -0.229 -0.54 0.037 0.0459 0.13 0.069 0.104137305699482 0.214536664775364 -0.1141 -0.1924 3213816 Ald1-H_000390 OC(=O)CCCCCCC(=O)N/N=C/c1ccc(s1)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 D15 mock treatment 0.516 0.537 1.26 -0.273 -0.264 -0.73 -0.064 -0.0288626943005181 -0.0594609792338315 0.2763 0.1895 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 D16 mock treatment -0.069 -0.0479 -0.11 -0.25 -0.241 -0.66 -0.323 -0.287862694300518 -0.59303533862016 -0.7898 -0.8814 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 D17 compound treatment 0.185 0.206 0.48 -0.229 -0.22 -0.6 -0.286 -0.250862694300518 -0.516810430136398 -0.3675 -0.3945 3213818 Ald1-H_000391 OC(=O)CCCCCC(=O)N/N=C/c1c(F)c(F)c(F)c(F)c1F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 D18 compound treatment -0.067 -0.0459 -0.11 1.0 1.01 2.77 0.146 0.181137305699482 0.373166879728056 1.7537 0.6265 3213820 Ald1-H_000392 OC(=O)CCCCCCC(=O)N/N=C/c1c(F)c(F)c(F)c(F)c1F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 D19 compound treatment -0.083 -0.0619 -0.15 0.188 0.197 0.54 -0.08 -0.0448626943005181 -0.0924231018214039 0.175 0.3082 3213822 Ald1-H_000393 OC(=O)CCCCCC(=O)N/N=C/CCC=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 D20 compound treatment -0.043 -0.0219 -0.05 0.067 0.0759 0.21 -0.042 -0.00686269430051811 -0.0141380606759195 0.0826 0.3835 3213824 Ald1-H_000394 OC(=O)CCCCCCC(=O)N/N=C/CCC=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 D21 compound treatment 0.0 0.0211 0.05 -0.233 -0.224 -0.62 0.458 0.493137305699482 1.01592827018572 0.2598 0.2185 3213826 Ald1-H_000395 CC(=C)[C@H]1CCC(=CC1)/C=N/NC(=O)CCCCCC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 D22 compound treatment -0.316 -0.295 -0.69 -0.138 -0.129 -0.35 0.083 0.118137305699482 0.24337852203949 -0.4647 -0.5694 3213828 Ald1-H_000396 CC(=C)[C@H]1CCC(=CC1)/C=N/NC(=O)CCCCCCC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 D23 compound treatment -0.2 -0.179 -0.42 0.214 0.223 0.61 0.115 0.150137305699482 0.309302767214635 0.2893 0.3594 3213830 Ald1-H_000397 OC(=O)CCCCCC(=O)N/N=C/c1cccc(Oc2ccccc2)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 D24 compound treatment 0.4 0.421 0.99 -0.125 -0.116 -0.32 -0.273 -0.237862694300518 -0.490028705533996 0.1049 0.0912 3213832 Ald1-H_000398 OC(=O)CCCCCCC(=O)N/N=C/c1cccc(Oc2ccccc2)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 E01 mock treatment 0.179 0.2 0.47 0.059 0.0679 0.19 -0.032 0.0031373056994819 0.00646326594131324 0.3833 0.7568 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 E02 mock treatment 0.063 0.0841 0.2 -0.111 -0.102 -0.28 -0.125 -0.0898626943005181 -0.185129071598951 -0.1545 -0.3963 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 E03 compound treatment 0.122 0.143 0.34 0.2 0.209 0.57 -0.119 -0.0838626943005181 -0.172768275628612 0.4261 0.6197 3213834 Ald1-H_000399 OC(=O)CCCCCCC(=O)N/N=C/c1ccc(Br)s1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 E04 compound treatment 0.25 0.271 0.64 0.808 0.817 2.24 -0.325 -0.289862694300518 -0.597155603943606 1.3195 0.5478 3213836 Ald1-H_000400 OC(=O)CCCCCC(=O)N/N=C/c1ccc(Br)s1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 E05 compound treatment -0.143 -0.122 -0.29 0.094 0.103 0.28 -0.13 -0.0948626943005181 -0.195429734907568 -0.1151 -0.257 3213838 Ald1-H_000401 COc1cc(/C=N/NC(=O)CCCCCCC(=O)O)c(Br)cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 E06 compound treatment -0.125 -0.104 -0.24 -0.107 -0.0981 -0.27 -0.282 -0.246862694300518 -0.508569899489505 -0.5903 -0.944 3213840 Ald1-H_000402 COc1cc(/C=N/NC(=O)CCCCCC(=O)O)c(Br)cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 E07 compound treatment -0.294 -0.273 -0.64 -0.19 -0.181 -0.5 0.633 0.668137305699482 1.37645148598729 0.1368 0.0856 3213842 Ald1-H_000403 OC(=O)CCCCCCC(=O)N/N=C/c1ccc(OCc2ccccc2)cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 E08 compound treatment -0.25 -0.229 -0.54 -0.32 -0.311 -0.85 0.306 0.341137305699482 0.70278810560378 -0.3986 -0.3239 3213844 Ald1-H_000404 OC(=O)CCCCCC(=O)N/N=C/c1ccc(OCc2ccccc2)cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 E09 mock treatment 0.0 0.0211 0.05 0.12 0.129 0.35 -0.222 -0.186862694300518 -0.384961939786109 0.011 0.0209 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 E10 mock treatment -0.125 -0.104 -0.24 -0.167 -0.158 -0.43 -0.13 -0.0948626943005181 -0.195429734907568 -0.5047 -0.9428 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 E11 compound treatment 0.0 0.0211 0.05 0.125 0.134 0.37 0.043 0.0781373056994819 0.160973215570559 0.3341 0.8254 3213846 Ald1-H_000405 CC(C)(C)OC(=O)NC1(CCCC1)/C=N/NC(=O)CCCCCCC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 E12 compound treatment -0.053 -0.0319 -0.08 0.2 0.209 0.57 0.158 0.193137305699482 0.397888471668735 0.5179 0.7372 3213848 Ald1-H_000406 CC(C)(C)OC(=O)NC1(CCCC1)/C=N/NC(=O)CCCCCC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 E13 compound treatment -0.053 -0.0319 -0.08 -0.176 -0.167 -0.46 0.045 0.0801373056994819 0.165093480894005 -0.213 -0.4316 3213850 Ald1-H_000407 CC(C)(C)OC(=O)N1CCC[C@H]1/C=N/NC(=O)CCCCCCC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 E14 compound treatment 0.167 0.188 0.44 0.05 0.0589 0.16 -0.176 -0.140862694300518 -0.290195837346838 0.1815 0.3279 3213852 Ald1-H_000408 CC(C)(C)OC(=O)N1CCC[C@H]1/C=N/NC(=O)CCCCCC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 E15 compound treatment 0.115 0.136 0.32 0.267 0.276 0.76 0.172 0.207137305699482 0.426730328932861 0.869 0.9373 3213854 Ald1-H_000409 CC(C)(C)OC(=O)Nc1cccc(/C=N/NC(=O)CCCCCCC(=O)O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 E16 compound treatment -0.114 -0.0929 -0.22 0.037 0.0459 0.13 -0.205 -0.169862694300518 -0.349939684536813 -0.2553 -0.5918 3213856 Ald1-H_000410 CC(C)(C)OC(=O)Nc1cccc(/C=N/NC(=O)CCCCCC(=O)O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 E17 mock treatment -0.12 -0.0989 -0.23 0.75 0.759 2.09 -0.037 -0.0018626943005181 -0.00383739736730313 1.0675 0.5087 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 E18 mock treatment -0.059 -0.0379 -0.09 -0.312 -0.303 -0.83 -0.164 -0.128862694300518 -0.265474245406159 -0.6855 -0.7803 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 E19 compound treatment 0.167 0.188 0.44 -0.25 -0.241 -0.66 0.0 0.0351373056994819 0.072387511116458 -0.0851 -0.1064 3213858 Ald1-H_000411 OC(=O)CCCCCCC(=O)N/N=C/c1cccc(c1)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 E20 compound treatment 0.278 0.299 0.7 -0.275 -0.266 -0.73 0.025 0.0601373056994819 0.12389082765954 0.0557 0.0545 3213860 Ald1-H_000412 OC(=O)CCCCCC(=O)N/N=C/c1cccc(c1)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 E21 compound treatment 0.176 0.197 0.46 0.0 0.00894 0.02 0.618 0.653137305699482 1.34554949606144 1.0588 0.7438 3213862 Ald1-H_000413 OC(=O)CCCCCCC(=O)N/N=C/c1ccccc1C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 E22 compound treatment -0.118 -0.0969 -0.23 -0.091 -0.0821 -0.23 -0.115 -0.0798626943005181 -0.164527744981719 -0.3568 -0.99 3213864 Ald1-H_000414 OC(=O)CCCCCC(=O)N/N=C/c1ccccc1C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 E23 compound treatment 0.071 0.0921 0.22 -0.136 -0.127 -0.35 0.37 0.405137305699482 0.83463659595407 0.4054 0.4358 3213866 Ald1-H_000415 OC(=O)CCCCCCC(=O)N/N=C/c1ccc(cc1)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 E24 compound treatment -0.2 -0.179 -0.42 0.1 0.109 0.3 0.056 0.0911373056994819 0.187754940172961 0.0383 0.0696 3213868 Ald1-H_000416 OC(=O)CCCCCC(=O)N/N=C/c1ccc(cc1)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 F01 mock treatment 0.559 0.58 1.36 0.063 0.0719 0.2 0.391 0.426137305699482 0.877899381850258 1.4089 0.8619 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 F02 mock treatment 0.298 0.319 0.75 0.0 0.00894 0.02 -0.067 -0.0318626943005181 -0.0656413772190014 0.4097 0.5434 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 F03 compound treatment 0.952 0.973 2.29 0.118 0.127 0.35 0.519 0.554137305699482 1.14159636255084 2.1822 0.8452 3213870 Ald1-H_000417 OC(=O)CCCCCC(=O)N/N=C/c1cn(c2ccccc12)S(=O)(=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 F04 compound treatment 0.074 0.0951 0.22 0.5 0.509 1.4 -0.143 -0.107862694300518 -0.22221145950997 0.8083 0.5638 3213872 Ald1-H_000418 OC(=O)CCCCCCC(=O)N/N=C/c1cn(c2ccccc12)S(=O)(=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 F05 compound treatment -0.217 -0.196 -0.46 -0.182 -0.173 -0.48 -0.027 0.0081373056994819 0.0167639292499296 -0.5309 -0.8015 3213874 Ald1-H_000419 OC(=O)CCCCCC(=O)N/N=C/c1ccccn1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 F06 compound treatment -0.364 -0.343 -0.81 0.087 0.0959 0.26 0.021 0.0561373056994819 0.115650297012647 -0.2467 -0.2881 3213876 Ald1-H_000420 OC(=O)CCCCCCC(=O)N/N=C/c1ccccn1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 F07 compound treatment -0.091 -0.0699 -0.16 -0.211 -0.202 -0.56 -0.148 -0.112862694300518 -0.232512122818587 -0.5497 -0.881 3213878 Ald1-H_000421 OC(=O)CCCCCC(=O)N/N=C/c1cccnc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 F08 compound treatment -0.2 -0.179 -0.42 -0.125 -0.116 -0.32 -0.306 -0.270862694300518 -0.558013083370864 -0.7492 -0.9753 3213880 Ald1-H_000422 OC(=O)CCCCCCC(=O)N/N=C/c1cccnc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 F09 mock treatment 0.067 0.0881 0.21 0.19 0.199 0.55 -0.26 -0.224862694300518 -0.463246980931593 0.1678 0.225 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 F10 mock treatment -0.062 -0.0409 -0.1 -0.125 -0.116 -0.32 -0.158 -0.122862694300518 -0.253113449435819 -0.3858 -0.9222 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 F11 compound treatment 0.313 0.334 0.79 0.038 0.0469 0.13 0.471 0.506137305699482 1.04270999478812 1.1303 0.8614 3213882 Ald1-H_000423 Cc1ncc(CO)c(/C=N/NC(=O)CCCCCC(=O)O)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 F12 compound treatment 0.118 0.139 0.33 -0.19 -0.181 -0.5 0.0 0.0351373056994819 0.072387511116458 -0.0565 -0.0942 3213884 Ald1-H_000424 Cc1ncc(CO)c(/C=N/NC(=O)CCCCCCC(=O)O)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 F13 compound treatment -0.28 -0.259 -0.61 0.0 0.00894 0.02 -0.424 -0.388862694300518 -0.80110873745421 -0.7999 -0.7947 3213886 Ald1-H_000425 OC(=O)CCCCCC(=O)N/N=C/c1ccc[nH]1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 F14 compound treatment -0.087 -0.0659 -0.15 0.0 0.00894 0.02 -0.051 -0.0158626943005181 -0.032679254631429 -0.0942 -0.5874 3213888 Ald1-H_000426 OC(=O)CCCCCCC(=O)N/N=C/c1ccc[nH]1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 F15 compound treatment 0.048 0.0691 0.16 -0.059 -0.0501 -0.14 -0.1 -0.0648626943005181 -0.133625755055869 -0.0627 -0.2493 3213890 Ald1-H_000427 OC(=O)CCCCCC(=O)N/N=C/c1ccc(cc1)N2CCCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 F16 compound treatment -0.3 -0.279 -0.66 0.389 0.398 1.09 -0.033 0.0021373056994819 0.00440313327958996 0.2551 0.2 3213892 Ald1-H_000428 OC(=O)CCCCCCC(=O)N/N=C/c1ccc(cc1)N2CCCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 F17 mock treatment -0.2 -0.179 -0.42 0.095 0.104 0.29 -0.16 -0.124862694300518 -0.257233714759266 -0.2266 -0.3975 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 F18 mock treatment 0.154 0.175 0.41 0.043 0.0519 0.14 -0.133 -0.0978626943005181 -0.201610132892737 0.2038 0.4244 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 F19 compound treatment -0.12 -0.0989 -0.23 0.1 0.109 0.3 -0.027 0.0081373056994819 0.0167639292499296 0.0482 0.127 3213894 Ald1-H_000429 OC(=O)CCCCCC(=O)N/N=C/c1ccccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 F20 compound treatment -0.143 -0.122 -0.29 -0.154 -0.145 -0.4 0.2 0.235137305699482 0.484414043461113 -0.116 -0.1682 3213896 Ald1-H_000430 OC(=O)CCCCCCC(=O)N/N=C/c1ccccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 F21 compound treatment 0.2 0.221 0.52 0.0 0.00894 0.02 0.219 0.254137305699482 0.523556564033855 0.6168 0.8353 3213898 Ald1-H_000431 CCCCCCC/C=N/NC(=O)CCCCCC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 F22 compound treatment 0.118 0.139 0.33 0.2 0.209 0.57 -0.07 -0.0348626943005181 -0.0718217752041712 0.479 0.7205 3213900 Ald1-H_000432 CCCCCCC/C=N/NC(=O)CCCCCCC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 F23 compound treatment 0.053 0.0741 0.17 0.12 0.129 0.35 0.0 0.0351373056994819 0.072387511116458 0.347 0.8644 3213902 Ald1-H_000433 OC(=O)CCCCCC(=O)N/N=C/c1nccs1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 F24 compound treatment -0.158 -0.137 -0.32 -0.326 -0.317 -0.87 -0.1 -0.0648626943005181 -0.133625755055869 -0.766 -0.8164 3213904 Ald1-H_000434 OC(=O)CCCCCCC(=O)N/N=C/c1nccs1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 G01 compound treatment -0.12 -0.0989 -0.23 0.0 0.00894 0.02 -0.125 -0.0898626943005181 -0.185129071598951 -0.227 -0.7609 3213906 Ald1-H_000435 OC(=O)CCCCCCC(=O)N/N=C/c1ccccc1Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 G02 compound treatment 0.19 0.211 0.5 0.25 0.259 0.71 0.16 0.195137305699482 0.402008736992182 0.9296 0.9721 3213908 Ald1-H_000436 OC(=O)CCCCCC(=O)N/N=C/c1ccccc1Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 G03 mock treatment -0.114 -0.0929 -0.22 -0.143 -0.134 -0.37 0.032 0.0671373056994819 0.138311756291603 -0.259 -0.5754 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 G04 mock treatment 0.0 0.0211 0.05 -0.244 -0.235 -0.65 -0.29 -0.254862694300518 -0.525050960783292 -0.6474 -0.7763 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 G05 compound treatment 0.391 0.412 0.97 -0.162 -0.153 -0.42 0.196 0.231137305699482 0.47617351281422 0.5918 0.5106 3213910 Ald1-H_000437 OC(=O)CCCCCCC(=O)N/N=C/c1cccnc1Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 G06 compound treatment -0.379 -0.358 -0.84 -0.194 -0.185 -0.51 -0.208 -0.172862694300518 -0.356120082521983 -0.9853 -0.9419 3213912 Ald1-H_000438 OC(=O)CCCCCC(=O)N/N=C/c1cccnc1Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 G07 compound treatment 0.063 0.0841 0.2 -0.357 -0.348 -0.96 -0.05 -0.0148626943005181 -0.0306191219697057 -0.4556 -0.4663 3213914 Ald1-H_000439 OC(=O)CCCCCCC(=O)N/N=C/C=C/c1ccccc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 G08 compound treatment -0.059 -0.0379 -0.09 -0.2 -0.191 -0.52 0.111 0.146137305699482 0.301062236567742 -0.1807 -0.2955 3213916 Ald1-H_000440 OC(=O)CCCCCC(=O)N/N=C/C=C/c1ccccc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 G09 compound treatment -0.25 -0.229 -0.54 -0.267 -0.258 -0.71 0.0 0.0351373056994819 0.072387511116458 -0.6785 -0.7595 3213918 Ald1-H_000441 C[C@H](CCC=C(C)C)C/C=N/NC(=O)CCCCCCC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 G10 compound treatment -0.062 -0.0409 -0.1 -0.156 -0.147 -0.4 -0.118 -0.0828626943005181 -0.170708142966888 -0.3874 -0.8626 3213920 Ald1-H_000442 C[C@H](CCC=C(C)C)C/C=N/NC(=O)CCCCCC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 G11 compound treatment -0.067 -0.0459 -0.11 -0.357 -0.348 -0.96 -0.5 -0.464862694300518 -0.957678819745179 -1.1674 -0.8598 3213922 Ald1-H_000443 C[C@@H](CCC=C(C)C)C/C=N/NC(=O)CCCCCCC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 G12 compound treatment -0.125 -0.104 -0.24 -0.061 -0.0521 -0.14 0.19 0.225137305699482 0.46381271684388 0.0441 0.0812 3213923 Ald1-H_000444 C[C@@H](CCC=C(C)C)C/C=N/NC(=O)CCCCCC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 G13 compound treatment 0.0 0.0211 0.05 0.0 0.00894 0.02 0.077 0.112137305699482 0.23101772606915 0.1762 0.7419 3213924 Ald1-H_000445 OC(=O)CCCCCCC(=O)N/N=C/c1ccc(C#N)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 G14 compound treatment 0.333 0.354 0.83 -0.207 -0.198 -0.54 -0.037 -0.0018626943005181 -0.00383739736730313 0.1645 0.1654 3213926 Ald1-H_000446 OC(=O)CCCCCC(=O)N/N=C/c1ccc(C#N)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 G15 compound treatment 0.095 0.116 0.27 -0.211 -0.202 -0.56 0.0 0.0351373056994819 0.072387511116458 -0.121 -0.1943 3213928 Ald1-H_000447 OC(=O)CCCCCCC(=O)N/N=C/C1CCCCC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 G16 compound treatment 0.182 0.203 0.48 0.1 0.109 0.3 -0.099 -0.0638626943005181 -0.131565622394146 0.3727 0.6438 3213930 Ald1-H_000448 OC(=O)CCCCCC(=O)N/N=C/C1CCCCC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 G17 compound treatment 0.6 0.621 1.46 0.176 0.185 0.51 0.0 0.0351373056994819 0.072387511116458 1.1788 0.7611 3213932 Ald1-H_000449 COc1ccc(/C=N/NC(=O)CCCCCCC(=O)O)cc1Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 G18 compound treatment 0.038 0.0591 0.14 0.815 0.824 2.26 -0.087 -0.0518626943005181 -0.106844030453467 1.3257 0.5838 3213934 Ald1-H_000450 COc1ccc(/C=N/NC(=O)CCCCCC(=O)O)cc1Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 G19 mock treatment -0.15 -0.129 -0.3 -0.172 -0.163 -0.45 -0.227 -0.191862694300518 -0.395262603094725 -0.6619 -0.988 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 G20 mock treatment 0.0 0.0211 0.05 0.161 0.17 0.47 0.211 0.246137305699482 0.507075502740069 0.591 0.8552 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 G21 compound treatment 0.059 0.0801 0.19 0.107 0.116 0.32 0.0 0.0351373056994819 0.072387511116458 0.3345 0.887 3213936 Ald1-H_000451 OC(=O)CCCCCCC(=O)N/N=C/c1cc(Br)cc(Br)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 G22 compound treatment -0.187 -0.166 -0.39 0.034 0.0429 0.12 -0.158 -0.122862694300518 -0.253113449435819 -0.3033 -0.6321 3213938 Ald1-H_000452 OC(=O)CCCCCC(=O)N/N=C/c1cc(Br)cc(Br)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 G23 compound treatment -0.312 -0.291 -0.68 0.034 0.0429 0.12 -0.333 -0.297862694300518 -0.613636665237392 -0.6812 -0.7351 3213940 Ald1-H_000453 CCCCN(CCCC)c1ccc(/C=N/NC(=O)CCCCCCC(=O)O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 G24 compound treatment -0.375 -0.354 -0.83 -0.029 -0.0201 -0.06 1.72 1.75513730569948 2.69526243938014 1.0437 0.3699 3213942 Ald1-H_000454 CCCCN(CCCC)c1ccc(/C=N/NC(=O)CCCCCC(=O)O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 H01 compound treatment -0.091 -0.0699 -0.16 -0.087 -0.0781 -0.21 -0.13 -0.0948626943005181 -0.195429734907568 -0.3316 -0.9942 3213944 Ald1-H_000455 OC(=O)CCCCCC(=O)N/N=C/c1cccs1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 H02 compound treatment 0.409 0.43 1.01 -0.25 -0.241 -0.66 0.28 0.315137305699482 0.649224656398975 0.5766 0.4201 3213946 Ald1-H_000456 OC(=O)CCCCCCC(=O)N/N=C/c1cccs1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 H03 mock treatment -0.444 -0.423 -0.99 -0.1 -0.0911 -0.25 0.871 0.906137305699482 1.86676305947743 0.359 0.1685 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 H04 mock treatment 0.167 0.188 0.44 -0.194 -0.185 -0.51 0.387 0.422137305699482 0.869658851203365 0.464 0.4217 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 H05 compound treatment 0.379 0.4 0.94 -0.217 -0.208 -0.57 0.206 0.241137305699482 0.496774839431453 0.5002 0.414 3213948 Ald1-H_000457 OC(=O)CCCCCC(=O)N/N=C/c1ccc(cc1)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 H06 compound treatment -0.071 -0.0499 -0.12 0.146 0.155 0.43 0.149 0.184137305699482 0.379347277713226 0.3971 0.682 3213950 Ald1-H_000458 OC(=O)CCCCCCC(=O)N/N=C/c1ccc(cc1)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 H07 compound treatment 0.188 0.209 0.49 -0.065 -0.0561 -0.15 -0.192 -0.156862694300518 -0.323157959934411 0.0085 0.014 3213952 Ald1-H_000459 OC(=O)CCCCCC(=O)N/N=C/c1ccc(O)c(O)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 H08 compound treatment -0.029 -0.00788 -0.02 -0.2 -0.191 -0.52 0.0 0.0351373056994819 0.072387511116458 -0.272 -0.513 3213954 Ald1-H_000460 OC(=O)CCCCCCC(=O)N/N=C/c1ccc(O)c(O)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 H09 compound treatment -0.105 -0.0839 -0.2 -0.367 -0.358 -0.98 -0.25 -0.214862694300518 -0.442645654314361 -0.9375 -0.8548 3213956 Ald1-H_000461 OC(=O)CCCCCC(=O)N/N=C/c1c(O)cc(O)cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 H10 compound treatment -0.263 -0.242 -0.57 -0.179 -0.17 -0.47 -0.478 -0.442862694300518 -0.912355901187267 -1.1251 -0.9596 3213958 Ald1-H_000462 OC(=O)CCCCCCC(=O)N/N=C/c1c(O)cc(O)cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 H11 compound treatment -0.059 -0.0379 -0.09 -0.069 -0.0601 -0.17 0.429 0.464137305699482 0.956184422995743 0.4053 0.416 3213960 Ald1-H_000463 COc1cc(OC)c(/C=N/NC(=O)CCCCCC(=O)O)c(OC)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 H12 compound treatment 0.105 0.126 0.3 0.563 0.572 1.57 -0.034 0.00113730569948189 0.00234300061786669 1.08 0.6753 3213962 Ald1-H_000464 COc1cc(OC)c(/C=N/NC(=O)CCCCCCC(=O)O)c(OC)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 H13 compound treatment -0.143 -0.122 -0.29 -0.115 -0.106 -0.29 -0.375 -0.339862694300518 -0.70016223702977 -0.738 -0.9103 3213964 Ald1-H_000465 COc1cc(/C=N/NC(=O)CCCCCC(=O)O)cc(OC)c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 H14 compound treatment 0.119 0.14 0.33 0.314 0.323 0.89 -0.258 -0.222862694300518 -0.459126715608147 0.4375 0.4159 3213966 Ald1-H_000466 COc1cc(/C=N/NC(=O)CCCCCCC(=O)O)cc(OC)c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 H15 compound treatment 0.0 0.0211 0.05 -0.156 -0.147 -0.4 -0.372 -0.336862694300518 -0.6939818390446 -0.6053 -0.7523 3213968 Ald1-H_000467 CC(C)(C)/C=N/NC(=O)CCCCCC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 H16 compound treatment -0.097 -0.0759 -0.18 -0.143 -0.134 -0.37 0.711 0.746137305699482 1.53714183360171 0.5717 0.3594 3213970 Ald1-H_000468 CC(C)(C)/C=N/NC(=O)CCCCCCC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 H17 compound treatment -0.037 -0.0159 -0.04 0.101 0.11 0.3 0.667 0.702137305699482 1.44649599648588 0.988 0.6684 3213972 Ald1-H_000469 CC1=C(C/C=N/NC(=O)CCCCCC(=O)O)C(C)(C)CCC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 H18 compound treatment -0.219 -0.198 -0.47 -0.192 -0.183 -0.5 1.082 1.11713730569948 2.21443012236059 0.7193 0.3103 3213974 Ald1-H_000470 CC1=C(C/C=N/NC(=O)CCCCCCC(=O)O)C(C)(C)CCC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 H19 mock treatment -0.229 -0.208 -0.49 0.724 0.733 2.01 -0.37 -0.334862694300518 -0.689861573721153 0.4821 0.2207 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 H20 mock treatment -0.231 -0.21 -0.49 -0.067 -0.0581 -0.16 -0.062 -0.0268626943005181 -0.055340713910385 -0.4091 -0.784 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 H21 compound treatment 0.227 0.248 0.58 -0.172 -0.163 -0.45 -0.207 -0.171862694300518 -0.35405994986026 -0.1261 -0.1544 3213976 Ald1-H_000471 NC(=O)COc1ccccc1/C=N/NC(=O)CCCCCC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 H22 compound treatment 0.05 0.0711 0.17 -0.111 -0.102 -0.28 0.241 0.276137305699482 0.568879482591767 0.2631 0.4012 3213978 Ald1-H_000472 NC(=O)COc1ccccc1/C=N/NC(=O)CCCCCCC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 H23 compound treatment -0.053 -0.0319 -0.08 0.069 0.0779 0.21 0.241 0.276137305699482 0.568879482591767 0.4088 0.6674 3213980 Ald1-H_000473 NC(=O)COc1ccc(/C=N/NC(=O)CCCCCC(=O)O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 H24 compound treatment 0.0 0.0211 0.05 -0.037 -0.0281 -0.08 -0.214 -0.178862694300518 -0.368480878492323 -0.2286 -0.6019 3213982 Ald1-H_000474 NC(=O)COc1ccc(/C=N/NC(=O)CCCCCCC(=O)O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 I01 compound treatment 0.452 0.473 1.11 -0.125 -0.116 -0.32 0.227 0.262137305699482 0.540037625327641 0.7703 0.6029 3213984 Ald1-H_000475 COc1cc(Cl)c(/C=N/NC(=O)CCCCCCC(=O)O)c(Cl)c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 I02 compound treatment -0.038 -0.0169 -0.04 -0.222 -0.213 -0.59 -0.187 -0.151862694300518 -0.312857296625794 -0.5416 -0.8144 3213986 Ald1-H_000476 COc1cc(Cl)c(/C=N/NC(=O)CCCCCC(=O)O)c(Cl)c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 I03 compound treatment 0.167 0.188 0.44 -0.133 -0.124 -0.34 -0.2 -0.164862694300518 -0.339639021228197 -0.1374 -0.2102 3213988 Ald1-H_000477 OC(=O)CCCCCCC(=O)N/N=C/c1cc(Cl)cc(Cl)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 I04 compound treatment -0.128 -0.107 -0.25 -0.115 -0.106 -0.29 -0.197 -0.161862694300518 -0.333458623243027 -0.5059 -0.9935 3213990 Ald1-H_000478 OC(=O)CCCCCC(=O)N/N=C/c1cc(Cl)cc(Cl)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 I05 mock treatment -0.143 -0.122 -0.29 0.387 0.396 1.09 -0.017 0.0181373056994819 0.0373652558671624 0.4842 0.4301 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 I06 mock treatment 0.063 0.0841 0.2 -0.433 -0.424 -1.17 -0.146 -0.110862694300518 -0.22839185749514 -0.6903 -0.5735 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 I07 compound treatment -0.048 -0.0269 -0.06 0.143 0.152 0.42 -0.042 -0.00686269430051811 -0.0141380606759195 0.1964 0.4648 3213992 Ald1-H_000479 OC(=O)CCCCCCC(=O)N/N=C/c1cc(Br)cc([N+](=O)[O-])c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 I08 compound treatment -0.105 -0.0839 -0.2 -0.146 -0.137 -0.38 -0.093 -0.0578626943005181 -0.119204826423807 -0.4002 -0.9063 3213994 Ald1-H_000480 OC(=O)CCCCCC(=O)N/N=C/c1cc(Br)cc([N+](=O)[O-])c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 I09 compound treatment -0.158 -0.137 -0.32 -0.115 -0.106 -0.29 -0.26 -0.224862694300518 -0.463246980931593 -0.6216 -0.9789 3213996 Ald1-H_000481 CCN(CC)c1ccc(/C=N/NC(=O)CCCCCCC(=O)O)c(O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 I10 compound treatment 0.0 0.0211 0.05 0.043 0.0519 0.14 -0.059 -0.0238626943005181 -0.0491603159252152 0.0827 0.5204 3213998 Ald1-H_000482 CCN(CC)c1ccc(/C=N/NC(=O)CCCCCC(=O)O)c(O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 I11 compound treatment -0.133 -0.112 -0.26 0.208 0.217 0.6 -0.237 -0.201862694300518 -0.415863929711958 -0.0479 -0.062 3214000 Ald1-H_000483 OC(=O)CCCCCCC(=O)N/N=C/c1ccc2OCCc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 I12 compound treatment 0.167 0.188 0.44 0.25 0.259 0.71 -0.056 -0.0208626943005181 -0.0429799179400454 0.6415 0.7646 3214002 Ald1-H_000484 OC(=O)CCCCCC(=O)N/N=C/c1ccc2OCCc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 I13 compound treatment -0.371 -0.35 -0.82 -0.187 -0.178 -0.49 0.091 0.126137305699482 0.259859583333276 -0.6076 -0.6125 3214004 Ald1-H_000485 OC(=O)CCCCCCC(=O)N/N=C/c1cccc(O)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 I14 compound treatment 0.172 0.193 0.45 0.0 0.00894 0.02 -0.297 -0.261862694300518 -0.539471889415355 -0.035 -0.0496 3214006 Ald1-H_000486 OC(=O)CCCCCC(=O)N/N=C/c1cccc(O)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 I15 compound treatment -0.135 -0.114 -0.27 0.0 0.00894 0.02 -0.133 -0.0978626943005181 -0.201610132892737 -0.2569 -0.7641 3214008 Ald1-H_000487 OC(=O)CCCCCCC(=O)N/N=C/c1ccc(O)cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 I16 compound treatment -0.256 -0.235 -0.55 -0.273 -0.264 -0.73 -0.079 -0.0438626943005181 -0.0903629691596807 -0.7901 -0.8621 3214010 Ald1-H_000488 OC(=O)CCCCCC(=O)N/N=C/c1ccc(O)cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 I17 compound treatment -0.227 -0.206 -0.48 -0.108 -0.0991 -0.27 -0.102 -0.0668626943005181 -0.137746020379316 -0.5163 -0.902 3214012 Ald1-H_000489 OC(=O)CCCCCCC(=O)N/N=C/c1cc(O)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 I18 compound treatment -0.1 -0.0789 -0.19 -0.172 -0.163 -0.45 0.167 0.202137305699482 0.416429665624245 -0.1254 -0.1962 3214014 Ald1-H_000490 OC(=O)CCCCCC(=O)N/N=C/c1cc(O)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 I19 compound treatment -0.158 -0.137 -0.32 -0.136 -0.127 -0.35 -0.042 -0.00686269430051811 -0.0141380606759195 -0.3956 -0.8326 3214016 Ald1-H_000491 OC(=O)CCCCCCC(=O)N/N=C/c1ccc(O)c(O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 I20 compound treatment 0.211 0.232 0.55 -0.091 -0.0821 -0.23 -0.067 -0.0318626943005181 -0.0656413772190014 0.1472 0.2476 3214018 Ald1-H_000492 OC(=O)CCCCCC(=O)N/N=C/c1ccc(O)c(O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 I21 mock treatment -0.273 -0.252 -0.59 0.042 0.0509 0.14 -0.159 -0.123862694300518 -0.255173582097543 -0.4086 -0.619 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 I22 mock treatment 0.0 0.0211 0.05 0.04 0.0489 0.13 0.19 0.225137305699482 0.46381271684388 0.3741 0.7706 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 I23 compound treatment 0.0 0.0211 0.05 -0.033 -0.0241 -0.07 0.13 0.165137305699482 0.340204757140484 0.1869 0.5339 3214020 Ald1-H_000493 COc1ccc(/C=N/NC(=O)CCCCCCC(=O)O)c(OC)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 I24 compound treatment -0.25 -0.229 -0.54 0.0 0.00894 0.02 0.053 0.0881373056994819 0.181574542187792 -0.1918 -0.3373 3214022 Ald1-H_000494 COc1ccc(/C=N/NC(=O)CCCCCC(=O)O)c(OC)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 J01 compound treatment 0.85 0.871 2.05 0.063 0.0719 0.2 0.143 0.178137305699482 0.366986481742886 1.5092 0.7217 3214024 Ald1-H_000495 OC(=O)CCCCCC(=O)NN=C1CCCCCCC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 J02 compound treatment 0.115 0.136 0.32 0.125 0.134 0.37 -0.2 -0.164862694300518 -0.339639021228197 0.2013 0.3386 3214025 Ald1-H_000496 OC(=O)CCCCCCC(=O)NN=C1CCCCCCC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 J03 compound treatment -0.05 -0.0289 -0.07 0.056 0.0649 0.18 0.517 0.552137305699482 1.13747609722739 0.7205 0.6247 3214026 Ald1-H_000497 OC(=O)CCCCCC(=O)NN=C1CCCCCC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 J04 compound treatment 0.172 0.193 0.45 0.056 0.0649 0.18 0.075 0.110137305699482 0.226897460745704 0.4963 0.9221 3214027 Ald1-H_000498 OC(=O)CCCCCCC(=O)NN=C1CCCCCC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 J05 mock treatment -0.182 -0.161 -0.38 0.091 0.0999 0.27 -0.217 -0.181862694300518 -0.374661276477493 -0.2763 -0.4611 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 J06 mock treatment 0.063 0.0841 0.2 0.667 0.676 1.86 -0.156 -0.120862694300518 -0.248993184112373 1.0428 0.5534 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 J07 compound treatment -0.125 -0.104 -0.24 0.273 0.282 0.77 -0.316 -0.280862694300518 -0.578614409988097 -0.0279 -0.028 3214028 Ald1-H_000499 OC(=O)CCCCCC(=O)NN=C1CCCC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 J08 compound treatment 0.067 0.0881 0.21 0.0 0.00894 0.02 -0.079 -0.0438626943005181 -0.0903629691596807 0.0817 0.3592 3214029 Ald1-H_000500 OC(=O)CCCCCCC(=O)NN=C1CCCC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 J09 mock treatment 0.063 0.0841 0.2 -0.083 -0.0741 -0.2 -0.3 -0.264862694300518 -0.545652287400524 -0.3183 -0.5175 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 J10 mock treatment -0.2 -0.179 -0.42 0.0 0.00894 0.02 -0.022 0.0131373056994819 0.027064592558546 -0.2131 -0.5046 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 J11 compound treatment 0.056 0.0771 0.18 0.04 0.0489 0.13 0.056 0.0911373056994819 0.187754940172961 0.2908 0.9901 3214030 Ald1-H_000501 COc1cc(Br)c(/C=N/NC(=O)CCCCCC(=O)O)cc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 J12 compound treatment 0.45 0.471 1.11 -0.362 -0.353 -0.97 0.0 0.0351373056994819 0.072387511116458 0.1216 0.0824 3214032 Ald1-H_000502 COc1cc(Br)c(/C=N/NC(=O)CCCCCCC(=O)O)cc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 J13 compound treatment -0.045 -0.0239 -0.06 -0.118 -0.109 -0.3 -0.214 -0.178862694300518 -0.368480878492323 -0.4182 -0.8744 3214034 Ald1-H_000503 OC(=O)CCCCCC(=O)N/N=C/CCC1CCCCC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 J14 compound treatment 0.174 0.195 0.46 0.125 0.134 0.37 -0.23 -0.194862694300518 -0.401443001079895 0.2457 0.345 3214036 Ald1-H_000504 OC(=O)CCCCCCC(=O)N/N=C/CCC1CCCCC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 J15 compound treatment 0.571 0.592 1.39 0.0 0.00894 0.02 0.0 0.0351373056994819 0.072387511116458 0.8602 0.6166 3214038 Ald1-H_000505 OC(=O)CCCCCC(=O)N/N=C/c1ccc(cc1)N(c2ccccc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 J16 compound treatment -0.021 1.17E-4 0.0 0.053 0.0619 0.17 0.556 0.591137305699482 1.2178212710346 0.8015 0.6518 3214040 Ald1-H_000506 OC(=O)CCCCCCC(=O)N/N=C/c1ccc(cc1)N(c2ccccc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 J17 compound treatment 0.231 0.252 0.59 0.16 0.169 0.46 0.4 0.435137305699482 0.896440575805768 1.128 0.9634 3214042 Ald1-H_000507 OC(=O)CCCCCC(=O)N/N=C/C[P+](c1ccccc1)(c2ccccc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 J18 compound treatment -0.067 -0.0459 -0.11 -0.077 -0.0681 -0.19 -0.125 -0.0898626943005181 -0.185129071598951 -0.2772 -0.9745 3214044 Ald1-H_000508 OC(=O)CCCCCCC(=O)N/N=C/C[P+](c1ccccc1)(c2ccccc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 J19 mock treatment -0.15 -0.129 -0.3 0.074 0.0829 0.23 1.057 1.09213730569948 2.19009376711574 1.221 0.5493 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 J20 mock treatment 0.143 0.164 0.39 -0.185 -0.176 -0.48 -0.296 -0.260862694300518 -0.537411756753631 -0.3667 -0.4473 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 J21 mock treatment 0.0 0.0211 0.05 -0.231 -0.222 -0.61 0.043 0.0781373056994819 0.160973215570559 -0.2307 -0.3644 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 J22 mock treatment -0.111 -0.0899 -0.21 -0.185 -0.176 -0.48 0.118 0.153137305699482 0.315483165199804 -0.2192 -0.3565 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 J23 mock treatment 0.0 0.0211 0.05 0.24 0.249 0.68 0.0 0.0351373056994819 0.072387511116458 0.4654 0.6748 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 J24 mock treatment -0.025 -0.00388 -0.01 0.057 0.0659 0.18 -0.158 -0.122862694300518 -0.253113449435819 -0.0468 -0.1503 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 K01 compound treatment 0.058 0.0791 0.19 0.056 0.0649 0.18 0.15 0.185137305699482 0.381407410374949 0.4307 0.9355 3214046 Ald1-H_000509 COc1cccc(OC)c1/C=N/NC(=O)CCCCCCC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 K02 compound treatment 0.174 0.195 0.46 0.194 0.203 0.56 -0.25 -0.214862694300518 -0.442645654314361 0.3314 0.3912 3214048 Ald1-H_000510 COc1cccc(OC)c1/C=N/NC(=O)CCCCCC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 K03 compound treatment 0.05 0.0711 0.17 -0.1 -0.0911 -0.25 0.161 0.196137305699482 0.404068869653905 0.1854 0.368 3214050 Ald1-H_000511 COc1ccc(/C=N/NC(=O)CCCCCCC(=O)O)cc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 K04 compound treatment 0.24 0.261 0.61 -0.121 -0.112 -0.31 -0.333 -0.297862694300518 -0.613636665237392 -0.1774 -0.1926 3214052 Ald1-H_000512 COc1ccc(/C=N/NC(=O)CCCCCC(=O)O)cc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 K05 compound treatment -0.233 -0.212 -0.5 0.267 0.276 0.76 -0.187 -0.151862694300518 -0.312857296625794 -0.0306 -0.0319 3214054 Ald1-H_000513 COc1cc(O)cc(OC)c1/C=N/NC(=O)CCCCCCC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 K06 compound treatment 0.519 0.54 1.27 -0.25 -0.241 -0.66 -0.038 -0.0028626943005181 -0.00589753002902641 0.3478 0.2427 3214056 Ald1-H_000514 COc1cc(O)cc(OC)c1/C=N/NC(=O)CCCCCC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 K07 mock treatment -0.095 -0.0739 -0.17 0.222 0.231 0.63 -0.042 -0.00686269430051811 -0.0141380606759195 0.2579 0.3918 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 K08 mock treatment -0.133 -0.112 -0.26 0.156 0.165 0.45 -0.368 -0.332862694300518 -0.685741308397707 -0.2862 -0.3316 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 K09 compound treatment 0.0 0.0211 0.05 0.36 0.369 1.01 0.15 0.185137305699482 0.381407410374949 0.8342 0.7693 3214058 Ald1-H_000515 CC1(C)COC(CCC/C=N/NC(=O)CCCCCCC(=O)O)OC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 K10 compound treatment 0.0 0.0211 0.05 0.545 0.554 1.52 0.053 0.0881373056994819 0.181574542187792 1.0123 0.66 3214060 Ald1-H_000516 CC1(C)COC(CCC/C=N/NC(=O)CCCCCC(=O)O)OC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 K11 compound treatment -0.125 -0.104 -0.24 -0.054 -0.0451 -0.12 -0.162 -0.126862694300518 -0.261353980082712 -0.3635 -0.96 3214062 Ald1-H_000517 Cc1nnc(Sc2ccc(/C=N/NC(=O)CCCCCCC(=O)O)o2)n1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 K12 compound treatment -0.062 -0.0409 -0.1 -0.088 -0.0791 -0.22 -0.514 -0.478862694300518 -0.986520677009305 -0.7505 -0.7396 3214064 Ald1-H_000518 Cc1nnc(Sc2ccc(/C=N/NC(=O)CCCCCC(=O)O)o2)n1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 K13 compound treatment -0.038 -0.0169 -0.04 0.167 0.176 0.48 0.087 0.122137305699482 0.251619052686383 0.4015 0.7347 3214066 Ald1-H_000519 OC(=O)CCCCCCC(=O)N/N=C/c1cc(Br)cs1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 K14 compound treatment -0.208 -0.187 -0.44 0.022 0.0309 0.09 0.0 0.0351373056994819 0.072387511116458 -0.1629 -0.3592 3214068 Ald1-H_000520 OC(=O)CCCCCC(=O)N/N=C/c1cc(Br)cs1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 K15 mock treatment 0.042 0.0631 0.15 0.28 0.289 0.79 -0.118 -0.0828626943005181 -0.170708142966888 0.4455 0.5397 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 K16 mock treatment 0.087 0.108 0.25 0.065 0.0739 0.2 -0.076 -0.0408626943005181 -0.0841825711745108 0.2155 0.641 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 K17 compound treatment 0.074 0.0951 0.22 0.382 0.391 1.07 -0.242 -0.206862694300518 -0.426164593020574 0.5033 0.4276 3214070 Ald1-H_000521 CC(C)(C)OC(=O)NC/C=N/NC(=O)CCCCCCC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 K18 compound treatment -0.2 -0.179 -0.42 0.615 0.624 1.71 -0.133 -0.0978626943005181 -0.201610132892737 0.6305 0.3548 3214072 Ald1-H_000522 CC(C)(C)OC(=O)NC/C=N/NC(=O)CCCCCC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 K19 compound treatment -0.227 -0.206 -0.48 -0.353 -0.344 -0.95 -0.111 -0.0758626943005181 -0.156287214334825 -0.9157 -0.8529 3214074 Ald1-H_000523 OC(=O)CCCCCCC(=O)N/N=C/c1ccc-2c(Cc3ccccc32)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 K20 compound treatment 0.063 0.0841 0.2 0.089 0.0979 0.27 0.167 0.202137305699482 0.416429665624245 0.5101 0.9554 3214076 Ald1-H_000524 OC(=O)CCCCCC(=O)N/N=C/c1ccc-2c(Cc3ccccc32)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 K21 compound treatment -0.118 -0.0969 -0.23 0.063 0.0719 0.2 -0.167 -0.131862694300518 -0.271654643391329 -0.1743 -0.4293 3214078 Ald1-H_000525 OC(=O)CCCCCCC(=O)N/N=C/c1ccc(F)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 K22 compound treatment -0.059 -0.0379 -0.09 0.342 0.351 0.96 0.0 0.0351373056994819 0.072387511116458 0.5471 0.5634 3214080 Ald1-H_000526 OC(=O)CCCCCC(=O)N/N=C/c1ccc(F)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 K23 mock treatment 0.0 0.0211 0.05 -0.167 -0.158 -0.43 -0.083 -0.0478626943005181 -0.0986034998065738 -0.279 -0.6226 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 K24 mock treatment 0.05 0.0711 0.17 -0.024 -0.0151 -0.04 0.345 0.380137305699482 0.783133279410988 0.5248 0.6545 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 L01 mock treatment -0.182 -0.161 -0.38 0.0 0.00894 0.02 -0.185 -0.149862694300518 -0.308737031302348 -0.3826 -0.7823 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 L02 mock treatment -0.13 -0.109 -0.26 0.214 0.223 0.61 0.061 0.0961373056994819 0.198055603481578 0.3201 0.462 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 L03 mock treatment 0.308 0.329 0.77 -0.394 -0.385 -1.06 -0.097 -0.0618626943005181 -0.1274453570707 -0.2374 -0.1802 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 L04 mock treatment -0.033 -0.0119 -0.03 -0.265 -0.256 -0.7 -0.026 0.0091373056994819 0.0188240619116529 -0.4115 -0.5842 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 L05 mock treatment 0.194 0.215 0.51 0.077 0.0859 0.24 0.008 0.0431373056994819 0.0888685724102442 0.4798 0.8485 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 L06 mock treatment -0.038 -0.0169 -0.04 0.313 0.322 0.88 -0.319 -0.283862694300518 -0.584794807973267 0.1502 0.1415 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 L07 mock treatment 0.029 0.0501 0.12 -0.2 -0.191 -0.52 0.188 0.223137305699482 0.459692451520434 0.0304 0.0429 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 L08 mock treatment 0.375 0.396 0.93 0.033 0.0419 0.12 0.222 0.257137305699482 0.529736962019025 0.9104 0.8445 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 L09 mock treatment -0.048 -0.0269 -0.06 0.351 0.36 0.99 -0.067 -0.0318626943005181 -0.0656413772190014 0.4966 0.5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 L10 mock treatment 0.136 0.157 0.37 -0.273 -0.264 -0.73 0.207 0.242137305699482 0.498834972093176 0.0825 0.0864 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 L11 mock treatment 0.143 0.164 0.39 0.029 0.0379 0.1 0.162 0.197137305699482 0.406129002315628 0.5176 0.9081 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 L12 mock treatment -0.1 -0.0789 -0.19 0.094 0.103 0.28 0.118 0.153137305699482 0.315483165199804 0.2383 0.5152 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 L13 mock treatment -0.348 -0.327 -0.77 -0.217 -0.208 -0.57 -0.269 -0.233862694300518 -0.481788174887103 -1.0522 -0.9811 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 L14 mock treatment 0.0 0.0211 0.05 0.111 0.12 0.33 -0.297 -0.261862694300518 -0.539471889415355 -0.0925 -0.1459 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 L15 mock treatment -0.179 -0.158 -0.37 0.0 0.00894 0.02 0.0 0.0351373056994819 0.072387511116458 -0.1585 -0.4179 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 L16 mock treatment -0.115 -0.0939 -0.22 -0.05 -0.0411 -0.11 -0.188 -0.152862694300518 -0.314917429287518 -0.3745 -0.9342 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 L17 compound treatment -0.135 -0.114 -0.27 0.118 0.127 0.35 0.109 0.144137305699482 0.296941971244295 0.2181 0.4111 3214082 Ald1-H_000527 OC(=O)CCCCCC(=O)N/N=C/c1ccc(Oc2ccccc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 L18 compound treatment -0.034 -0.0129 -0.03 -0.364 -0.355 -0.98 -0.356 -0.320862694300518 -0.661019716457028 -0.9624 -0.8164 3214084 Ald1-H_000528 OC(=O)CCCCCCC(=O)N/N=C/c1ccc(Oc2ccccc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 L19 compound treatment 0.242 0.263 0.62 -0.1 -0.0911 -0.25 0.345 0.380137305699482 0.783133279410988 0.6651 0.6463 3214086 Ald1-H_000529 OC(=O)CCCCCC(=O)N/N=C/c1cc[n+]([O-])cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 L20 compound treatment 0.125 0.146 0.34 0.03 0.0389 0.11 0.226 0.261137305699482 0.537977492665918 0.5708 0.8818 3214088 Ald1-H_000530 OC(=O)CCCCCCC(=O)N/N=C/c1cc[n+]([O-])cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 L21 compound treatment -0.048 -0.0269 -0.06 -0.132 -0.123 -0.34 -0.207 -0.171862694300518 -0.35405994986026 -0.4361 -0.8835 3214090 Ald1-H_000531 OC(=O)CCCCCC(=O)N/N=C/c1ccc2ccccc2n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 L22 compound treatment 0.1 0.121 0.28 -0.031 -0.0221 -0.06 0.281 0.316137305699482 0.651284789060698 0.5055 0.7086 3214092 Ald1-H_000532 OC(=O)CCCCCCC(=O)N/N=C/c1ccc2ccccc2n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 L23 mock treatment -0.095 -0.0739 -0.17 1.342 1.35 3.19 0.051 0.0861373056994819 0.177454276864345 1.8446 0.5763 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 L24 mock treatment 0.111 0.132 0.31 -0.083 -0.0741 -0.2 -0.111 -0.0758626943005181 -0.156287214334825 -0.0283 -0.0702 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 M01 compound treatment -0.3 -0.279 -0.66 0.118 0.127 0.35 -0.128 -0.0928626943005181 -0.191309469584121 -0.2878 -0.3752 3214094 Ald1-H_000533 OC(=O)CCCCCCC(=O)N/N=C/c1ccc(O)c(F)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 M02 compound treatment -0.077 -0.0559 -0.13 0.0 0.00894 0.02 -0.147 -0.111862694300518 -0.230451990156863 -0.1948 -0.731 3214096 Ald1-H_000534 OC(=O)CCCCCC(=O)N/N=C/c1ccc(O)c(F)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 M03 compound treatment -0.095 -0.0739 -0.17 0.118 0.127 0.35 0.0 0.0351373056994819 0.072387511116458 0.1428 0.3603 3214098 Ald1-H_000535 OC(=O)CCCCCCC(=O)N/N=C/c1ccc(F)c(Oc2ccccc2)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 M04 compound treatment -0.471 -0.45 -1.06 0.217 0.226 0.62 0.2 0.235137305699482 0.484414043461113 0.0271 0.0205 3214100 Ald1-H_000536 OC(=O)CCCCCC(=O)N/N=C/c1ccc(F)c(Oc2ccccc2)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 M05 compound treatment -0.286 -0.265 -0.62 -0.312 -0.303 -0.83 0.08 0.115137305699482 0.23719812405432 -0.7036 -0.6596 3214102 Ald1-H_000537 OC(=O)CCCCCCC(=O)N/N=C/c1cc(F)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 M06 compound treatment -0.08 -0.0589 -0.14 0.385 0.394 1.08 -0.171 -0.135862694300518 -0.279895174038222 0.3834 0.3403 3214104 Ald1-H_000538 OC(=O)CCCCCC(=O)N/N=C/c1cc(F)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 M07 compound treatment 0.5 0.521 1.23 0.154 0.163 0.45 0.447 0.482137305699482 0.993266810906762 1.5397 0.9388 3214106 Ald1-H_000539 OC(=O)CCCCCCC(=O)N/N=C/c1coc2ccccc2c1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 M08 compound treatment 0.063 0.0841 0.2 -0.304 -0.295 -0.81 -0.077 -0.0418626943005181 -0.0862427038362341 -0.4036 -0.4811 3214108 Ald1-H_000540 OC(=O)CCCCCC(=O)N/N=C/c1coc2ccccc2c1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 M09 mock treatment -0.059 -0.0379 -0.09 0.038 0.0469 0.13 -0.094 -0.0588626943005181 -0.12126495908553 -0.047 -0.2371 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 M10 mock treatment -0.067 -0.0459 -0.11 0.12 0.129 0.35 0.0 0.0351373056994819 0.072387511116458 0.184 0.4876 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 M11 compound treatment -0.13 -0.109 -0.26 -0.023 -0.0141 -0.04 -0.08 -0.0448626943005181 -0.0924231018214039 -0.2235 -0.8128 3214110 Ald1-H_000541 CC(C)(C)OC(=O)Nc1ccc(/C=N/NC(=O)CCCCCCC(=O)O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 M12 compound treatment -0.205 -0.184 -0.43 0.048 0.0569 0.16 1.767 1.80213730569948 2.72265898164901 1.4125 0.5115 3214112 Ald1-H_000542 CC(C)(C)OC(=O)Nc1ccc(/C=N/NC(=O)CCCCCC(=O)O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 M13 mock treatment 0.156 0.177 0.42 0.0 0.00894 0.02 -0.259 -0.223862694300518 -0.46118684826987 -0.0115 -0.0185 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 M14 mock treatment -0.333 -0.312 -0.73 -0.067 -0.0581 -0.16 -0.111 -0.0758626943005181 -0.156287214334825 -0.6059 -0.7901 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 M15 compound treatment 0.029 0.0501 0.12 0.0 0.00894 0.02 -0.097 -0.0618626943005181 -0.1274453570707 0.0087 0.0495 3214114 Ald1-H_000543 OB(O)c1cccc(/C=N/NC(=O)CCCCCCC(=O)O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 M16 compound treatment 0.269 0.29 0.68 -0.048 -0.0391 -0.11 -0.404 -0.368862694300518 -0.759906084219745 -0.1067 -0.1038 3214116 Ald1-H_000544 OB(O)c1cccc(/C=N/NC(=O)CCCCCC(=O)O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 M17 compound treatment -0.04 -0.0189 -0.04 0.207 0.216 0.59 -0.119 -0.0838626943005181 -0.172768275628612 0.2172 0.3505 3214118 Ald1-H_000545 OC(=O)CCCCCCC(=O)N/N=C/c1ccco1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 M18 compound treatment -0.412 -0.391 -0.92 0.0 0.00894 0.02 -0.152 -0.116862694300518 -0.24075265346548 -0.6557 -0.6896 3214120 Ald1-H_000546 OC(=O)CCCCCC(=O)N/N=C/c1ccco1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 M19 compound treatment -0.368 -0.347 -0.82 -0.2 -0.191 -0.52 -0.125 -0.0898626943005181 -0.185129071598951 -0.8811 -0.892 3214122 Ald1-H_000547 OC(=O)CCCCCCC(=O)N/N=C/c1ccoc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 M20 compound treatment -0.187 -0.166 -0.39 0.045 0.0539 0.15 0.038 0.0731373056994819 0.150672552261942 -0.0527 -0.1188 3214124 Ald1-H_000548 OC(=O)CCCCCC(=O)N/N=C/c1ccoc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 M21 compound treatment 0.308 0.329 0.77 0.042 0.0509 0.14 -0.265 -0.229862694300518 -0.47354764424021 0.2544 0.2771 3214126 Ald1-H_000549 OC(=O)CCCCCCC(=O)N/N=C/c1cccc(O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 M22 compound treatment 0.067 0.0881 0.21 -0.091 -0.0821 -0.23 -0.074 -0.0388626943005181 -0.0800623058510643 -0.0567 -0.1792 3214128 Ald1-H_000550 OC(=O)CCCCCC(=O)N/N=C/c1cccc(O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 M23 compound treatment -0.125 -0.104 -0.24 0.227 0.236 0.65 -0.037 -0.0018626943005181 -0.00383739736730313 0.231 0.3334 3214130 Ald1-H_000551 OC(=O)CCCCCCC(=O)N/N=C/c1ccc(O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 M24 compound treatment -0.332 -0.311 -0.73 0.0 0.00894 0.02 -0.05 -0.0148626943005181 -0.0306191219697057 -0.4257 -0.5813 3214132 Ald1-H_000552 OC(=O)CCCCCC(=O)N/N=C/c1ccc(O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 N01 compound treatment -0.04 -0.0189 -0.04 0.0 0.00894 0.02 -0.136 -0.100862694300518 -0.207790530877907 -0.1314 -0.6144 3214134 Ald1-H_000553 Cc1ccccc1/C=N/NC(=O)CCCCCC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 N02 compound treatment 0.118 0.139 0.33 0.125 0.134 0.37 -0.184 -0.148862694300518 -0.306676898640624 0.2244 0.3867 3214136 Ald1-H_000554 Cc1ccccc1/C=N/NC(=O)CCCCCCC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 N03 compound treatment -0.087 -0.0659 -0.15 0.0 0.00894 0.02 -0.216 -0.180862694300518 -0.372601143815769 -0.2904 -0.7183 3214138 Ald1-H_000555 COc1cc(/C=N/NC(=O)CCCCCC(=O)O)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 N04 compound treatment -0.091 -0.0699 -0.16 0.176 0.185 0.51 0.212 0.247137305699482 0.509135635401792 0.4924 0.6673 3214140 Ald1-H_000556 COc1cc(/C=N/NC(=O)CCCCCCC(=O)O)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 N05 mock treatment -0.348 -0.327 -0.77 -0.034 -0.0251 -0.07 0.125 0.160137305699482 0.329904093831867 -0.2932 -0.3493 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 N06 mock treatment 0.0 0.0211 0.05 0.5 0.509 1.4 -0.138 -0.102862694300518 -0.211910796201354 0.7137 0.5043 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 N07 mock treatment -0.25 -0.229 -0.54 -0.37 -0.361 -0.99 0.2 0.235137305699482 0.484414043461113 -0.604 -0.4917 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 N08 mock treatment 0.071 0.0921 0.22 -0.037 -0.0281 -0.08 0.061 0.0961373056994819 0.198055603481578 0.195 0.6423 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 N09 mock treatment 0.067 0.0881 0.21 -0.071 -0.0621 -0.17 0.071 0.106137305699482 0.21865693009881 0.1475 0.426 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 N10 mock treatment -0.059 -0.0379 -0.09 0.2 0.209 0.57 -0.083 -0.0478626943005181 -0.0986034998065738 0.2231 0.3786 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 N11 compound treatment 0.0 0.0211 0.05 0.0 0.00894 0.02 -0.056 -0.0208626943005181 -0.0429799179400454 0.0181 0.2574 3214142 Ald1-H_000557 COc1ccc(/C=N/NC(=O)CCCCCC(=O)O)cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 N12 compound treatment -0.043 -0.0219 -0.05 0.027 0.0359 0.1 0.136 0.171137305699482 0.352565553110823 0.2309 0.6244 3214144 Ald1-H_000558 COc1ccc(/C=N/NC(=O)CCCCCCC(=O)O)cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 N13 mock treatment -0.323 -0.302 -0.71 -0.118 -0.109 -0.3 0.0 0.0351373056994819 0.072387511116458 -0.5412 -0.6991 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 N14 mock treatment 0.0 0.0211 0.05 -0.187 -0.178 -0.49 -0.214 -0.178862694300518 -0.368480878492323 -0.4665 -0.7592 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 N15 compound treatment -0.056 -0.0349 -0.08 0.25 0.259 0.71 -0.045 -0.0098626943005181 -0.0203184586610893 0.3517 0.4908 3214146 Ald1-H_000559 CCOc1cccc(/C=N/NC(=O)CCCCCC(=O)O)c1OCC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 N16 compound treatment -0.24 -0.219 -0.51 -0.045 -0.0361 -0.1 0.286 0.321137305699482 0.661585452369314 0.0275 0.0326 3214148 Ald1-H_000560 CCOc1cccc(/C=N/NC(=O)CCCCCCC(=O)O)c1OCC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 N17 compound treatment -0.238 -0.217 -0.51 -0.367 -0.358 -0.98 -0.44 -0.404862694300518 -0.834070860041783 -1.3441 -0.9691 3214150 Ald1-H_000561 OC(=O)CCCCCC(=O)N/N=C/c1cc(I)cc(I)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 N18 compound treatment -0.267 -0.246 -0.58 -0.348 -0.339 -0.93 -0.286 -0.250862694300518 -0.516810430136398 -1.1702 -0.9653 3214152 Ald1-H_000562 OC(=O)CCCCCCC(=O)N/N=C/c1cc(I)cc(I)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 N19 compound treatment -0.182 -0.161 -0.38 0.185 0.194 0.53 -0.394 -0.358862694300518 -0.739304757602512 -0.3377 -0.3422 3214154 Ald1-H_000563 CN(C)c1ccc(/C=N/NC(=O)CCCCCC(=O)O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 N20 compound treatment 0.2 0.221 0.52 -0.125 -0.116 -0.32 -0.405 -0.369862694300518 -0.761966216881468 -0.3237 -0.3316 3214156 Ald1-H_000564 CN(C)c1ccc(/C=N/NC(=O)CCCCCCC(=O)O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 N21 compound treatment 0.133 0.154 0.36 0.087 0.0959 0.26 1.316 1.35113730569948 2.41874581588303 1.758 0.7146 3214158 Ald1-H_000565 CCn1c2ccccc2c3cc(/C=N/NC(=O)CCCCCC(=O)O)ccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 N22 compound treatment 0.389 0.41 0.96 0.148 0.157 0.43 -0.053 -0.0178626943005181 -0.0367995199548755 0.7847 0.7421 3214160 Ald1-H_000566 CCn1c2ccccc2c3cc(/C=N/NC(=O)CCCCCCC(=O)O)ccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 N23 compound treatment -0.125 -0.104 -0.24 0.12 0.129 0.35 -0.105 -0.0698626943005181 -0.143926418364486 -0.0196 -0.0433 3214162 Ald1-H_000567 OC(=O)CCCCCC(=O)N/N=C/c1ccc(c(F)c1)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 N24 compound treatment -0.056 -0.0349 -0.08 0.0 0.00894 0.02 0.0 0.0351373056994819 0.072387511116458 0.0086 0.0767 3214164 Ald1-H_000568 OC(=O)CCCCCCC(=O)N/N=C/c1ccc(c(F)c1)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 O01 compound treatment -0.129 -0.108 -0.25 0.167 0.176 0.48 0.077 0.112137305699482 0.23101772606915 0.266 0.4486 3214166 Ald1-H_000569 OCCOc1ccccc1/C=N/NC(=O)CCCCCCC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 O02 compound treatment 0.16 0.181 0.43 0.25 0.259 0.71 0.08 0.115137305699482 0.23719812405432 0.7937 0.9202 3214168 Ald1-H_000570 OCCOc1ccccc1/C=N/NC(=O)CCCCCC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 O03 compound treatment -0.1 -0.0789 -0.19 0.259 0.268 0.74 -0.265 -0.229862694300518 -0.47354764424021 0.0445 0.0498 3214170 Ald1-H_000571 OCCOc1cccc(/C=N/NC(=O)CCCCCCC(=O)O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 O04 compound treatment -0.1 -0.0789 -0.19 -0.061 -0.0521 -0.14 0.4 0.435137305699482 0.896440575805768 0.3278 0.3538 3214172 Ald1-H_000572 OCCOc1cccc(/C=N/NC(=O)CCCCCC(=O)O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 O05 compound treatment 0.0 0.0211 0.05 0.105 0.114 0.31 -0.114 -0.0788626943005181 -0.162467612319995 0.1156 0.3246 3214174 Ald1-H_000573 OCCOc1ccc(/C=N/NC(=O)CCCCCCC(=O)O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 O06 compound treatment 0.355 0.376 0.88 0.143 0.152 0.42 -0.135 -0.0998626943005181 -0.205730398216184 0.6331 0.6333 3214176 Ald1-H_000574 OCCOc1ccc(/C=N/NC(=O)CCCCCC(=O)O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 O07 compound treatment -0.174 -0.153 -0.36 -0.097 -0.0881 -0.24 0.105 0.140137305699482 0.288701440597402 -0.1807 -0.3469 3214178 Ald1-H_000575 COc1ccc(/C=N/NC(=O)CCCCCCC(=O)O)c(O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 O08 compound treatment -0.067 -0.0459 -0.11 0.233 0.242 0.66 0.036 0.0711373056994819 0.146552286938496 0.4061 0.5892 3214180 Ald1-H_000576 COc1ccc(/C=N/NC(=O)CCCCCC(=O)O)c(O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 O09 compound treatment -0.187 -0.166 -0.39 -0.323 -0.314 -0.86 0.158 0.193137305699482 0.397888471668735 -0.4938 -0.4807 3214182 Ald1-H_000577 COc1ccc(O)c(/C=N/NC(=O)CCCCCCC(=O)O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 O10 compound treatment -0.067 -0.0459 -0.11 -0.121 -0.112 -0.31 -0.091 -0.0558626943005181 -0.11508456110036 -0.3065 -0.886 3214184 Ald1-H_000578 COc1ccc(O)c(/C=N/NC(=O)CCCCCC(=O)O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 O11 mock treatment -0.125 -0.104 -0.24 -0.073 -0.0641 -0.18 -0.214 -0.178862694300518 -0.368480878492323 -0.4555 -0.957 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 O12 mock treatment -0.211 -0.19 -0.45 -0.308 -0.299 -0.82 0.174 0.209137305699482 0.430850594256308 -0.4836 -0.4696 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 O13 compound treatment 0.217 0.238 0.56 -0.476 -0.467 -1.28 -0.192 -0.156862694300518 -0.323157959934411 -0.6041 -0.4204 3214186 Ald1-H_000579 COc1cc(/C=C/C=N/NC(=O)CCCCCCC(=O)O)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 O14 compound treatment -0.136 -0.115 -0.27 0.185 0.194 0.53 0.458 0.493137305699482 1.01592827018572 0.7382 0.6263 3214188 Ald1-H_000580 COc1cc(/C=C/C=N/NC(=O)CCCCCC(=O)O)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 O15 compound treatment 0.136 0.157 0.37 0.167 0.176 0.48 0.0 0.0351373056994819 0.072387511116458 0.5343 0.8719 3214190 Ald1-H_000581 Cc1ccc(O)c(/C=N/NC(=O)CCCCCCC(=O)O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 O16 compound treatment -0.364 -0.343 -0.81 -0.179 -0.17 -0.47 -0.384 -0.348862694300518 -0.718703430985279 -1.1504 -0.9774 3214192 Ald1-H_000582 Cc1ccc(O)c(/C=N/NC(=O)CCCCCC(=O)O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 O17 compound treatment -0.111 -0.0899 -0.21 0.044 0.0529 0.15 -0.14 -0.104862694300518 -0.2160310615248 -0.1628 -0.4853 3214194 Ald1-H_000583 OCc1ccc(/C=N/NC(=O)CCCCCCC(=O)O)o1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 O18 compound treatment 0.111 0.132 0.31 -0.343 -0.334 -0.92 -0.237 -0.201862694300518 -0.415863929711958 -0.5906 -0.5601 3214196 Ald1-H_000584 OCc1ccc(/C=N/NC(=O)CCCCCC(=O)O)o1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 O19 compound treatment -0.048 -0.0269 -0.06 -0.1 -0.0911 -0.25 1.211 1.24613730569948 2.33195818148069 1.1654 0.4967 3214198 Ald1-H_000585 OC(=O)CCCCCCC(=O)N/N=C/c1ccc2ccccc2c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 O20 compound treatment -0.2 -0.179 -0.42 0.143 0.152 0.42 0.048 0.0831373056994819 0.171273878879175 0.097 0.1572 3214200 Ald1-H_000586 OC(=O)CCCCCC(=O)N/N=C/c1ccc2ccccc2c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 O21 compound treatment -0.125 -0.104 -0.24 -0.17 -0.161 -0.44 -0.045 -0.0098626943005181 -0.0203184586610893 -0.4083 -0.8071 3214202 Ald1-H_000587 OC(=O)CCCCCCC(=O)N/N=C/c1ccc(o1)c2cccc(Cl)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 O22 compound treatment 0.063 0.0841 0.2 0.179 0.188 0.52 0.136 0.171137305699482 0.352565553110823 0.616 0.9392 3214204 Ald1-H_000588 OC(=O)CCCCCC(=O)N/N=C/c1ccc(o1)c2cccc(Cl)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 O23 compound treatment -0.187 -0.166 -0.39 -0.132 -0.123 -0.34 -0.25 -0.214862694300518 -0.442645654314361 -0.6761 -0.9941 3214206 Ald1-H_000589 OC(=O)CCCCCCC(=O)N/N=C/c1cc(Br)c(O)c(Br)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 O24 compound treatment -0.027 -0.00588 -0.01 0.409 0.418 1.15 -0.217 -0.181862694300518 -0.374661276477493 0.4387 0.3632 3214208 Ald1-H_000590 OC(=O)CCCCCC(=O)N/N=C/c1cc(Br)c(O)c(Br)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 P01 compound treatment -0.042 -0.0209 -0.05 -0.136 -0.127 -0.35 -0.387 -0.351862694300518 -0.724883828970449 -0.6484 -0.8044 3214210 Ald1-H_000591 OC(=O)CCCCCC(=O)N/N=C/c1ccc(o1)S(=O)(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 P02 compound treatment -0.125 -0.104 -0.24 0.115 0.124 0.34 -0.265 -0.229862694300518 -0.47354764424021 -0.2179 -0.3445 3214212 Ald1-H_000592 OC(=O)CCCCCCC(=O)N/N=C/c1ccc(o1)S(=O)(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 P03 mock treatment -0.185 -0.164 -0.39 -0.176 -0.167 -0.46 -0.261 -0.225862694300518 -0.465307113593317 -0.7562 -0.9966 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 P04 mock treatment 0.115 0.136 0.32 -0.136 -0.127 -0.35 -0.012 0.0231373056994819 0.0476659191757787 0.0108 0.0227 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 P05 mock treatment 0.03 0.0511 0.12 -0.028 -0.0191 -0.05 -0.024 0.0111373056994819 0.0229443272350994 0.0524 0.3939 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 P06 mock treatment -0.179 -0.158 -0.37 -0.15 -0.141 -0.39 -0.36 -0.324862694300518 -0.669260247103921 -0.8246 -0.9611 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 P07 mock treatment 0.0 0.0211 0.05 0.19 0.199 0.55 -0.062 -0.0268626943005181 -0.055340713910385 0.3123 0.5662 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 P08 mock treatment -0.043 -0.0219 -0.05 -0.062 -0.0531 -0.15 0.054 0.0891373056994819 0.183634674849515 -0.0079 -0.0328 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 P09 mock treatment -0.136 -0.115 -0.27 0.1 0.109 0.3 -0.273 -0.237862694300518 -0.490028705533996 -0.2661 -0.4193 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 P10 mock treatment 0.0 0.0211 0.05 0.412 0.421 1.16 0.294 0.329137305699482 0.678066513663101 1.088 0.8109 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 P11 mock treatment 0.05 0.0711 0.17 0.0 0.00894 0.02 -0.105 -0.0698626943005181 -0.143926418364486 0.0277 0.1247 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 P12 mock treatment 0.111 0.132 0.31 0.353 0.362 0.99 -0.187 -0.151862694300518 -0.312857296625794 0.573 0.5267 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 P13 mock treatment 0.308 0.329 0.77 -0.042 -0.0331 -0.09 -0.243 -0.207862694300518 -0.428224725682298 0.1473 0.1656 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 P14 mock treatment -0.107 -0.0859 -0.2 -0.214 -0.205 -0.56 -0.156 -0.120862694300518 -0.248993184112373 -0.5857 -0.9035 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 P15 mock treatment -0.067 -0.0459 -0.11 0.091 0.0999 0.27 0.086 0.121137305699482 0.24955892002466 0.2403 0.6218 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 P16 mock treatment 0.0 0.0211 0.05 -0.176 -0.167 -0.46 0.038 0.0731373056994819 0.150672552261942 -0.1493 -0.3075 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 P17 mock treatment 0.033 0.0541 0.13 0.406 0.415 1.14 0.333 0.368137305699482 0.758411687470308 1.1696 0.8505 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 P18 mock treatment 0.0 0.0211 0.05 0.081 0.0899 0.25 -0.25 -0.214862694300518 -0.442645654314361 -0.0842 -0.1653 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 P19 mock treatment 0.423 0.444 1.04 -0.16 -0.151 -0.42 0.313 0.348137305699482 0.717209034235843 0.7776 0.5832 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 P20 mock treatment 0.125 0.146 0.34 0.286 0.295 0.81 -0.093 -0.0578626943005181 -0.119204826423807 0.5975 0.6726 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 P21 mock treatment -0.15 -0.129 -0.3 0.31 0.319 0.88 0.0 0.0351373056994819 0.072387511116458 0.3727 0.4007 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 P22 mock treatment 0.1 0.121 0.28 -0.057 -0.0481 -0.13 -0.511 -0.475862694300518 -0.980340279024135 -0.4777 -0.4641 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 P23 mock treatment 0.0 0.0211 0.05 -0.029 -0.0201 -0.06 -0.25 -0.214862694300518 -0.442645654314361 -0.2587 -0.5764 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2132 P24 mock treatment -0.059 -0.0379 -0.09 -0.036 -0.0271 -0.07 -0.179 -0.143862694300518 -0.296376235332008 -0.2655 -0.8341 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 A01 compound treatment -0.259 -0.238 -0.56 -0.118 -0.109 -0.3 -0.141 -0.105862694300518 -0.218091194186524 -0.622 -0.9267 3214214 Ald1-H_000593 NNC(=O)CCCCCC(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 A02 compound treatment -0.071 -0.0499 -0.12 -0.062 -0.0531 -0.15 0.0 0.0351373056994819 0.072387511116458 -0.1101 -0.5488 3214215 Ald1-H_000594 NNC(=O)CCCCCC(=O)Nc1ccccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 A03 compound treatment -0.276 -0.255 -0.6 -0.125 -0.116 -0.32 -0.355 -0.319862694300518 -0.658959583795304 -0.9107 -0.9624 3214216 Ald1-H_000595 ONC(=O)CCCCCC(=O)N/N=C/c1ccccc1OCC=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 A04 compound treatment -0.051 -0.0299 -0.07 0.05 0.0589 0.16 -0.391 -0.355862694300518 -0.733124359617342 -0.3703 -0.4911 3214218 Ald1-H_000596 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccccc2OCC=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 A05 compound treatment 0.167 0.188 0.44 0.375 0.384 1.05 0.071 0.106137305699482 0.21865693009881 0.9908 0.8507 3214220 Ald1-H_000597 COc1ccc(/C=N/NC(=O)CCCCCC(=O)NO)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 A06 compound treatment -0.235 -0.214 -0.5 -0.103 -0.0941 -0.26 -0.043 -0.0078626943005181 -0.0161981933376428 -0.4491 -0.7936 3214222 Ald1-H_000598 COc1ccc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 A07 compound treatment -0.227 -0.206 -0.48 -0.105 -0.0961 -0.26 -0.235 -0.199862694300518 -0.411743664388511 -0.6697 -0.973 3214224 Ald1-H_000599 ONC(=O)CCCCCC(=O)N/N=C/c1ccccc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 A08 compound treatment 0.0 0.0211 0.05 -0.087 -0.0781 -0.21 -0.222 -0.186862694300518 -0.384961939786109 -0.3174 -0.7157 3214226 Ald1-H_000600 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 A09 compound treatment 1.118 1.14 2.54 -0.217 -0.208 -0.57 -0.381 -0.345862694300518 -0.71252303300011 0.723 0.2682 3214228 Ald1-H_000601 ONC(=O)CCCCCC(=O)N/N=C/c1ccc2OCCOc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 A10 compound treatment -0.067 -0.0459 -0.11 0.0 0.00894 0.02 0.05 0.0851373056994819 0.175394144202622 0.0531 0.2562 3214230 Ald1-H_000602 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccc3OCCOc3c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 A11 compound treatment -0.533 -0.512 -1.2 -0.091 -0.0821 -0.23 -0.591 -0.555862694300518 -1.145150891962 -1.4866 -0.8865 3214232 Ald1-H_000603 ONC(=O)CCCCCC(=O)N/N=C/COCc1ccccc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 A12 compound treatment 0.043 0.0641 0.15 0.048 0.0569 0.16 -0.476 -0.440862694300518 -0.908235635863821 -0.347 -0.3715 3214234 Ald1-H_000604 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/COCc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 A13 mock treatment -0.133 -0.112 -0.26 0.0 0.00894 0.02 0.03 0.0651373056994819 0.134191490968156 -0.0603 -0.2034 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 A14 mock treatment 0.194 0.215 0.51 0.125 0.134 0.37 -0.069 -0.0338626943005181 -0.0697616425424479 0.4644 0.7376 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 A15 compound treatment 0.0 0.0211 0.05 0.063 0.0719 0.2 0.425 0.460137305699482 0.94794389234885 0.6901 0.7117 3214236 Ald1-H_000605 ONC(=O)CCCCCC(=O)N/N=C/c1ccc(cc1)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 A16 compound treatment -0.167 -0.146 -0.34 -0.05 -0.0411 -0.11 -0.087 -0.0518626943005181 -0.106844030453467 -0.325 -0.8626 3214238 Ald1-H_000606 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccc(cc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 A17 compound treatment -0.393 -0.372 -0.87 0.15 0.159 0.44 0.0 0.0351373056994819 0.072387511116458 -0.2111 -0.2154 3214240 Ald1-H_000607 ONC(=O)CCCCCC(=O)N/N=C/c1ccccc1Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 A18 compound treatment 0.0 0.0211 0.05 -0.24 -0.231 -0.63 -0.098 -0.0628626943005181 -0.129505489732423 -0.4126 -0.635 3214242 Ald1-H_000608 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccccc2Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 A19 compound treatment -0.362 -0.341 -0.8 -0.143 -0.134 -0.37 -0.256 -0.220862694300518 -0.4550064502847 -0.9384 -0.9451 3214244 Ald1-H_000609 ONC(=O)CCCCCC(=O)N/N=C/c1cccc(Br)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 A20 compound treatment -0.3 -0.279 -0.66 0.0 0.00894 0.02 -0.206 -0.170862694300518 -0.351999817198537 -0.5678 -0.7622 3214246 Ald1-H_000610 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2cccc(Br)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 A21 compound treatment -0.176 -0.155 -0.36 0.25 0.259 0.71 0.045 0.0801373056994819 0.165093480894005 0.2957 0.3623 3214248 Ald1-H_000611 ONC(=O)CCCCCC(=O)N/N=C/c1ccc(Br)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 A22 compound treatment 0.0 0.0211 0.05 -0.261 -0.252 -0.69 -0.362 -0.326862694300518 -0.673380512427367 -0.76 -0.7857 3214250 Ald1-H_000612 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccc(Br)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 A23 compound treatment -0.067 -0.0459 -0.11 0.455 0.464 1.27 -0.036 -8.62694300518101E-4 -0.00177726470557985 0.6727 0.5258 3214252 Ald1-H_000613 ONC(=O)CCCCCC(=O)N/N=C/C(=C/c1ccccc1)/Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 A24 compound treatment -0.273 -0.252 -0.59 -0.045 -0.0361 -0.1 0.1 0.135137305699482 0.278400777288785 -0.2386 -0.3603 3214254 Ald1-H_000614 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/C(=C/c2ccccc2)/Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 B01 compound treatment 0.269 0.29 0.68 -0.187 -0.178 -0.49 -0.36 -0.324862694300518 -0.669260247103921 -0.2748 -0.2559 3214256 Ald1-H_000615 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2c(O)ccc3ccccc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 B02 compound treatment -0.409 -0.388 -0.91 -0.187 -0.178 -0.49 -0.382 -0.346862694300518 -0.714583165661833 -1.2219 -0.9713 3214258 Ald1-H_000616 ONC(=O)CCCCCC(=O)N/N=C/c1c(O)ccc2ccccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 B03 compound treatment 0.1 0.121 0.28 0.111 0.12 0.33 0.105 0.140137305699482 0.288701440597402 0.5215 0.9978 3214260 Ald1-H_000617 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccc(O)c3ccccc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 B04 compound treatment -0.28 -0.259 -0.61 0.04 0.0489 0.13 -0.175 -0.139862694300518 -0.288135704685115 -0.4403 -0.6409 3214262 Ald1-H_000618 ONC(=O)CCCCCC(=O)N/N=C/c1ccc(O)c2ccccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 B05 compound treatment -0.25 -0.229 -0.54 -0.029 -0.0201 -0.06 -0.2 -0.164862694300518 -0.339639021228197 -0.5388 -0.8432 3214264 Ald1-H_000619 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccc([N+](=O)[O-])c(O)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 B06 compound treatment -0.3 -0.279 -0.66 -0.192 -0.183 -0.5 -0.042 -0.00686269430051811 -0.0141380606759195 -0.6773 -0.8192 3214266 Ald1-H_000620 ONC(=O)CCCCCC(=O)N/N=C/c1ccc([N+](=O)[O-])c(O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 B07 compound treatment -0.41 -0.389 -0.91 -0.067 -0.0581 -0.16 -0.174 -0.138862694300518 -0.286075572023392 -0.7854 -0.8083 3214268 Ald1-H_000621 Oc1ccc([N+](=O)[O-])c(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 B08 compound treatment -0.286 -0.265 -0.62 0.273 0.282 0.77 3.333 3.36813730569948 3.32294374248146 2.006 0.5784 3214270 Ald1-H_000622 ONC(=O)CCCCCC(=O)N/N=C/c1cc(O)ccc1[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 B09 compound treatment 0.067 0.0881 0.21 -0.038 -0.0291 -0.08 0.222 0.257137305699482 0.529736962019025 0.3794 0.6605 3214272 Ald1-H_000623 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccc(cc2)n3ccnc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 B10 compound treatment 0.0 0.0211 0.05 -0.172 -0.163 -0.45 0.316 0.351137305699482 0.723389432221013 0.1877 0.2202 3214274 Ald1-H_000624 ONC(=O)CCCCCC(=O)N/N=C/c1ccc(cc1)n2ccnc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 B11 compound treatment -0.059 -0.0379 -0.09 0.029 0.0379 0.1 0.0 0.0351373056994819 0.072387511116458 0.0505 0.3258 3214276 Ald1-H_000625 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2c[nH]c3ccccc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 B12 compound treatment 0.056 0.0771 0.18 -0.114 -0.105 -0.29 0.3 0.335137305699482 0.69042730963344 0.3367 0.4373 3214278 Ald1-H_000626 ONC(=O)CCCCCC(=O)N/N=C/c1c[nH]c2ccccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 B13 mock treatment 0.0 0.0211 0.05 0.063 0.0719 0.2 -0.3 -0.264862694300518 -0.545652287400524 -0.1722 -0.2957 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 B14 mock treatment -0.25 -0.229 -0.54 0.118 0.127 0.35 0.179 0.214137305699482 0.441151257564924 0.1452 0.1865 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 B15 compound treatment -0.045 -0.0239 -0.06 0.167 0.176 0.48 -0.19 -0.154862694300518 -0.319037694610964 0.0625 0.1074 3214280 Ald1-H_000627 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccc(I)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 B16 compound treatment 0.259 0.28 0.66 0.25 0.259 0.71 -0.217 -0.181862694300518 -0.374661276477493 0.5749 0.553 3214282 Ald1-H_000628 ONC(=O)CCCCCC(=O)N/N=C/c1ccc(I)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 B17 compound treatment -0.5 -0.479 -1.13 -0.167 -0.158 -0.43 -0.421 -0.385862694300518 -0.794928339469041 -1.3601 -0.9409 3214284 Ald1-H_000629 C/C=C(/C)\C=N\NC(=O)CCCCCC(=O)Nc1ccccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 B18 compound treatment 0.381 0.402 0.95 -0.292 -0.283 -0.78 -0.433 -0.397862694300518 -0.81964993140972 -0.3761 -0.2552 3214286 Ald1-H_000630 C/C=C(/C)\C=N\NC(=O)CCCCCC(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 B19 compound treatment -0.038 -0.0169 -0.04 0.0 0.00894 0.02 0.543 0.578137305699482 1.1910395464322 0.6789 0.5696 3214288 Ald1-H_000631 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccccc2[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 B20 compound treatment -0.143 -0.122 -0.29 -0.174 -0.165 -0.45 -0.4 -0.364862694300518 -0.751665553572852 -0.8614 -0.9327 3214290 Ald1-H_000632 ONC(=O)CCCCCC(=O)N/N=C/c1ccccc1[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 B21 compound treatment -0.214 -0.193 -0.45 0.393 0.402 1.1 -0.263 -0.227862694300518 -0.469427378916763 0.1046 0.0816 3214292 Ald1-H_000633 Cc1ccc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)o1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 B22 compound treatment -0.05 -0.0289 -0.07 -0.519 -0.51 -1.4 -0.235 -0.199862694300518 -0.411743664388511 -1.0861 -0.7427 3214294 Ald1-H_000634 Cc1ccc(/C=N/NC(=O)CCCCCC(=O)NO)o1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 B23 compound treatment -0.056 -0.0349 -0.08 -0.24 -0.231 -0.63 0.167 0.202137305699482 0.416429665624245 -0.1735 -0.2272 3214296 Ald1-H_000635 Cc1[nH]cnc1/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 B24 compound treatment -0.105 -0.0839 -0.2 0.0 0.00894 0.02 0.05 0.0851373056994819 0.175394144202622 0.0015 0.0057 3214298 Ald1-H_000636 Cc1[nH]cnc1/C=N/NC(=O)CCCCCC(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 C01 compound treatment -0.161 -0.14 -0.33 -0.286 -0.277 -0.76 -0.286 -0.250862694300518 -0.516810430136398 -0.9279 -0.9495 3214300 Ald1-H_000637 ONC(=O)CCCCCC(=O)N/N=C/c1ccc(Br)o1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 C02 compound treatment 0.087 0.108 0.25 0.577 0.586 1.61 0.04 0.0751373056994819 0.154792817585389 1.1658 0.712 3214302 Ald1-H_000638 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccc(Br)o2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 C03 compound treatment -0.143 -0.122 -0.29 -0.357 -0.348 -0.96 -0.208 -0.172862694300518 -0.356120082521983 -0.9233 -0.871 3214304 Ald1-H_000639 ONC(=O)CCCCCC(=O)N/N=C/c1ccc(O)cc1Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 C04 compound treatment -0.174 -0.153 -0.36 0.094 0.103 0.28 -0.141 -0.105862694300518 -0.218091194186524 -0.1702 -0.3359 3214306 Ald1-H_000640 Oc1ccc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)c(Br)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 C05 compound treatment -0.286 -0.265 -0.62 -0.178 -0.169 -0.46 0.233 0.268137305699482 0.552398421297981 -0.309 -0.3241 3214308 Ald1-H_000641 ONC(=O)CCCCCC(=O)N/N=C/c1cc(O)ccc1Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 C06 compound treatment 0.042 0.0631 0.15 -0.379 -0.37 -1.02 -0.051 -0.0158626943005181 -0.032679254631429 -0.5202 -0.506 3214310 Ald1-H_000642 Oc1ccc(Br)c(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 C07 compound treatment -0.208 -0.187 -0.44 -0.138 -0.129 -0.35 0.35 0.385137305699482 0.793433942719604 -5.0E-4 -5.0E-4 3214312 Ald1-H_000643 COc1cc(Br)cc(/C=N/NC(=O)CCCCCC(=O)NO)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 C08 compound treatment -0.176 -0.155 -0.36 -0.286 -0.277 -0.76 0.25 0.285137305699482 0.587420676547277 -0.3107 -0.3022 3214314 Ald1-H_000644 COc1cc(Br)cc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 C09 compound treatment 0.0 0.0211 0.05 -0.196 -0.187 -0.51 -0.138 -0.102862694300518 -0.211910796201354 -0.3904 -0.6995 3214316 Ald1-H_000645 COc1ccc(Br)c(/C=N/NC(=O)CCCCCC(=O)NO)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 C10 compound treatment -0.187 -0.166 -0.39 -0.161 -0.152 -0.42 -0.143 -0.107862694300518 -0.22221145950997 -0.5948 -0.9698 3214318 Ald1-H_000646 COc1ccc(Br)c(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 C11 mock treatment -0.187 -0.166 -0.39 -0.268 -0.259 -0.71 -0.108 -0.0728626943005181 -0.150106816349656 -0.7229 -0.8757 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 C12 mock treatment -0.118 -0.0969 -0.23 -0.318 -0.309 -0.85 -0.13 -0.0948626943005181 -0.195429734907568 -0.7347 -0.8157 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 C13 compound treatment -0.194 -0.173 -0.41 -0.526 -0.517 -1.42 0.043 0.0781373056994819 0.160973215570559 -0.9621 -0.6472 3214320 Ald1-H_000647 COc1ccc(Br)cc1/C=N/NC(=O)CCCCCC(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 C14 compound treatment 0.476 0.497 1.17 -0.375 -0.366 -1.01 -0.28 -0.244862694300518 -0.504449634166059 -0.1968 -0.1213 3214322 Ald1-H_000648 COc1ccc(Br)cc1/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 C15 mock treatment 0.0 0.0211 0.05 -0.273 -0.264 -0.73 -0.064 -0.0288626943005181 -0.0594609792338315 -0.4245 -0.5818 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 C16 mock treatment 0.227 0.248 0.58 0.229 0.238 0.65 0.119 0.154137305699482 0.317543297861528 0.8978 0.9631 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 C17 compound treatment -0.391 -0.37 -0.87 -0.432 -0.423 -1.16 -0.356 -0.320862694300518 -0.661019716457028 -1.5552 -0.9748 3214324 Ald1-H_000649 ONC(=O)CCCCCC(=O)N/N=C/c1cc2OCOc2cc1Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 C18 compound treatment 0.217 0.238 0.56 -0.143 -0.134 -0.37 -0.207 -0.171862694300518 -0.35405994986026 -0.0937 -0.1236 3214326 Ald1-H_000650 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2cc3OCOc3cc2Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 C19 compound treatment 0.44 0.461 1.08 -0.156 -0.147 -0.4 0.593 0.628137305699482 1.29404617951836 1.1401 0.6567 3214328 Ald1-H_000651 ONC(=O)CCCCCC(=O)N/N=C/c1cccnc1Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 C20 compound treatment -0.062 -0.0409 -0.1 0.867 0.876 2.41 -0.167 -0.131862694300518 -0.271654643391329 1.1772 0.4856 3214330 Ald1-H_000652 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2cccnc2Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 C21 compound treatment 0.0 0.0211 0.05 0.517 0.526 1.45 0.524 0.559137305699482 1.15189702585945 1.5281 0.8266 3214332 Ald1-H_000653 ONC(=O)CCCCCC(=O)N/N=C/c1ccncc1Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 C22 compound treatment -0.067 -0.0459 -0.11 -0.273 -0.264 -0.73 0.095 0.130137305699482 0.268100113980169 -0.3264 -0.418 3214334 Ald1-H_000654 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccncc2Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 C23 compound treatment -0.5 -0.479 -1.13 0.219 0.228 0.63 -0.576 -0.540862694300518 -1.11424890203615 -0.9321 -0.5471 3214336 Ald1-H_000655 ONC(=O)CCCCCC(=O)N/N=C/c1cc(Br)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 C24 compound treatment 0.167 0.188 0.44 0.156 0.165 0.45 0.36 0.395137305699482 0.814035269336837 0.9872 0.957 3214338 Ald1-H_000656 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2cc(Br)ccc2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 D01 compound treatment 0.042 0.0631 0.15 -0.348 -0.339 -0.93 -0.103 -0.0678626943005181 -0.139806153041039 -0.5329 -0.5587 3214340 Ald1-H_000657 Cc1ccsc1/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 D02 compound treatment 0.045 0.0661 0.16 -0.143 -0.134 -0.37 -0.486 -0.450862694300518 -0.928836962481053 -0.6591 -0.6518 3214342 Ald1-H_000658 Cc1ccsc1/C=N/NC(=O)CCCCCC(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 D03 compound treatment 0.037 0.0581 0.14 0.147 0.156 0.43 0.03 0.0651373056994819 0.134191490968156 0.4038 0.8603 3214344 Ald1-H_000659 CC1(C)[C@@H]2C[C@H]1C(=CC2)/C=N/NC(=O)CCCCCC(=O)Nc3ccccc3O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 D04 compound treatment -0.321 -0.3 -0.71 0.433 0.442 1.21 -0.143 -0.107862694300518 -0.22221145950997 0.1655 0.1164 3214346 Ald1-H_000660 CC1(C)[C@@H]2C[C@H]1C(=CC2)/C=N/NC(=O)CCCCCC(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 D05 compound treatment 0.269 0.29 0.68 0.367 0.376 1.03 0.486 0.521137305699482 1.07361198471397 1.6103 0.9826 3214348 Ald1-H_000661 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2cccc3ccccc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 D06 compound treatment -0.241 -0.22 -0.52 -0.25 -0.241 -0.66 -0.133 -0.0978626943005181 -0.201610132892737 -0.7975 -0.9227 3214350 Ald1-H_000662 ONC(=O)CCCCCC(=O)N/N=C/c1cccc2ccccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 D07 compound treatment 0.217 0.238 0.56 0.319 0.328 0.9 0.0 0.0351373056994819 0.072387511116458 0.8855 0.8326 3214352 Ald1-H_000663 COc1cc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)c(cc1OC)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 D08 compound treatment 0.238 0.259 0.61 -0.226 -0.217 -0.6 -0.076 -0.0408626943005181 -0.0841825711745108 -0.041 -0.0479 3214354 Ald1-H_000664 COc1cc(/C=N/NC(=O)CCCCCC(=O)NO)c(cc1OC)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 D09 compound treatment -0.211 -0.19 -0.45 0.067 0.0759 0.21 0.2 0.235137305699482 0.484414043461113 0.1423 0.2058 3214356 Ald1-H_000665 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccc3ccccc3c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 D10 compound treatment 0.211 0.232 0.55 -0.032 -0.0231 -0.06 -0.5 -0.464862694300518 -0.957678819745179 -0.2742 -0.2483 3214358 Ald1-H_000666 ONC(=O)CCCCCC(=O)N/N=C/c1ccc2ccccc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 D11 mock treatment -0.042 -0.0209 -0.05 0.067 0.0759 0.21 0.235 0.270137305699482 0.556518686621428 0.4134 0.6932 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 D12 mock treatment 0.0 0.0211 0.05 0.074 0.0829 0.23 0.179 0.214137305699482 0.441151257564924 0.415 0.8315 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 D13 compound treatment -0.391 -0.37 -0.87 -0.542 -0.533 -1.46 -0.28 -0.244862694300518 -0.504449634166059 -1.6393 -0.9226 3214360 Ald1-H_000667 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccc(s2)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 D14 compound treatment -0.037 -0.0159 -0.04 -0.308 -0.299 -0.82 -0.086 -0.0508626943005181 -0.104783897791744 -0.5565 -0.6711 3214362 Ald1-H_000668 ONC(=O)CCCCCC(=O)N/N=C/c1ccc(s1)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 D15 mock treatment 0.304 0.325 0.76 0.03 0.0389 0.11 -0.118 -0.0828626943005181 -0.170708142966888 0.4048 0.5118 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 D16 mock treatment 0.786 0.807 1.9 0.032 0.0409 0.11 0.083 0.118137305699482 0.24337852203949 1.3017 0.6788 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 D17 compound treatment 0.0 0.0211 0.05 -0.088 -0.0791 -0.22 -0.385 -0.349862694300518 -0.720763563647003 -0.5129 -0.6798 3214364 Ald1-H_000669 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2c(F)c(F)c(F)c(F)c2F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 D18 compound treatment -0.231 -0.21 -0.49 -0.129 -0.12 -0.33 -0.522 -0.486862694300518 -1.00300173830309 -1.0546 -0.9048 3214366 Ald1-H_000670 ONC(=O)CCCCCC(=O)N/N=C/c1c(F)c(F)c(F)c(F)c1F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 D19 compound treatment -0.13 -0.109 -0.26 -0.057 -0.0481 -0.13 -0.161 -0.125862694300518 -0.259293847420989 -0.3738 -0.9643 3214368 Ald1-H_000671 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/CCC=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 D20 compound treatment -0.2 -0.179 -0.42 -0.133 -0.124 -0.34 0.0 0.0351373056994819 0.072387511116458 -0.398 -0.7284 3214370 Ald1-H_000672 ONC(=O)CCCCCC(=O)N/N=C/CCC=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 D21 compound treatment -0.118 -0.0969 -0.23 -0.176 -0.167 -0.46 -0.158 -0.122862694300518 -0.253113449435819 -0.5427 -0.9495 3214372 Ald1-H_000673 CC(=C)[C@H]1CCC(=CC1)/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 D22 compound treatment -0.35 -0.329 -0.77 -0.581 -0.572 -1.57 -0.436 -0.400862694300518 -0.82583032939489 -1.831 -0.9454 3214374 Ald1-H_000674 CC(=C)[C@H]1CCC(=CC1)/C=N/NC(=O)CCCCCC(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 D23 compound treatment -0.261 -0.24 -0.56 -0.233 -0.224 -0.62 -0.265 -0.229862694300518 -0.47354764424021 -0.9547 -0.9944 3214376 Ald1-H_000675 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2cccc(Oc3ccccc3)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 D24 compound treatment 0.0 0.0211 0.05 0.48 0.489 1.34 0.061 0.0961373056994819 0.198055603481578 0.9187 0.676 3214378 Ald1-H_000676 ONC(=O)CCCCCC(=O)N/N=C/c1cccc(Oc2ccccc2)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 E01 mock treatment 0.357 0.378 0.89 0.0 0.00894 0.02 0.458 0.493137305699482 1.01592827018572 1.1143 0.8251 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 E02 mock treatment -0.28 -0.259 -0.61 0.0 0.00894 0.02 0.049 0.0841373056994819 0.173334011540898 -0.2374 -0.3746 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 E03 compound treatment -0.437 -0.416 -0.98 -0.176 -0.167 -0.46 -0.383 -0.347862694300518 -0.716643298323556 -1.2436 -0.9591 3214380 Ald1-H_000677 ONC(=O)CCCCCC(=O)N/N=C/c1ccc(Br)s1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 E04 compound treatment -0.321 -0.3 -0.71 -0.158 -0.149 -0.41 -0.169 -0.133862694300518 -0.275774908714775 -0.803 -0.9325 3214382 Ald1-H_000678 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccc(Br)s2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 E05 compound treatment -0.071 -0.0499 -0.12 -0.125 -0.116 -0.32 -0.111 -0.0758626943005181 -0.156287214334825 -0.3421 -0.9147 3214384 Ald1-H_000679 COc1cc(/C=N/NC(=O)CCCCCC(=O)NO)c(Br)cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 E06 compound treatment 0.349 0.37 0.87 -0.087 -0.0781 -0.21 -0.049 -0.0138626943005181 -0.0285589893079824 0.3624 0.4039 3214386 Ald1-H_000680 COc1cc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)c(Br)cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 E07 compound treatment -0.391 -0.37 -0.87 -0.577 -0.568 -1.56 -0.5 -0.464862694300518 -0.957678819745179 -1.9565 -0.965 3214388 Ald1-H_000681 ONC(=O)CCCCCC(=O)N/N=C/c1ccc(OCc2ccccc2)cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 E08 compound treatment 0.438 0.459 1.08 -0.217 -0.208 -0.57 -0.29 -0.254862694300518 -0.525050960783292 -0.0096 -0.0072 3214390 Ald1-H_000682 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccc(OCc3ccccc3)cc2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 E09 mock treatment 0.067 0.0881 0.21 -0.042 -0.0331 -0.09 -0.067 -0.0318626943005181 -0.0656413772190014 0.0293 0.1245 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 E10 mock treatment 0.071 0.0921 0.22 -0.048 -0.0391 -0.11 -0.148 -0.112862694300518 -0.232512122818587 -0.0711 -0.2119 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 E11 compound treatment -0.467 -0.446 -1.05 0.375 0.384 1.05 1.032 1.06713730569948 2.16520787753549 1.2536 0.4772 3214392 Ald1-H_000683 CC(C)(C)OC(=O)NC1(CCCC1)/C=N/NC(=O)CCCCCC(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 E12 compound treatment 0.0 0.0211 0.05 -0.045 -0.0361 -0.1 -0.45 -0.414862694300518 -0.854672186659016 -0.522 -0.6056 3214394 Ald1-H_000684 CC(C)(C)OC(=O)NC1(CCCC1)/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 E13 compound treatment 0.0 0.0211 0.05 0.0 0.00894 0.02 0.036 0.0711373056994819 0.146552286938496 0.1275 0.8136 3214396 Ald1-H_000685 CC(C)(C)OC(=O)N1CCC[C@H]1/C=N/NC(=O)CCCCCC(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 E14 compound treatment -0.286 -0.265 -0.62 -0.059 -0.0501 -0.14 0.429 0.464137305699482 0.956184422995743 0.1129 0.0982 3214398 Ald1-H_000686 CC(C)(C)OC(=O)N1CCC[C@H]1/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 E15 compound treatment -0.5 -0.479 -1.13 -0.125 -0.116 -0.32 -0.36 -0.324862694300518 -0.669260247103921 -1.2209 -0.9053 3214400 Ald1-H_000687 CC(C)(C)OC(=O)Nc1cccc(/C=N/NC(=O)CCCCCC(=O)NO)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 E16 compound treatment -0.415 -0.394 -0.93 -0.053 -0.0441 -0.12 -0.148 -0.112862694300518 -0.232512122818587 -0.7391 -0.7675 3214402 Ald1-H_000688 CC(C)(C)OC(=O)Nc1cccc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 E17 mock treatment 0.036 0.0571 0.13 -0.083 -0.0741 -0.2 0.184 0.219137305699482 0.451451920873541 0.2207 0.4302 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 E18 mock treatment 0.188 0.209 0.49 0.091 0.0999 0.27 -0.067 -0.0318626943005181 -0.0656413772190014 0.4047 0.7134 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 E19 compound treatment -0.345 -0.324 -0.76 -0.28 -0.271 -0.74 0.732 0.767137305699482 1.58040461949789 0.0425 0.0223 3214404 Ald1-H_000689 ONC(=O)CCCCCC(=O)N/N=C/c1cccc(c1)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 E20 compound treatment -0.133 -0.112 -0.26 -0.13 -0.121 -0.33 0.0 0.0351373056994819 0.072387511116458 -0.3022 -0.7023 3214406 Ald1-H_000690 OC(=O)c1cccc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 E21 compound treatment 0.0 0.0211 0.05 0.182 0.191 0.52 -0.207 -0.171862694300518 -0.35405994986026 0.1272 0.2003 3214408 Ald1-H_000691 ONC(=O)CCCCCC(=O)N/N=C/c1ccccc1C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 E22 compound treatment -0.071 -0.0499 -0.12 0.095 0.104 0.29 0.0 0.0351373056994819 0.072387511116458 0.1389 0.4381 3214410 Ald1-H_000692 OC(=O)c1ccccc1/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 E23 compound treatment -0.312 -0.291 -0.68 -0.097 -0.0881 -0.24 -0.115 -0.0798626943005181 -0.164527744981719 -0.6298 -0.8462 3214412 Ald1-H_000693 ONC(=O)CCCCCC(=O)N/N=C/c1ccc(cc1)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 E24 compound treatment -0.053 -0.0319 -0.08 0.0 0.00894 0.02 -0.218 -0.182862694300518 -0.376721409139216 -0.2466 -0.6407 3214414 Ald1-H_000694 OC(=O)c1ccc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 F01 mock treatment 0.238 0.259 0.61 0.118 0.127 0.35 0.32 0.355137305699482 0.731629962867906 0.9757 0.9621 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 F02 mock treatment -0.045 -0.0239 -0.06 -0.053 -0.0441 -0.12 -0.19 -0.154862694300518 -0.319037694610964 -0.2865 -0.8285 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 F03 compound treatment 0.318 0.339 0.8 0.0 0.00894 0.02 0.0 0.0351373056994819 0.072387511116458 0.5166 0.6446 3214416 Ald1-H_000695 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2cn(c3ccccc23)S(=O)(=O)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 F04 compound treatment 0.464 0.485 1.14 -0.042 -0.0331 -0.09 -0.138 -0.102862694300518 -0.211910796201354 0.4841 0.4158 3214418 Ald1-H_000696 ONC(=O)CCCCCC(=O)N/N=C/c1cn(c2ccccc12)S(=O)(=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 F05 compound treatment -0.414 -0.393 -0.92 -0.031 -0.0221 -0.06 0.143 0.178137305699482 0.366986481742886 -0.3567 -0.3581 3214420 Ald1-H_000697 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccccn2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 F06 compound treatment -0.087 -0.0659 -0.15 0.16 0.169 0.46 -0.107 -0.0718626943005181 -0.148046683687932 0.0931 0.182 3214422 Ald1-H_000698 ONC(=O)CCCCCC(=O)N/N=C/c1ccccn1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 F07 compound treatment -0.049 -0.0279 -0.07 0.208 0.217 0.6 -0.217 -0.181862694300518 -0.374661276477493 0.09 0.1272 3214424 Ald1-H_000699 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2cccnc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 F08 compound treatment 0.071 0.0921 0.22 -0.037 -0.0281 -0.08 0.143 0.178137305699482 0.366986481742886 0.2925 0.6753 3214426 Ald1-H_000700 ONC(=O)CCCCCC(=O)N/N=C/c1cccnc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 F09 mock treatment -0.071 -0.0499 -0.12 0.042 0.0509 0.14 0.188 0.223137305699482 0.459692451520434 0.2785 0.563 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 F10 mock treatment -0.056 -0.0349 -0.08 0.207 0.216 0.59 -0.178 -0.142862694300518 -0.294316102670285 0.1253 0.1877 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 F11 compound treatment -0.25 -0.229 -0.54 0.038 0.0469 0.13 0.316 0.351137305699482 0.723389432221013 0.1813 0.199 3214428 Ald1-H_000701 Cc1ncc(CO)c(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 F12 compound treatment -0.278 -0.257 -0.6 -0.1 -0.0911 -0.25 -0.2 -0.164862694300518 -0.339639021228197 -0.6894 -0.9355 3214430 Ald1-H_000702 Cc1ncc(CO)c(/C=N/NC(=O)CCCCCC(=O)NO)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 F13 compound treatment -0.068 -0.0469 -0.11 -0.176 -0.167 -0.46 -0.333 -0.297862694300518 -0.613636665237392 -0.683 -0.8821 3214432 Ald1-H_000703 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccc[nH]2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 F14 compound treatment -0.158 -0.137 -0.32 -0.316 -0.307 -0.84 -0.143 -0.107862694300518 -0.22221145950997 -0.8013 -0.8616 3214434 Ald1-H_000704 ONC(=O)CCCCCC(=O)N/N=C/c1ccc[nH]1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 F15 compound treatment 0.2 0.221 0.52 0.0 0.00894 0.02 -0.051 -0.0158626943005181 -0.032679254631429 0.2956 0.5666 3214436 Ald1-H_000705 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccc(cc2)N3CCCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 F16 compound treatment 0.094 0.115 0.27 -0.179 -0.17 -0.47 -0.25 -0.214862694300518 -0.442645654314361 -0.369 -0.5284 3214438 Ald1-H_000706 ONC(=O)CCCCCC(=O)N/N=C/c1ccc(cc1)N2CCCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 F17 mock treatment -0.267 -0.246 -0.58 0.148 0.157 0.43 0.045 0.0801373056994819 0.165093480894005 0.0103 0.014 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 F18 mock treatment -0.28 -0.259 -0.61 0.154 0.163 0.45 -0.087 -0.0518626943005181 -0.106844030453467 -0.1548 -0.2028 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 F19 compound treatment -0.319 -0.298 -0.7 -0.154 -0.145 -0.4 -0.136 -0.100862694300518 -0.207790530877907 -0.7547 -0.9065 3214440 Ald1-H_000707 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccccc2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 F20 compound treatment -0.2 -0.179 -0.42 -0.48 -0.471 -1.29 -0.474 -0.438862694300518 -0.904115370540374 -1.5122 -0.9255 3214442 Ald1-H_000708 ONC(=O)CCCCCC(=O)N/N=C/c1ccccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 F21 compound treatment 0.133 0.154 0.36 0.04 0.0489 0.13 -0.353 -0.317862694300518 -0.654839318471858 -0.0911 -0.1198 3214444 Ald1-H_000709 CCCCCCC/C=N/NC(=O)CCCCCC(=O)Nc1ccccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 F22 compound treatment -0.056 -0.0349 -0.08 0.083 0.0919 0.25 -0.111 -0.0758626943005181 -0.156287214334825 0.0082 0.0268 3214446 Ald1-H_000710 CCCCCCC/C=N/NC(=O)CCCCCC(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 F23 compound treatment -0.062 -0.0409 -0.1 0.115 0.124 0.34 -0.2 -0.164862694300518 -0.339639021228197 -0.055 -0.1121 3214448 Ald1-H_000711 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2nccs2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 F24 compound treatment 0.211 0.232 0.55 -0.071 -0.0621 -0.17 0.316 0.351137305699482 0.723389432221013 0.6345 0.688 3214450 Ald1-H_000712 ONC(=O)CCCCCC(=O)N/N=C/c1nccs1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 G01 compound treatment -0.222 -0.201 -0.47 -0.263 -0.254 -0.7 -0.269 -0.233862694300518 -0.481788174887103 -0.954 -0.9826 3214452 Ald1-H_000713 ONC(=O)CCCCCC(=O)N/N=C/c1ccccc1Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 G02 compound treatment 0.818 0.839 1.97 -0.032 -0.0231 -0.06 -0.208 -0.172862694300518 -0.356120082521983 0.8975 0.4472 3214454 Ald1-H_000714 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccccc2Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 G03 mock treatment 0.143 0.164 0.39 -0.553 -0.544 -1.49 -0.125 -0.0898626943005181 -0.185129071598951 -0.7471 -0.4804 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 G04 mock treatment 1.4 1.42 2.81 -0.041 -0.0321 -0.09 -0.233 -0.197862694300518 -0.407623399065065 1.3349 0.4703 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 G05 compound treatment 0.036 0.0571 0.13 0.184 0.193 0.53 0.0 0.0351373056994819 0.072387511116458 0.4255 0.7712 3214456 Ald1-H_000715 ONC(=O)CCCCCC(=O)N/N=C/c1cccnc1Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 G06 compound treatment -0.095 -0.0739 -0.17 0.0 0.00894 0.02 -0.2 -0.164862694300518 -0.339639021228197 -0.2822 -0.7383 3214458 Ald1-H_000716 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2cccnc2Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 G07 compound treatment 0.083 0.104 0.24 -0.25 -0.241 -0.66 0.125 0.160137305699482 0.329904093831867 -0.0505 -0.0648 3214460 Ald1-H_000717 ONC(=O)CCCCCC(=O)N/N=C/C=C/c1ccccc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 G08 compound treatment -0.111 -0.0899 -0.21 -0.243 -0.234 -0.64 -0.048 -0.0128626943005181 -0.0264988566462592 -0.5087 -0.7508 3214462 Ald1-H_000718 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/C=C/c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 G09 compound treatment -0.111 -0.0899 -0.21 0.0 0.00894 0.02 -0.19 -0.154862694300518 -0.319037694610964 -0.2921 -0.7616 3214464 Ald1-H_000719 C[C@H](CCC=C(C)C)C/C=N/NC(=O)CCCCCC(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 G10 compound treatment -0.133 -0.112 -0.26 -0.133 -0.124 -0.34 -0.094 -0.0588626943005181 -0.12126495908553 -0.4188 -0.936 3214466 Ald1-H_000720 C[C@H](CCC=C(C)C)C/C=N/NC(=O)CCCCCC(=O)Nc1ccccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 G11 compound treatment -0.25 -0.229 -0.54 -0.226 -0.217 -0.6 -0.301 -0.265862694300518 -0.547712420062248 -0.9714 -0.999 3214468 Ald1-H_000721 C[C@@H](CCC=C(C)C)C/C=N/NC(=O)CCCCCC(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 G12 compound treatment -0.368 -0.347 -0.82 0.0 0.00894 0.02 -0.214 -0.178862694300518 -0.368480878492323 -0.6697 -0.7477 3214469 Ald1-H_000722 C[C@@H](CCC=C(C)C)C/C=N/NC(=O)CCCCCC(=O)Nc1ccccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 G13 compound treatment 0.053 0.0741 0.17 -0.095 -0.0861 -0.24 -0.217 -0.181862694300518 -0.374661276477493 -0.2522 -0.5296 3214470 Ald1-H_000723 ONC(=O)CCCCCC(=O)N/N=C/c1ccc(C#N)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 G14 compound treatment -0.125 -0.104 -0.24 -0.3 -0.291 -0.8 0.296 0.331137305699482 0.682186778986547 -0.209 -0.1936 3214472 Ald1-H_000724 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccc(C#N)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 G15 compound treatment -0.037 -0.0159 -0.04 -0.226 -0.217 -0.6 -0.5 -0.464862694300518 -0.957678819745179 -0.9188 -0.814 3214474 Ald1-H_000725 ONC(=O)CCCCCC(=O)N/N=C/C1CCCCC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 G16 compound treatment 0.478 0.499 1.17 0.033 0.0419 0.12 -0.2 -0.164862694300518 -0.339639021228197 0.5483 0.4466 3214476 Ald1-H_000726 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/C2CCCCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 G17 compound treatment -0.034 -0.0129 -0.03 0.278 0.287 0.79 0.558 0.593137305699482 1.22194153635805 1.1432 0.7859 3214478 Ald1-H_000727 COc1ccc(/C=N/NC(=O)CCCCCC(=O)NO)cc1Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 G18 compound treatment -0.04 -0.0189 -0.04 -0.394 -0.385 -1.06 0.441 0.476137305699482 0.980906014936422 -0.0702 -0.0486 3214480 Ald1-H_000728 COc1ccc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)cc1Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 G19 mock treatment 0.0 0.0211 0.05 0.03 0.0389 0.11 0.226 0.261137305699482 0.537977492665918 0.4011 0.7282 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 G20 mock treatment -0.095 -0.0739 -0.17 0.206 0.215 0.59 0.0 0.0351373056994819 0.072387511116458 0.2824 0.4556 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 G21 compound treatment -0.5 -0.479 -1.13 -0.483 -0.474 -1.3 -0.087 -0.0518626943005181 -0.106844030453467 -1.4641 -0.8485 3214482 Ald1-H_000729 ONC(=O)CCCCCC(=O)N/N=C/c1cc(Br)cc(Br)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 G22 compound treatment 0.1 0.121 0.28 0.324 0.333 0.91 0.0 0.0351373056994819 0.072387511116458 0.7345 0.7644 3214484 Ald1-H_000730 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2cc(Br)cc(Br)c2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 G23 compound treatment -0.316 -0.295 -0.69 0.029 0.0379 0.1 -0.326 -0.290862694300518 -0.59921573660533 -0.6863 -0.7439 3214486 Ald1-H_000731 CCCCN(CCCC)c1ccc(/C=N/NC(=O)CCCCCC(=O)NO)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 G24 compound treatment -0.263 -0.242 -0.57 -0.053 -0.0441 -0.12 0.034 0.0691373056994819 0.142432021615049 -0.3162 -0.5279 3214488 Ald1-H_000732 CCCCN(CCCC)c1ccc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 H01 compound treatment -0.182 -0.161 -0.38 -0.348 -0.339 -0.93 0.2 0.235137305699482 0.484414043461113 -0.4767 -0.4271 3214490 Ald1-H_000733 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2cccs2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 H02 compound treatment -0.05 -0.0289 -0.07 0.0 0.00894 0.02 -0.1 -0.0648626943005181 -0.133625755055869 -0.1022 -0.6727 3214492 Ald1-H_000734 ONC(=O)CCCCCC(=O)N/N=C/c1cccs1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 H03 mock treatment 0.077 0.0981 0.23 0.0 0.00894 0.02 0.065 0.100137305699482 0.206296134128471 0.2666 0.8583 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 H04 mock treatment -0.111 -0.0899 -0.21 -0.129 -0.12 -0.33 0.033 0.0681373056994819 0.140371888953326 -0.2315 -0.5562 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 H05 compound treatment -0.083 -0.0619 -0.15 0.0 0.00894 0.02 0.475 0.510137305699482 1.05095052543501 0.5369 0.5059 3214494 Ald1-H_000735 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccc(cc2)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 H06 compound treatment 0.25 0.271 0.64 0.031 0.0399 0.11 0.114 0.149137305699482 0.307242634552911 0.609 0.8501 3214496 Ald1-H_000736 ONC(=O)CCCCCC(=O)N/N=C/c1ccc(cc1)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 H07 compound treatment -0.208 -0.187 -0.44 0.235 0.244 0.67 0.057 0.0921373056994819 0.189815072834685 0.2428 0.2947 3214498 Ald1-H_000737 Oc1ccc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)c(O)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 H08 compound treatment 0.889 0.91 2.14 0.0 0.00894 0.02 -0.167 -0.131862694300518 -0.271654643391329 1.0935 0.5066 3214500 Ald1-H_000738 ONC(=O)CCCCCC(=O)N/N=C/c1ccc(O)c(O)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 H09 compound treatment 0.0 0.0211 0.05 -0.25 -0.241 -0.66 -0.235 -0.199862694300518 -0.411743664388511 -0.5915 -0.7568 3214502 Ald1-H_000739 Oc1cc(O)c(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)c(O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 H10 compound treatment 0.05 0.0711 0.17 -0.241 -0.232 -0.64 0.4 0.435137305699482 0.896440575805768 0.246 0.2211 3214504 Ald1-H_000740 ONC(=O)CCCCCC(=O)N/N=C/c1c(O)cc(O)cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 H11 compound treatment -0.047 -0.0259 -0.06 -0.118 -0.109 -0.3 -0.429 -0.393862694300518 -0.811409400762827 -0.6766 -0.7803 3214506 Ald1-H_000741 COc1cc(OC)c(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)c(OC)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 H12 compound treatment 0.118 0.139 0.33 0.148 0.157 0.43 0.156 0.191137305699482 0.393768206345289 0.6653 0.9938 3214508 Ald1-H_000742 COc1cc(OC)c(/C=N/NC(=O)CCCCCC(=O)NO)c(OC)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 H13 compound treatment -0.087 -0.0659 -0.15 -0.333 -0.324 -0.89 0.16 0.195137305699482 0.402008736992182 -0.3715 -0.3755 3214510 Ald1-H_000743 COc1cc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)cc(OC)c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 H14 compound treatment 0.286 0.307 0.72 0.111 0.12 0.33 0.346 0.381137305699482 0.785193412072711 1.0607 0.9498 3214512 Ald1-H_000744 COc1cc(/C=N/NC(=O)CCCCCC(=O)NO)cc(OC)c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 H15 compound treatment -0.357 -0.336 -0.79 -0.333 -0.324 -0.89 -0.024 0.0111373056994819 0.0229443272350994 -0.957 -0.8038 3214514 Ald1-H_000745 CC(C)(C)/C=N/NC(=O)CCCCCC(=O)Nc1ccccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 H16 compound treatment 0.138 0.159 0.37 -0.367 -0.358 -0.98 -0.139 -0.103862694300518 -0.213970928863077 -0.4754 -0.4426 3214516 Ald1-H_000746 CC(C)(C)/C=N/NC(=O)CCCCCC(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 H17 compound treatment 0.125 0.146 0.34 -0.091 -0.0821 -0.23 -0.093 -0.0578626943005181 -0.119204826423807 -5.0E-4 -0.0013 3214518 Ald1-H_000747 CC1=C(C/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)C(C)(C)CCC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 H18 compound treatment -0.379 -0.358 -0.84 -0.625 -0.616 -1.69 0.122 0.157137305699482 0.323723695846698 -1.2765 -0.6655 3214520 Ald1-H_000748 CC1=C(C/C=N/NC(=O)CCCCCC(=O)NO)C(C)(C)CCC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 H19 mock treatment -0.071 -0.0499 -0.12 0.379 0.388 1.07 0.108 0.143137305699482 0.294881838582572 0.7179 0.6455 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 H20 mock treatment 0.263 0.284 0.67 0.222 0.231 0.63 -0.143 -0.107862694300518 -0.22221145950997 0.624 0.6582 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 H21 compound treatment 0.0 0.0211 0.05 -0.097 -0.0881 -0.24 -0.083 -0.0478626943005181 -0.0986034998065738 -0.1679 -0.6315 3214522 Ald1-H_000749 NC(=O)COc1ccccc1/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 H22 compound treatment 0.0 0.0211 0.05 -0.071 -0.0621 -0.17 0.194 0.229137305699482 0.472053247490773 0.2028 0.402 3214524 Ald1-H_000750 NC(=O)COc1ccccc1/C=N/NC(=O)CCCCCC(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 H23 compound treatment 0.083 0.104 0.24 0.129 0.138 0.38 -0.182 -0.146862694300518 -0.302556633317178 0.1856 0.3415 3214526 Ald1-H_000751 NC(=O)COc1ccc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 H24 compound treatment -0.056 -0.0349 -0.08 0.115 0.124 0.34 0.129 0.164137305699482 0.33814462447876 0.3445 0.7075 3214528 Ald1-H_000752 NC(=O)COc1ccc(/C=N/NC(=O)CCCCCC(=O)NO)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 I01 compound treatment 0.192 0.213 0.5 -0.038 -0.0291 -0.08 -0.029 0.0061373056994819 0.0126436639264831 0.2507 0.4936 3214530 Ald1-H_000753 COc1cc(Cl)c(/C=N/NC(=O)CCCCCC(=O)NO)c(Cl)c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 I02 compound treatment 0.12 0.141 0.33 0.25 0.259 0.71 -0.171 -0.135862694300518 -0.279895174038222 0.4409 0.5289 3214532 Ald1-H_000754 COc1cc(Cl)c(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)c(Cl)c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 I03 compound treatment -0.36 -0.339 -0.8 -0.25 -0.241 -0.66 -0.259 -0.223862694300518 -0.46118684826987 -1.1089 -0.9775 3214534 Ald1-H_000755 ONC(=O)CCCCCC(=O)N/N=C/c1cc(Cl)cc(Cl)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 I04 compound treatment -0.302 -0.281 -0.66 0.677 0.686 1.88 -0.089 -0.0538626943005181 -0.110964295776913 0.6426 0.3213 3214536 Ald1-H_000756 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2cc(Cl)cc(Cl)c2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 I05 mock treatment -0.162 -0.141 -0.33 -0.069 -0.0601 -0.17 -0.089 -0.0538626943005181 -0.110964295776913 -0.3507 -0.9073 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 I06 mock treatment -0.226 -0.205 -0.48 -0.194 -0.185 -0.51 -0.227 -0.191862694300518 -0.395262603094725 -0.8001 -0.9946 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 I07 compound treatment -0.294 -0.273 -0.64 -0.211 -0.202 -0.56 -0.059 -0.0238626943005181 -0.0491603159252152 -0.7196 -0.8464 3214538 Ald1-H_000757 ONC(=O)CCCCCC(=O)N/N=C/c1cc(Br)cc([N+](=O)[O-])c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 I08 compound treatment -0.158 -0.137 -0.32 0.0 0.00894 0.02 -0.12 -0.0848626943005181 -0.174828408290335 -0.2727 -0.7425 3214540 Ald1-H_000758 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2cc(Br)cc([N+](=O)[O-])c2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 I09 compound treatment -0.379 -0.358 -0.84 -0.34 -0.331 -0.91 -0.15 -0.114862694300518 -0.236632388142033 -1.1479 -0.9097 3214542 Ald1-H_000759 CCN(CC)c1ccc(/C=N/NC(=O)CCCCCC(=O)NO)c(O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 I10 compound treatment -0.211 -0.19 -0.45 0.6 0.609 1.67 -0.179 -0.143862694300518 -0.296376235332008 0.537 0.3056 3214544 Ald1-H_000760 CCN(CC)c1ccc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)c(O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 I11 compound treatment -0.467 -0.446 -1.05 -0.09 -0.0811 -0.22 0.158 0.193137305699482 0.397888471668735 -0.5045 -0.4411 3214546 Ald1-H_000761 ONC(=O)CCCCCC(=O)N/N=C/c1ccc2OCCc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 I12 compound treatment -0.187 -0.166 -0.39 -0.087 -0.0781 -0.21 0.075 0.110137305699482 0.226897460745704 -0.2181 -0.4365 3214548 Ald1-H_000762 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccc3OCCc3c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 I13 compound treatment -0.167 -0.146 -0.34 0.235 0.244 0.67 -0.3 -0.264862694300518 -0.545652287400524 -0.1262 -0.1357 3214550 Ald1-H_000763 ONC(=O)CCCCCC(=O)N/N=C/c1cccc(O)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 I14 compound treatment -0.261 -0.24 -0.56 -0.176 -0.167 -0.46 -0.179 -0.143862694300518 -0.296376235332008 -0.7619 -0.97 3214552 Ald1-H_000764 Oc1cccc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 I15 compound treatment 0.792 0.813 1.91 -0.263 -0.254 -0.7 0.244 0.279137305699482 0.575059880576937 1.0333 0.4884 3214554 Ald1-H_000765 ONC(=O)CCCCCC(=O)N/N=C/c1ccc(O)cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 I16 compound treatment 0.6 0.621 1.46 -0.171 -0.162 -0.45 -0.204 -0.168862694300518 -0.34787955187509 0.3857 0.2462 3214556 Ald1-H_000766 Oc1ccc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)c(O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 I17 compound treatment -0.387 -0.366 -0.86 -0.229 -0.22 -0.6 -0.259 -0.223862694300518 -0.46118684826987 -1.1123 -0.9684 3214558 Ald1-H_000767 ONC(=O)CCCCCC(=O)N/N=C/c1cc(O)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 I18 compound treatment -0.161 -0.14 -0.33 -0.372 -0.363 -1.0 -0.145 -0.109862694300518 -0.226331724833417 -0.8966 -0.8344 3214560 Ald1-H_000768 Oc1ccc(O)c(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 I19 compound treatment 0.0 0.0211 0.05 -0.19 -0.181 -0.5 0.0 0.0351373056994819 0.072387511116458 -0.2168 -0.4291 3214562 Ald1-H_000769 ONC(=O)CCCCCC(=O)N/N=C/c1ccc(O)c(O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 I20 compound treatment 0.3 0.321 0.76 0.286 0.295 0.81 0.2 0.235137305699482 0.484414043461113 1.1837 0.9789 3214564 Ald1-H_000770 Oc1ccc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 I21 mock treatment -0.059 -0.0379 -0.09 0.814 0.823 2.26 -0.149 -0.113862694300518 -0.23457225548031 1.1186 0.4917 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 I22 mock treatment -0.143 -0.122 -0.29 -0.087 -0.0781 -0.21 -0.038 -0.0028626943005181 -0.00589753002902641 -0.2928 -0.8175 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 I23 compound treatment -0.357 -0.336 -0.79 -0.083 -0.0741 -0.2 -0.143 -0.107862694300518 -0.22221145950997 -0.702 -0.8301 3214566 Ald1-H_000771 COc1ccc(/C=N/NC(=O)CCCCCC(=O)NO)c(OC)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 I24 compound treatment 0.053 0.0741 0.17 -0.1 -0.0911 -0.25 0.579 0.614137305699482 1.26520432225423 0.6867 0.5276 3214568 Ald1-H_000772 COc1ccc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)c(OC)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 J01 compound treatment 0.083 0.104 0.24 -0.118 -0.109 -0.3 -0.16 -0.124862694300518 -0.257233714759266 -0.1801 -0.3876 3214570 Ald1-H_000773 Oc1ccccc1NC(=O)CCCCCC(=O)NN=C2CCCCCCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 J02 compound treatment 0.409 0.43 1.01 -0.067 -0.0581 -0.16 -0.192 -0.156862694300518 -0.323157959934411 0.3055 0.2844 3214571 Ald1-H_000774 ONC(=O)CCCCCC(=O)NN=C1CCCCCCC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 J03 compound treatment -0.192 -0.171 -0.4 0.111 0.12 0.33 -0.25 -0.214862694300518 -0.442645654314361 -0.2974 -0.4355 3214572 Ald1-H_000775 Oc1ccccc1NC(=O)CCCCCC(=O)NN=C2CCCCCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 J04 compound treatment 0.122 0.143 0.34 0.118 0.127 0.35 0.067 0.102137305699482 0.210416399451917 0.5172 0.9787 3214573 Ald1-H_000776 ONC(=O)CCCCCC(=O)NN=C1CCCCCC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 J05 mock treatment 0.467 0.488 1.15 0.071 0.0799 0.22 -0.077 -0.0418626943005181 -0.0862427038362341 0.74 0.6312 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 J06 mock treatment -0.189 -0.168 -0.39 -0.273 -0.264 -0.73 -0.064 -0.0288626943005181 -0.0594609792338315 -0.6812 -0.8225 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 J07 compound treatment -0.19 -0.169 -0.4 -0.182 -0.173 -0.48 0.5 0.535137305699482 1.1024538419781 0.1326 0.1048 3214574 Ald1-H_000777 Oc1ccccc1NC(=O)CCCCCC(=O)NN=C2CCCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 J08 compound treatment -0.2 -0.179 -0.42 0.429 0.438 1.2 -0.137 -0.101862694300518 -0.209850663539631 0.3306 0.2559 3214575 Ald1-H_000778 ONC(=O)CCCCCC(=O)NN=C1CCCC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 J09 compound treatment -0.267 -0.246 -0.58 0.136 0.145 0.4 -0.308 -0.272862694300518 -0.562133348694311 -0.4286 -0.4764 3214215 Ald1-H_000779 NNC(=O)CCCCCC(=O)Nc1ccccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 J10 mock treatment -0.062 -0.0409 -0.1 -0.087 -0.0781 -0.21 0.0 0.0351373056994819 0.072387511116458 -0.1376 -0.5593 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 J11 compound treatment 0.0 0.0211 0.05 -0.208 -0.199 -0.55 -0.19 -0.154862694300518 -0.319037694610964 -0.4713 -0.742 3214576 Ald1-H_000780 COc1cc(Br)c(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)cc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 J12 compound treatment 0.188 0.209 0.49 0.08 0.0889 0.24 0.263 0.298137305699482 0.614202401149679 0.7797 0.9463 3214578 Ald1-H_000781 COc1cc(Br)c(/C=N/NC(=O)CCCCCC(=O)NO)cc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 J13 compound treatment -0.375 -0.354 -0.83 -0.333 -0.324 -0.89 -0.091 -0.0558626943005181 -0.11508456110036 -1.0612 -0.8667 3214580 Ald1-H_000782 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/CCC2CCCCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 J14 compound treatment -0.208 -0.187 -0.44 -0.294 -0.285 -0.78 -0.179 -0.143862694300518 -0.296376235332008 -0.8772 -0.9274 3214582 Ald1-H_000783 ONC(=O)CCCCCC(=O)N/N=C/CCC1CCCCC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 J15 compound treatment 0.0 0.0211 0.05 0.053 0.0619 0.17 -0.261 -0.225862694300518 -0.465307113593317 -0.1417 -0.2846 3214584 Ald1-H_000784 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccc(cc2)N(c3ccccc3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 J16 compound treatment -0.25 -0.229 -0.54 0.882 0.891 2.45 -0.41 -0.374862694300518 -0.772266880190084 0.6567 0.2504 3214586 Ald1-H_000785 ONC(=O)CCCCCC(=O)N/N=C/c1ccc(cc1)N(c2ccccc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 J17 compound treatment 0.103 0.124 0.29 0.0 0.00894 0.02 -0.304 -0.268862694300518 -0.553892818047417 -0.137 -0.2187 3214588 Ald1-H_000786 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/C[P+](c2ccccc2)(c3ccccc3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 J18 compound treatment 0.353 0.374 0.88 0.13 0.139 0.38 -0.24 -0.204862694300518 -0.422044327697128 0.4849 0.4626 3214590 Ald1-H_000787 ONC(=O)CCCCCC(=O)N/N=C/C[P+](c1ccccc1)(c2ccccc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 J19 compound treatment -0.407 -0.386 -0.91 0.0 0.00894 0.02 -0.083 -0.0478626943005181 -0.0986034998065738 -0.5668 -0.6206 3214215 Ald1-H_000788 NNC(=O)CCCCCC(=O)Nc1ccccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 J20 mock treatment 0.133 0.154 0.36 0.045 0.0539 0.15 0.185 0.220137305699482 0.453512053535264 0.5567 0.9291 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 J21 mock treatment -0.133 -0.112 -0.26 -0.042 -0.0331 -0.09 0.138 0.173137305699482 0.35668581843427 0.0015 0.0034 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 J22 mock treatment 0.063 0.0841 0.2 0.36 0.369 1.01 0.243 0.278137305699482 0.572999747915214 1.0304 0.8723 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 J23 compound treatment 0.067 0.0881 0.21 -0.037 -0.0281 -0.08 -0.3 -0.264862694300518 -0.545652287400524 -0.2399 -0.4074 3214215 Ald1-H_000789 NNC(=O)CCCCCC(=O)Nc1ccccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 J24 mock treatment 0.188 0.209 0.49 -0.25 -0.241 -0.66 0.053 0.0881373056994819 0.181574542187792 0.0064 0.0076 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 K01 compound treatment -0.074 -0.0529 -0.12 0.0 0.00894 0.02 -0.185 -0.149862694300518 -0.308737031302348 -0.2359 -0.7067 3214592 Ald1-H_000790 COc1cccc(OC)c1/C=N/NC(=O)CCCCCC(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 K02 compound treatment -0.161 -0.14 -0.33 0.167 0.176 0.48 -0.174 -0.138862694300518 -0.286075572023392 -0.076 -0.1168 3214594 Ald1-H_000791 COc1cccc(OC)c1/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 K03 compound treatment -0.042 -0.0209 -0.05 0.105 0.114 0.31 0.056 0.0911373056994819 0.187754940172961 0.2608 0.708 3214596 Ald1-H_000792 COc1ccc(/C=N/NC(=O)CCCCCC(=O)NO)cc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 K04 compound treatment -0.393 -0.372 -0.87 -0.095 -0.0861 -0.24 -0.087 -0.0518626943005181 -0.106844030453467 -0.7033 -0.7707 3214598 Ald1-H_000793 COc1ccc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)cc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 K05 compound treatment -0.214 -0.193 -0.45 -0.033 -0.0241 -0.07 -0.231 -0.195862694300518 -0.403503133741618 -0.5331 -0.8728 3214600 Ald1-H_000794 COc1cc(O)cc(OC)c1/C=N/NC(=O)CCCCCC(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 K06 compound treatment -0.324 -0.303 -0.71 -0.321 -0.312 -0.86 0.31 0.345137305699482 0.711028636250673 -0.4959 -0.375 3214602 Ald1-H_000795 COc1cc(O)cc(OC)c1/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 K07 mock treatment -0.398 -0.377 -0.89 -0.143 -0.134 -0.37 0.0 0.0351373056994819 0.072387511116458 -0.6828 -0.7091 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 K08 mock treatment 0.0 0.0211 0.05 -0.344 -0.335 -0.92 0.227 0.262137305699482 0.540037625327641 -0.1911 -0.1788 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 K09 compound treatment 0.125 0.146 0.34 0.148 0.157 0.43 -0.333 -0.297862694300518 -0.613636665237392 0.0931 0.1129 3214604 Ald1-H_000796 CC1(C)COC(CCC/C=N/NC(=O)CCCCCC(=O)NO)OC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 K10 compound treatment -0.056 -0.0349 -0.08 0.077 0.0859 0.24 -0.118 -0.0828626943005181 -0.170708142966888 -0.0096 -0.0317 3214606 Ald1-H_000797 CC1(C)COC(CCC/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)OC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 K11 compound treatment -0.067 -0.0459 -0.11 -0.032 -0.0231 -0.06 -0.13 -0.0948626943005181 -0.195429734907568 -0.2117 -0.9123 3214608 Ald1-H_000798 Cc1nnc(Sc2ccc(/C=N/NC(=O)CCCCCC(=O)NO)o2)n1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 K12 compound treatment 0.176 0.197 0.46 0.138 0.147 0.4 0.238 0.273137305699482 0.562699084606597 0.8257 0.9907 3214610 Ald1-H_000799 Cc1nnc(Sc2ccc(/C=N/NC(=O)CCCCCC(=O)Nc3ccccc3O)o2)n1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 K13 compound treatment 0.0 0.0211 0.05 -0.25 -0.241 -0.66 -0.105 -0.0698626943005181 -0.143926418364486 -0.4368 -0.6427 3214612 Ald1-H_000800 ONC(=O)CCCCCC(=O)N/N=C/c1cc(Br)cs1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 K14 compound treatment -0.238 -0.217 -0.51 -0.118 -0.109 -0.3 -0.25 -0.214862694300518 -0.442645654314361 -0.7231 -0.9786 3214614 Ald1-H_000801 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2cc(Br)cs2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 K15 mock treatment 0.25 0.271 0.64 0.278 0.287 0.79 -0.091 -0.0558626943005181 -0.11508456110036 0.757 0.7417 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 K16 mock treatment 0.296 0.317 0.75 -0.227 -0.218 -0.6 0.042 0.0771373056994819 0.158913082908836 0.1765 0.182 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 K17 compound treatment -0.407 -0.386 -0.91 0.0 0.00894 0.02 -0.437 -0.401862694300518 -0.827890462056613 -0.9879 -0.8039 3214616 Ald1-H_000802 CC(C)(C)OC(=O)NC/C=N/NC(=O)CCCCCC(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 K18 compound treatment -0.111 -0.0899 -0.21 -0.419 -0.41 -1.13 -0.25 -0.214862694300518 -0.442645654314361 -1.0282 -0.8367 3214618 Ald1-H_000803 CC(C)(C)OC(=O)NC/C=N/NC(=O)CCCCCC(=O)Nc1ccccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 K19 compound treatment -0.237 -0.216 -0.51 -0.292 -0.283 -0.78 -0.16 -0.124862694300518 -0.257233714759266 -0.8908 -0.9242 3214620 Ald1-H_000804 ONC(=O)CCCCCC(=O)N/N=C/c1ccc-2c(Cc3ccccc32)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 K20 compound treatment -0.133 -0.112 -0.26 0.0 0.00894 0.02 0.03 0.0651373056994819 0.134191490968156 -0.0603 -0.2034 3214622 Ald1-H_000805 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccc-3c(Cc4ccccc43)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 K21 compound treatment -0.2 -0.179 -0.42 -0.321 -0.312 -0.86 -0.056 -0.0208626943005181 -0.0429799179400454 -0.7628 -0.7978 3214624 Ald1-H_000806 ONC(=O)CCCCCC(=O)N/N=C/c1ccc(F)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 K22 compound treatment -0.056 -0.0349 -0.08 0.115 0.124 0.34 0.0 0.0351373056994819 0.072387511116458 0.191 0.5341 3214626 Ald1-H_000807 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccc(F)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 K23 mock treatment 0.0 0.0211 0.05 -0.074 -0.0651 -0.18 -0.182 -0.146862694300518 -0.302556633317178 -0.2492 -0.7022 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 K24 mock treatment -0.062 -0.0409 -0.1 -0.038 -0.0291 -0.08 -0.045 -0.0098626943005181 -0.0203184586610893 -0.1134 -0.8951 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 L01 compound treatment -0.273 -0.252 -0.59 -0.105 -0.0961 -0.26 -0.259 -0.223862694300518 -0.46118684826987 -0.7608 -0.9558 3214628 Ald1-H_000808 OC[C@@H](O)[C@@H](O)[C@H](O)/C=N/NC(=O)CCCCCC(=O)Nc1ccccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 L02 compound treatment 0.538 0.559 1.32 -0.083 -0.0741 -0.2 -0.296 -0.260862694300518 -0.537411756753631 0.3316 0.231 3214630 Ald1-H_000809 OC[C@@H](O)[C@@H](O)[C@H](O)/C=N/NC(=O)CCCCCC(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 L03 compound treatment 0.821 0.842 1.98 -0.055 -0.0461 -0.13 -0.194 -0.158862694300518 -0.327278225257857 0.8817 0.4383 3214632 Ald1-H_000810 C[C@@H](O)[C@@H](O)[C@@H](O)C/C=N/NC(=O)CCCCCC(=O)Nc1ccccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 L04 compound treatment -0.231 -0.21 -0.49 -0.059 -0.0501 -0.14 -0.057 -0.0218626943005181 -0.0450400506017686 -0.3905 -0.7589 3214634 Ald1-H_000811 C[C@@H](O)[C@@H](O)[C@@H](O)C/C=N/NC(=O)CCCCCC(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 L05 compound treatment -0.077 -0.0559 -0.13 0.091 0.0999 0.27 -0.156 -0.120862694300518 -0.248993184112373 -0.0611 -0.1554 3214636 Ald1-H_000812 OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)/C=N/NC(=O)CCCCCC(=O)Nc1ccccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 L06 compound treatment 0.083 0.104 0.24 0.486 0.495 1.36 0.217 0.252137305699482 0.519436298710409 1.2265 0.8308 3214638 Ald1-H_000813 OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)/C=N/NC(=O)CCCCCC(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 L07 mock treatment 0.0 0.0211 0.05 0.032 0.0409 0.11 0.083 0.118137305699482 0.24337852203949 0.2341 0.8587 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 L08 mock treatment 0.136 0.157 0.37 0.077 0.0859 0.24 -0.043 -0.0078626943005181 -0.0161981933376428 0.3404 0.7755 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 L09 compound treatment 0.053 0.0741 0.17 -0.125 -0.116 -0.32 0.348 0.383137305699482 0.789313677396158 0.3723 0.4284 3214640 Ald1-H_000814 OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)/C=N/NC(=O)CCCCCC(=O)Nc1ccccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 L10 compound treatment 0.474 0.495 1.16 -0.194 -0.185 -0.51 -0.259 -0.223862694300518 -0.46118684826987 0.1126 0.0833 3214641 Ald1-H_000815 OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)/C=N/NC(=O)CCCCCC(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 L11 compound treatment -0.211 -0.19 -0.45 -0.036 -0.0271 -0.07 -0.3 -0.264862694300518 -0.545652287400524 -0.6159 -0.8685 3214642 Ald1-H_000816 OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)/C=N/NC(=O)CCCCCC(=O)Nc1ccccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 L12 compound treatment -0.059 -0.0379 -0.09 -0.182 -0.173 -0.48 -0.031 0.0041373056994819 0.00852339860303651 -0.3211 -0.6635 3214643 Ald1-H_000817 OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)/C=N/NC(=O)CCCCCC(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 L13 compound treatment -0.182 -0.161 -0.38 -0.15 -0.141 -0.39 -0.115 -0.0798626943005181 -0.164527744981719 -0.5373 -0.949 3214644 Ald1-H_000818 C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)/C=N/NC(=O)CCCCCC(=O)Nc1ccccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 L14 compound treatment 0.0 0.0211 0.05 0.481 0.49 1.35 -0.08 -0.0448626943005181 -0.0924231018214039 0.7526 0.5573 3214646 Ald1-H_000819 C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)/C=N/NC(=O)CCCCCC(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 L15 mock treatment -0.087 -0.0659 -0.15 0.0 0.00894 0.02 0.393 0.428137305699482 0.882019647173705 0.4339 0.4844 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 L16 mock treatment -0.238 -0.217 -0.51 -0.118 -0.109 -0.3 -0.019 0.0161373056994819 0.0332449905437158 -0.4484 -0.7566 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 L17 compound treatment 0.148 0.169 0.4 0.0 0.00894 0.02 -0.042 -0.00686269430051811 -0.0141380606759195 0.2357 0.591 3214648 Ald1-H_000820 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccc(Oc3ccccc3)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 L18 compound treatment 0.0 0.0211 0.05 -0.316 -0.307 -0.84 -0.143 -0.107862694300518 -0.22221145950997 -0.5867 -0.6714 3214650 Ald1-H_000821 ONC(=O)CCCCCC(=O)N/N=C/c1ccc(Oc2ccccc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 L19 compound treatment 0.148 0.169 0.4 -0.121 -0.112 -0.31 -0.114 -0.0788626943005181 -0.162467612319995 -0.0419 -0.0792 3214652 Ald1-H_000822 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2cc[n+]([O-])cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 L20 compound treatment 0.043 0.0641 0.15 -0.033 -0.0241 -0.07 -0.087 -0.0518626943005181 -0.106844030453467 -0.0128 -0.065 3214654 Ald1-H_000823 ONC(=O)CCCCCC(=O)N/N=C/c1cc[n+]([O-])cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 L21 compound treatment -0.105 -0.0839 -0.2 0.25 0.259 0.71 0.045 0.0801373056994819 0.165093480894005 0.3922 0.5183 3214656 Ald1-H_000824 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccc3ccccc3n2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 L22 compound treatment -0.111 -0.0899 -0.21 0.172 0.181 0.5 0.0 0.0351373056994819 0.072387511116458 0.2068 0.3793 3214658 Ald1-H_000825 ONC(=O)CCCCCC(=O)N/N=C/c1ccc2ccccc2n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 L23 mock treatment 0.0 0.0211 0.05 0.132 0.141 0.39 -0.031 0.0041373056994819 0.00852339860303651 0.2572 0.6586 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 L24 mock treatment 0.0 0.0211 0.05 -0.194 -0.185 -0.51 -0.2 -0.164862694300518 -0.339639021228197 -0.461 -0.7514 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 M01 compound treatment -0.115 -0.0939 -0.22 0.0 0.00894 0.02 -0.19 -0.154862694300518 -0.319037694610964 -0.2975 -0.7652 3214660 Ald1-H_000826 ONC(=O)CCCCCC(=O)N/N=C/c1ccc(O)c(F)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 M02 compound treatment -0.333 -0.312 -0.73 0.176 0.185 0.51 -0.053 -0.0178626943005181 -0.0367995199548755 -0.1514 -0.1695 3214662 Ald1-H_000827 Oc1ccc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)cc1F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 M03 compound treatment -0.483 -0.462 -1.09 -0.167 -0.158 -0.43 -0.13 -0.0948626943005181 -0.195429734907568 -0.9909 -0.8353 3214664 Ald1-H_000828 ONC(=O)CCCCCC(=O)N/N=C/c1ccc(F)c(Oc2ccccc2)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 M04 compound treatment 0.0 0.0211 0.05 -0.317 -0.308 -0.85 -0.138 -0.102862694300518 -0.211910796201354 -0.5824 -0.6663 3214666 Ald1-H_000829 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccc(F)c(Oc3ccccc3)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 M05 compound treatment -0.38 -0.359 -0.84 0.133 0.142 0.39 -0.269 -0.233862694300518 -0.481788174887103 -0.5404 -0.516 3214668 Ald1-H_000830 ONC(=O)CCCCCC(=O)N/N=C/c1cc(F)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 M06 compound treatment 0.063 0.0841 0.2 -0.457 -0.448 -1.23 -0.045 -0.0098626943005181 -0.0203184586610893 -0.6083 -0.4878 3214670 Ald1-H_000831 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2cc(F)ccc2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 M07 compound treatment -0.174 -0.153 -0.36 -0.286 -0.277 -0.76 -0.25 -0.214862694300518 -0.442645654314361 -0.9027 -0.949 3214672 Ald1-H_000832 ONC(=O)CCCCCC(=O)N/N=C/c1coc2ccccc2c1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 M08 compound treatment -0.095 -0.0739 -0.17 0.1 0.109 0.3 -0.226 -0.190862694300518 -0.393202470433002 -0.1545 -0.295 3214674 Ald1-H_000833 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2coc3ccccc3c2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 M09 mock treatment -0.038 -0.0169 -0.04 -0.043 -0.0341 -0.09 -0.056 -0.0208626943005181 -0.0429799179400454 -0.1018 -0.9221 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 M10 mock treatment -0.238 -0.217 -0.51 0.045 0.0539 0.15 -0.038 -0.0028626943005181 -0.00589753002902641 -0.2124 -0.3997 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 M11 compound treatment -0.143 -0.122 -0.29 0.0 0.00894 0.02 0.0 0.0351373056994819 0.072387511116458 -0.1096 -0.3692 3214676 Ald1-H_000834 CC(C)(C)OC(=O)Nc1ccc(/C=N/NC(=O)CCCCCC(=O)NO)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 M12 compound treatment -0.28 -0.259 -0.61 -0.15 -0.141 -0.39 -0.111 -0.0758626943005181 -0.156287214334825 -0.6656 -0.9012 3214678 Ald1-H_000835 CC(C)(C)OC(=O)Nc1ccc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 M13 mock treatment 0.0 0.0211 0.05 0.15 0.159 0.44 -0.043 -0.0078626943005181 -0.0161981933376428 0.2715 0.6172 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 M14 mock treatment -0.477 -0.456 -1.07 0.063 0.0719 0.2 0.632 0.667137305699482 1.37439135332557 0.2885 0.1644 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 M15 compound treatment 0.059 0.0801 0.19 0.158 0.167 0.46 -0.04 -0.0048626943005181 -0.010017795352473 0.3679 0.7416 3214680 Ald1-H_000836 ONC(=O)CCCCCC(=O)N/N=C/c1cccc(c1)B(O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 M16 compound treatment -0.062 -0.0409 -0.1 -0.139 -0.13 -0.36 0.2 0.235137305699482 0.484414043461113 0.0178 0.0292 3214682 Ald1-H_000837 OB(O)c1cccc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 M17 compound treatment -0.227 -0.206 -0.48 -0.138 -0.129 -0.35 -0.042 -0.00686269430051811 -0.0141380606759195 -0.4925 -0.8203 3214684 Ald1-H_000838 ONC(=O)CCCCCC(=O)N/N=C/c1ccco1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 M18 compound treatment -0.231 -0.21 -0.49 0.025 0.0339 0.09 0.233 0.268137305699482 0.552398421297981 0.0877 0.1175 3214686 Ald1-H_000839 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccco2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 M19 compound treatment -0.318 -0.297 -0.7 -0.095 -0.0861 -0.24 -0.136 -0.100862694300518 -0.207790530877907 -0.6597 -0.8612 3214688 Ald1-H_000840 ONC(=O)CCCCCC(=O)N/N=C/c1ccoc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 M20 compound treatment -0.238 -0.217 -0.51 0.091 0.0999 0.27 -0.212 -0.176862694300518 -0.364360613168876 -0.3464 -0.5061 3214690 Ald1-H_000841 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccoc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 M21 compound treatment -0.25 -0.229 -0.54 0.167 0.176 0.48 0.586 0.621137305699482 1.2796252508863 0.707 0.481 3214692 Ald1-H_000842 ONC(=O)CCCCCC(=O)N/N=C/c1cccc(O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 M22 compound treatment 0.174 0.195 0.46 -0.233 -0.224 -0.62 -0.095 -0.0598626943005181 -0.123325091747253 -0.1616 -0.2078 3214694 Ald1-H_000843 Oc1cccc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 M23 compound treatment -0.4 -0.379 -0.89 -0.045 -0.0361 -0.1 -0.4 -0.364862694300518 -0.751665553572852 -1.0058 -0.8595 3214696 Ald1-H_000844 ONC(=O)CCCCCC(=O)N/N=C/c1ccc(O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 M24 compound treatment -0.259 -0.238 -0.56 0.05 0.0589 0.16 -0.059 -0.0238626943005181 -0.0491603159252152 -0.258 -0.4412 3214698 Ald1-H_000845 Oc1ccc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 N01 compound treatment -0.115 -0.0939 -0.22 -0.062 -0.0531 -0.15 -0.071 -0.0358626943005181 -0.0738819078658945 -0.2543 -0.9257 3214700 Ald1-H_000846 Cc1ccccc1/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 N02 compound treatment -0.16 -0.139 -0.33 -0.062 -0.0531 -0.15 -0.036 -8.62694300518101E-4 -0.00177726470557985 -0.2738 -0.7654 3214702 Ald1-H_000847 Cc1ccccc1/C=N/NC(=O)CCCCCC(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 N03 compound treatment -0.172 -0.151 -0.35 0.222 0.231 0.63 -0.2 -0.164862694300518 -0.339639021228197 -0.0346 -0.0432 3214704 Ald1-H_000848 COc1cc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 N04 compound treatment -0.24 -0.219 -0.51 -0.059 -0.0501 -0.14 -0.388 -0.352862694300518 -0.726943961632172 -0.7964 -0.8835 3214706 Ald1-H_000849 COc1cc(/C=N/NC(=O)CCCCCC(=O)NO)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 N05 compound treatment -0.105 -0.0839 -0.2 0.3 0.309 0.85 0.429 0.464137305699482 0.956184422995743 0.9282 0.7175 3214708 Ald1-H_000850 O[C@@H](/C=N/NC(=O)CCCCCC(=O)Nc1ccccc1O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 N06 compound treatment -0.255 -0.234 -0.55 -0.19 -0.181 -0.5 0.105 0.140137305699482 0.288701440597402 -0.4382 -0.5505 3214710 Ald1-H_000851 ONC(=O)CCCCCC(=O)N/N=C/[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 N07 compound treatment 0.238 0.259 0.61 0.105 0.114 0.31 0.197 0.232137305699482 0.478233645475943 0.8088 0.9679 3214712 Ald1-H_000852 OC[C@@H](O)[C@H](O)[C@@H](O)/C=N/NC(=O)CCCCCC(=O)Nc1ccccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 N08 compound treatment -0.176 -0.155 -0.36 -0.042 -0.0331 -0.09 0.276 0.311137305699482 0.640984125752082 0.1073 0.1444 3214713 Ald1-H_000853 OC[C@@H](O)[C@H](O)[C@@H](O)/C=N/NC(=O)CCCCCC(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 N09 mock treatment 0.067 0.0881 0.21 -0.042 -0.0331 -0.09 -0.069 -0.0338626943005181 -0.0697616425424479 0.027 0.1138 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 N10 mock treatment -0.059 -0.0379 -0.09 -0.074 -0.0651 -0.18 -0.243 -0.207862694300518 -0.428224725682298 -0.4019 -0.8505 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 N11 compound treatment 0.0 0.0211 0.05 -0.043 -0.0341 -0.09 0.105 0.140137305699482 0.288701440597402 0.1413 0.4596 3214714 Ald1-H_000854 COc1ccc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 N12 compound treatment 0.053 0.0741 0.17 -0.238 -0.229 -0.63 -0.08 -0.0448626943005181 -0.0924231018214039 -0.3161 -0.4792 3214716 Ald1-H_000855 COc1ccc(/C=N/NC(=O)CCCCCC(=O)NO)cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 N13 mock treatment -0.04 -0.0189 -0.04 0.063 0.0719 0.2 0.04 0.0751373056994819 0.154792817585389 0.1779 0.6975 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 N14 mock treatment -0.317 -0.296 -0.7 0.125 0.134 0.37 -0.152 -0.116862694300518 -0.24075265346548 -0.3284 -0.3988 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 N15 compound treatment -0.231 -0.21 -0.49 -0.059 -0.0501 -0.14 -0.143 -0.107862694300518 -0.22221145950997 -0.4928 -0.8821 3214718 Ald1-H_000856 CCOc1cccc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)c1OCC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 N16 compound treatment -0.12 -0.0989 -0.23 0.118 0.127 0.35 -0.233 -0.197862694300518 -0.407623399065065 -0.1683 -0.2877 3214720 Ald1-H_000857 CCOc1cccc(/C=N/NC(=O)CCCCCC(=O)NO)c1OCC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 N17 compound treatment 0.542 0.563 1.32 0.316 0.325 0.89 -0.111 -0.0758626943005181 -0.156287214334825 1.1901 0.7414 3214722 Ald1-H_000858 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2cc(I)cc(I)c2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 N18 compound treatment -0.586 -0.565 -1.33 -0.45 -0.441 -1.21 -0.393 -0.357862694300518 -0.737244624940789 -1.8926 -0.9737 3214724 Ald1-H_000859 ONC(=O)CCCCCC(=O)N/N=C/c1cc(I)cc(I)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 N19 compound treatment -0.185 -0.164 -0.39 0.0 0.00894 0.02 -0.179 -0.143862694300518 -0.296376235332008 -0.3795 -0.7794 3214726 Ald1-H_000860 CN(C)c1ccc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 N20 compound treatment -0.176 -0.155 -0.36 -0.226 -0.217 -0.6 0.25 0.285137305699482 0.587420676547277 -0.2156 -0.2361 3214728 Ald1-H_000861 CN(C)c1ccc(/C=N/NC(=O)CCCCCC(=O)NO)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 N21 compound treatment -0.133 -0.112 -0.26 0.115 0.124 0.34 -0.371 -0.335862694300518 -0.691921706382877 -0.3548 -0.4354 3214730 Ald1-H_000862 CCn1c2ccccc2c3cc(/C=N/NC(=O)CCCCCC(=O)Nc4ccccc4O)ccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 N22 compound treatment -0.118 -0.0969 -0.23 -0.25 -0.241 -0.66 0.108 0.143137305699482 0.294881838582572 -0.3437 -0.4523 3214732 Ald1-H_000863 CCn1c2ccccc2c3cc(/C=N/NC(=O)CCCCCC(=O)NO)ccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 N23 compound treatment -0.222 -0.201 -0.47 -0.033 -0.0241 -0.07 -0.308 -0.272862694300518 -0.562133348694311 -0.6355 -0.8619 3214734 Ald1-H_000864 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccc(c(F)c2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 N24 compound treatment -0.15 -0.129 -0.3 0.043 0.0519 0.14 0.179 0.214137305699482 0.441151257564924 0.1621 0.2925 3214736 Ald1-H_000865 ONC(=O)CCCCCC(=O)N/N=C/c1ccc(c(F)c1)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 O01 compound treatment -0.103 -0.0819 -0.19 0.278 0.287 0.79 -0.236 -0.200862694300518 -0.413803797050235 0.1051 0.1153 3214738 Ald1-H_000866 OCCOc1ccccc1/C=N/NC(=O)CCCCCC(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 O02 compound treatment -0.08 -0.0589 -0.14 0.118 0.127 0.35 0.0 0.0351373056994819 0.072387511116458 0.1632 0.427 3214740 Ald1-H_000867 OCCOc1ccccc1/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 O03 compound treatment -0.2 -0.179 -0.42 -0.105 -0.0961 -0.26 -0.091 -0.0558626943005181 -0.11508456110036 -0.4618 -0.9056 3214742 Ald1-H_000868 OCCOc1cccc(/C=N/NC(=O)CCCCCC(=O)NO)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 O04 compound treatment -0.115 -0.0939 -0.22 -0.345 -0.336 -0.92 0.094 0.129137305699482 0.266039981318446 -0.507 -0.5142 3214744 Ald1-H_000869 OCCOc1cccc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 O05 compound treatment -0.267 -0.246 -0.58 -0.025 -0.0161 -0.04 0.375 0.410137305699482 0.844937259262686 0.1284 0.1253 3214746 Ald1-H_000870 OCCOc1ccc(/C=N/NC(=O)CCCCCC(=O)NO)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 O06 compound treatment -0.37 -0.349 -0.82 0.297 0.306 0.84 0.032 0.0671373056994819 0.138311756291603 0.0914 0.0772 3214748 Ald1-H_000871 OCCOc1ccc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 O07 compound treatment -0.125 -0.104 -0.24 -0.154 -0.145 -0.4 -0.083 -0.0478626943005181 -0.0986034998065738 -0.4281 -0.896 3214750 Ald1-H_000872 COc1ccc(/C=N/NC(=O)CCCCCC(=O)NO)c(O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 O08 compound treatment -0.2 -0.179 -0.42 0.0 0.00894 0.02 -0.091 -0.0558626943005181 -0.11508456110036 -0.2952 -0.6756 3214752 Ald1-H_000873 COc1ccc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)c(O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 O09 compound treatment -0.312 -0.291 -0.68 -0.308 -0.299 -0.82 -0.611 -0.575862694300518 -1.18635354519646 -1.5544 -0.9733 3214754 Ald1-H_000874 COc1ccc(O)c(/C=N/NC(=O)CCCCCC(=O)NO)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 O10 compound treatment -0.059 -0.0379 -0.09 -0.25 -0.241 -0.66 -0.111 -0.0758626943005181 -0.156287214334825 -0.5241 -0.7636 3214756 Ald1-H_000875 COc1ccc(O)c(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 O11 mock treatment -0.067 -0.0459 -0.11 -0.111 -0.102 -0.28 0.031 0.0661373056994819 0.13625162362988 -0.1456 -0.4412 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 O12 mock treatment 0.353 0.374 0.88 0.087 0.0959 0.26 0.136 0.171137305699482 0.352565553110823 0.8639 0.8779 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 O13 compound treatment 0.286 0.307 0.72 -0.278 -0.269 -0.74 -0.105 -0.0698626943005181 -0.143926418364486 -0.0928 -0.0889 3214758 Ald1-H_000876 COc1cc(/C=C/C=N/NC(=O)CCCCCC(=O)NO)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 O14 compound treatment -0.095 -0.0739 -0.17 0.111 0.12 0.33 -0.095 -0.0598626943005181 -0.123325091747253 0.0187 0.0477 3214760 Ald1-H_000877 COc1cc(/C=C/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 O15 compound treatment -0.053 -0.0319 -0.08 -0.368 -0.359 -0.99 -0.52 -0.484862694300518 -0.998881472979645 -1.1896 -0.8461 3214762 Ald1-H_000878 Cc1ccc(O)c(/C=N/NC(=O)CCCCCC(=O)NO)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 O16 compound treatment 0.069 0.0901 0.21 0.267 0.276 0.76 -0.138 -0.102862694300518 -0.211910796201354 0.4378 0.537 3214764 Ald1-H_000879 Cc1ccc(O)c(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 O17 compound treatment 0.034 0.0551 0.13 0.3 0.309 0.85 -0.191 -0.155862694300518 -0.321097827272687 0.3796 0.414 3214766 Ald1-H_000880 OCc1ccc(/C=N/NC(=O)CCCCCC(=O)NO)o1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 O18 compound treatment 0.2 0.221 0.52 -0.031 -0.0221 -0.06 -0.304 -0.268862694300518 -0.553892818047417 -0.0545 -0.0714 3214768 Ald1-H_000881 OCc1ccc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)o1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 O19 compound treatment -0.353 -0.332 -0.78 0.367 0.376 1.03 0.056 0.0911373056994819 0.187754940172961 0.254 0.1942 3214770 Ald1-H_000882 ONC(=O)CCCCCC(=O)N/N=C/c1ccc2ccccc2c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 O20 compound treatment -0.267 -0.246 -0.58 0.111 0.12 0.33 -0.086 -0.0508626943005181 -0.104783897791744 -0.2042 -0.303 3214772 Ald1-H_000883 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccc3ccccc3c2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 O21 compound treatment -0.353 -0.332 -0.78 0.0 0.00894 0.02 -0.429 -0.393862694300518 -0.811409400762827 -0.905 -0.8036 3214774 Ald1-H_000884 ONC(=O)CCCCCC(=O)N/N=C/c1ccc(o1)c2cccc(Cl)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 O22 compound treatment -0.25 -0.229 -0.54 -0.167 -0.158 -0.43 0.053 0.0881373056994819 0.181574542187792 -0.4568 -0.6387 3214776 Ald1-H_000885 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccc(o2)c3cccc(Cl)c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 O23 compound treatment -0.375 -0.354 -0.83 -0.182 -0.173 -0.48 -0.238 -0.202862694300518 -0.417924062373681 -0.9965 -0.9528 3214778 Ald1-H_000886 ONC(=O)CCCCCC(=O)N/N=C/c1cc(Br)c(O)c(Br)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 O24 compound treatment -0.294 -0.273 -0.64 0.265 0.274 0.75 -0.167 -0.131862694300518 -0.271654643391329 -0.0929 -0.0905 3214780 Ald1-H_000887 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2cc(Br)c(O)c(Br)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 P01 compound treatment -0.095 -0.0739 -0.17 0.0 0.00894 0.02 -0.077 -0.0418626943005181 -0.0862427038362341 -0.136 -0.6951 3214782 Ald1-H_000888 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccc(o2)S(=O)(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 P02 compound treatment 0.048 0.0691 0.16 0.286 0.295 0.81 -0.269 -0.233862694300518 -0.481788174887103 0.2836 0.2964 3214784 Ald1-H_000889 ONC(=O)CCCCCC(=O)N/N=C/c1ccc(o1)S(=O)(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 P03 compound treatment -0.2 -0.179 -0.42 0.037 0.0459 0.13 -0.111 -0.0758626943005181 -0.156287214334825 -0.2603 -0.5582 3214786 Ald1-H_000890 Cn1cc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)c3ccccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 P04 compound treatment -0.042 -0.0209 -0.05 -0.235 -0.226 -0.62 0.065 0.100137305699482 0.206296134128471 -0.2679 -0.4081 3214788 Ald1-H_000891 Cn1cc(/C=N/NC(=O)CCCCCC(=O)NO)c2ccccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 P05 compound treatment 0.0 0.0211 0.05 0.205 0.214 0.59 -0.333 -0.297862694300518 -0.613636665237392 0.0138 0.0162 3214790 Ald1-H_000892 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2cn(Cc3ccccc3)c4ccccc24 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 P06 compound treatment -0.447 -0.426 -1.0 0.262 0.271 0.74 -0.027 0.0081373056994819 0.0167639292499296 -0.1389 -0.1113 3214792 Ald1-H_000893 ONC(=O)CCCCCC(=O)N/N=C/c1cn(Cc2ccccc2)c3ccccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 P07 compound treatment -0.314 -0.293 -0.69 -0.371 -0.362 -0.99 -0.208 -0.172862694300518 -0.356120082521983 -1.1778 -0.9337 3214794 Ald1-H_000894 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/C2=CCCCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 P08 compound treatment -0.208 -0.187 -0.44 -0.162 -0.153 -0.42 -0.16 -0.124862694300518 -0.257233714759266 -0.6451 -0.9767 3214796 Ald1-H_000895 ONC(=O)CCCCCC(=O)N/N=C/C1=CCCCC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 P09 compound treatment -0.053 -0.0319 -0.08 -0.147 -0.138 -0.38 0.08 0.115137305699482 0.23719812405432 -0.1254 -0.2764 3214798 Ald1-H_000896 OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)/C=N/NC(=O)CCCCCC(=O)Nc1ccccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 P10 compound treatment 0.0 0.0211 0.05 0.0 0.00894 0.02 -0.12 -0.0848626943005181 -0.174828408290335 -0.0581 -0.3166 3214799 Ald1-H_000897 OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)/C=N/NC(=O)CCCCCC(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 P11 mock treatment 0.0 0.0211 0.05 -0.05 -0.0411 -0.11 -0.172 -0.136862694300518 -0.281955306699945 -0.1992 -0.6475 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 P12 mock treatment 0.0 0.0211 0.05 -0.027 -0.0181 -0.05 -0.186 -0.150862694300518 -0.310797163964071 -0.1794 -0.563 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 P13 compound treatment -0.133 -0.112 -0.26 -0.143 -0.134 -0.37 0.111 0.146137305699482 0.301062236567742 -0.1908 -0.351 3214800 Ald1-H_000898 OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 P14 compound treatment 0.0 0.0211 0.05 -0.345 -0.336 -0.92 -0.103 -0.0678626943005181 -0.139806153041039 -0.5852 -0.6257 3214802 Ald1-H_000899 OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)/C=N/NC(=O)CCCCCC(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 P15 compound treatment 0.13 0.151 0.36 -0.034 -0.0251 -0.07 -0.194 -0.158862694300518 -0.327278225257857 -0.0235 -0.0481 3214804 Ald1-H_000900 OC[C@H]1O[C@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)[C@H](O)[C@@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 P16 compound treatment -0.083 -0.0619 -0.15 0.633 0.642 1.76 -0.167 -0.131862694300518 -0.271654643391329 0.7775 0.4342 3214806 Ald1-H_000901 OC[C@H]1O[C@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)/C=N/NC(=O)CCCCCC(=O)NO)[C@H](O)[C@@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 P17 compound treatment -0.143 -0.122 -0.29 -0.154 -0.145 -0.4 -0.025 0.0101373056994819 0.0208841945733762 -0.3836 -0.7806 3214808 Ald1-H_000902 C/C(=N\NC(=O)CCCCCC(=O)Nc1ccccc1O)/C[P+](c2ccccc2)(c3ccccc3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 P18 compound treatment -0.25 -0.229 -0.54 0.306 0.315 0.87 0.027 0.0621373056994819 0.128011092982986 0.2627 0.2557 3214810 Ald1-H_000903 C/C(=N\NC(=O)CCCCCC(=O)NO)/C[P+](c1ccccc1)(c2ccccc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 P19 compound treatment -0.1 -0.0789 -0.19 0.0 0.00894 0.02 0.125 0.160137305699482 0.329904093831867 0.0975 0.2571 3214812 Ald1-H_000904 CN(C)CCCOc1ccc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 P20 compound treatment 0.043 0.0641 0.15 0.107 0.116 0.32 -0.103 -0.0678626943005181 -0.139806153041039 0.1903 0.5018 3214814 Ald1-H_000905 CN(C)CCCOc1ccc(/C=N/NC(=O)CCCCCC(=O)NO)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 P21 compound treatment -0.053 -0.0319 -0.08 -0.235 -0.226 -0.62 -0.111 -0.0758626943005181 -0.156287214334825 -0.4922 -0.7632 3214816 Ald1-H_000906 CCOc1cc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 P22 compound treatment 0.1 0.121 0.28 -0.071 -0.0621 -0.17 -0.042 -0.00686269430051811 -0.0141380606759195 0.0579 0.1742 3214818 Ald1-H_000907 CCOc1cc(/C=N/NC(=O)CCCCCC(=O)NO)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 P23 compound treatment 0.2 0.221 0.52 0.028 0.0369 0.1 0.12 0.155137305699482 0.319603430523251 0.5435 0.8781 3214820 Ald1-H_000908 CN(CCO)c1ccc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2133 P24 compound treatment -0.176 -0.155 -0.36 2.083 2.09 3.8 -0.243 -0.207862694300518 -0.428224725682298 1.7382 0.4521 3214822 Ald1-H_000909 CN(CCO)c1ccc(/C=N/NC(=O)CCCCCC(=O)NO)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 A01 compound treatment -0.333 -0.312 -0.73 -0.169 -0.16 -0.44 0.048 0.0831373056994819 0.171273878879175 -0.5786 -0.6633 3214824 Ald1-H_000910 NNC(=O)CCCCC(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 A02 compound treatment 0.0 0.0211 0.05 0.412 0.421 1.16 0.474 0.509137305699482 1.04889039277329 1.302 0.8335 3214825 Ald1-H_000911 COC(=O)CCCCCCC(=O)NN 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 A03 compound treatment -0.189 -0.168 -0.39 -0.043 -0.0341 -0.09 0.586 0.621137305699482 1.2796252508863 0.4567 0.3402 3214826 Ald1-H_000912 ONC(=O)CCCCC(=O)N/N=C/c1ccccc1OCC=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 A04 compound treatment -0.174 -0.153 -0.36 -0.129 -0.12 -0.33 -0.167 -0.131862694300518 -0.271654643391329 -0.5549 -0.9936 3214828 Ald1-H_000913 COC(=O)CCCCCCC(=O)N/N=C/c1ccccc1OCC=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 A05 compound treatment 1.0 1.02 2.4 -0.154 -0.145 -0.4 0.031 0.0661373056994819 0.13625162362988 1.2354 0.5066 3214830 Ald1-H_000914 COc1ccc(/C=N/NC(=O)CCCCC(=O)NO)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 A06 compound treatment 0.091 0.112 0.26 0.647 0.656 1.8 -0.19 -0.154862694300518 -0.319037694610964 1.0087 0.5454 3214832 Ald1-H_000915 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(OC)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 A07 compound treatment 0.353 0.374 0.88 -0.158 -0.149 -0.41 0.235 0.270137305699482 0.556518686621428 0.593 0.5299 3214834 Ald1-H_000916 ONC(=O)CCCCC(=O)N/N=C/c1ccccc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 A08 compound treatment 0.111 0.132 0.31 -0.036 -0.0271 -0.07 -0.016 0.0191373056994819 0.0394253885288856 0.1593 0.4947 3214836 Ald1-H_000917 COC(=O)CCCCCCC(=O)N/N=C/c1ccccc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 A09 compound treatment -0.243 -0.222 -0.52 0.043 0.0519 0.14 0.034 0.0691373056994819 0.142432021615049 -0.1367 -0.2443 3214838 Ald1-H_000918 ONC(=O)CCCCC(=O)N/N=C/c1ccc2OCCOc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 A10 compound treatment 0.111 0.132 0.31 -0.042 -0.0331 -0.09 -0.08 -0.0448626943005181 -0.0924231018214039 0.0736 0.2187 3214840 Ald1-H_000919 COC(=O)CCCCCCC(=O)N/N=C/c1ccc2OCCOc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 A11 compound treatment -0.067 -0.0459 -0.11 0.0 0.00894 0.02 -0.105 -0.0698626943005181 -0.143926418364486 -0.1312 -0.7227 3214842 Ald1-H_000920 ONC(=O)CCCCC(=O)N/N=C/COCc1ccccc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 A12 compound treatment -0.158 -0.137 -0.32 0.238 0.247 0.68 0.2 0.235137305699482 0.484414043461113 0.4855 0.5432 3214844 Ald1-H_000921 COC(=O)CCCCCCC(=O)N/N=C/COCc1ccccc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 A13 mock treatment 0.139 0.16 0.38 0.125 0.134 0.37 -0.118 -0.0828626943005181 -0.170708142966888 0.3314 0.5986 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 A14 mock treatment -0.185 -0.164 -0.39 -0.111 -0.102 -0.28 -0.056 -0.0208626943005181 -0.0429799179400454 -0.4093 -0.8551 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 A15 compound treatment -0.268 -0.247 -0.58 0.267 0.276 0.76 0.13 0.165137305699482 0.340204757140484 0.2989 0.2948 3214846 Ald1-H_000922 ONC(=O)CCCCC(=O)N/N=C/c1ccc(cc1)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 A16 compound treatment -0.147 -0.126 -0.3 -0.077 -0.0681 -0.19 -0.138 -0.102862694300518 -0.211910796201354 -0.4013 -0.9803 3214848 Ald1-H_000923 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(cc1)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 A17 compound treatment -0.104 -0.0829 -0.19 -0.133 -0.124 -0.34 0.375 0.410137305699482 0.844937259262686 0.1784 0.1915 3214850 Ald1-H_000924 ONC(=O)CCCCC(=O)N/N=C/c1ccccc1Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 A18 compound treatment 0.259 0.28 0.66 0.167 0.176 0.48 0.132 0.167137305699482 0.34432502246393 0.8584 0.9679 3214852 Ald1-H_000925 COC(=O)CCCCCCC(=O)N/N=C/c1ccccc1Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 A19 compound treatment -0.261 -0.24 -0.56 0.0 0.00894 0.02 -0.238 -0.202862694300518 -0.417924062373681 -0.5529 -0.7869 3214854 Ald1-H_000926 ONC(=O)CCCCC(=O)N/N=C/c1cccc(Br)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 A20 compound treatment 0.043 0.0641 0.15 -0.138 -0.129 -0.35 0.194 0.229137305699482 0.472053247490773 0.1549 0.2542 3214856 Ald1-H_000927 COC(=O)CCCCCCC(=O)N/N=C/c1cccc(Br)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 A21 compound treatment -0.211 -0.19 -0.45 0.0 0.00894 0.02 0.793 0.828137305699482 1.70607271186301 0.7413 0.4203 3214858 Ald1-H_000928 ONC(=O)CCCCC(=O)N/N=C/c1ccc(Br)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 A22 compound treatment -0.158 -0.137 -0.32 -0.125 -0.116 -0.32 0.048 0.0831373056994819 0.171273878879175 -0.2711 -0.5597 3214860 Ald1-H_000929 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(Br)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 A23 compound treatment 0.0 0.0211 0.05 -0.143 -0.134 -0.37 0.0 0.0351373056994819 0.072387511116458 -0.1422 -0.3755 3214862 Ald1-H_000930 ONC(=O)CCCCC(=O)N/N=C/C(=C/c1ccccc1)/Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 A24 compound treatment 0.0 0.0211 0.05 -0.15 -0.141 -0.39 0.105 0.140137305699482 0.288701440597402 -0.0284 -0.0585 3214864 Ald1-H_000931 COC(=O)CCCCCCC(=O)N/N=C/C(=C/c1ccccc1)/Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 B01 compound treatment -0.2 -0.179 -0.42 -0.067 -0.0581 -0.16 -0.189 -0.153862694300518 -0.316977561949241 -0.5181 -0.9411 3214866 Ald1-H_000932 COC(=O)CCCCCCC(=O)N/N=C/c1c(O)ccc2ccccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 B02 compound treatment 0.042 0.0631 0.15 0.056 0.0649 0.18 -0.3 -0.264862694300518 -0.545652287400524 -0.1263 -0.213 3214868 Ald1-H_000933 ONC(=O)CCCCC(=O)N/N=C/c1c(O)ccc2ccccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 B03 compound treatment -0.083 -0.0619 -0.15 -0.059 -0.0501 -0.14 0.074 0.109137305699482 0.22483732808398 -0.0336 -0.1118 3214870 Ald1-H_000934 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(O)c2ccccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 B04 compound treatment -0.233 -0.212 -0.5 -0.111 -0.102 -0.28 0.065 0.100137305699482 0.206296134128471 -0.3306 -0.5437 3214872 Ald1-H_000935 ONC(=O)CCCCC(=O)N/N=C/c1ccc(O)c2ccccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 B05 compound treatment 0.167 0.188 0.44 -0.136 -0.127 -0.35 -0.162 -0.126862694300518 -0.261353980082712 -0.097 -0.1561 3214874 Ald1-H_000936 COC(=O)CCCCCCC(=O)N/N=C/c1ccc([N+](=O)[O-])c(O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 B06 compound treatment -0.265 -0.244 -0.57 -0.095 -0.0861 -0.24 -0.295 -0.259862694300518 -0.535351624091908 -0.7768 -0.9479 3214876 Ald1-H_000937 ONC(=O)CCCCC(=O)N/N=C/c1ccc([N+](=O)[O-])c(O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 B07 compound treatment 0.0 0.0211 0.05 0.0 0.00894 0.02 -0.128 -0.0928626943005181 -0.191309469584121 -0.0676 -0.3393 3214878 Ald1-H_000938 COC(=O)CCCCCCC(=O)N/N=C/c1cc(O)ccc1[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 B08 compound treatment 0.067 0.0881 0.21 -0.192 -0.183 -0.5 -0.129 -0.0938626943005181 -0.193369602245844 -0.2824 -0.489 3214880 Ald1-H_000939 ONC(=O)CCCCC(=O)N/N=C/c1cc(O)ccc1[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 B09 compound treatment 0.333 0.354 0.83 -0.32 -0.311 -0.85 0.0 0.0351373056994819 0.072387511116458 0.0293 0.0245 3214882 Ald1-H_000940 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(cc1)n2ccnc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 B10 compound treatment -0.111 -0.0899 -0.21 -0.138 -0.129 -0.35 0.273 0.308137305699482 0.634803727766912 0.0397 0.0524 3214884 Ald1-H_000941 ONC(=O)CCCCC(=O)N/N=C/c1ccc(cc1)n2ccnc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 B11 compound treatment -0.278 -0.257 -0.6 -0.04 -0.0311 -0.09 0.105 0.140137305699482 0.288701440597402 -0.2315 -0.3429 3214886 Ald1-H_000942 COC(=O)CCCCCCC(=O)N/N=C/c1c[nH]c2ccccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 B12 compound treatment -0.15 -0.129 -0.3 -0.042 -0.0331 -0.09 0.105 0.140137305699482 0.288701440597402 -0.0608 -0.1419 3214888 Ald1-H_000943 ONC(=O)CCCCC(=O)N/N=C/c1c[nH]c2ccccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 B13 mock treatment -0.243 -0.222 -0.52 -0.062 -0.0531 -0.15 -0.208 -0.172862694300518 -0.356120082521983 -0.5911 -0.9116 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 B14 mock treatment -0.087 -0.0659 -0.15 -0.118 -0.109 -0.3 -0.2 -0.164862694300518 -0.339639021228197 -0.4586 -0.9579 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 B15 compound treatment -0.136 -0.115 -0.27 0.176 0.185 0.51 0.0 0.0351373056994819 0.072387511116458 0.1792 0.3088 3214890 Ald1-H_000944 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(I)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 B16 compound treatment -0.08 -0.0589 -0.14 0.053 0.0619 0.17 0.115 0.150137305699482 0.309302767214635 0.1969 0.5191 3214892 Ald1-H_000945 ONC(=O)CCCCC(=O)N/N=C/c1ccc(I)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 B17 compound treatment -0.209 -0.188 -0.44 0.348 0.357 0.98 0.333 0.368137305699482 0.758411687470308 0.7489 0.569 3214894 Ald1-H_000946 COC(=O)CCCCCCC(=O)N/N=C/C(=C\C)/C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 B18 compound treatment -0.377 -0.356 -0.84 -0.182 -0.173 -0.48 0.107 0.142137305699482 0.292821705920848 -0.5888 -0.5851 3214896 Ald1-H_000947 C/C=C(/C)\C=N\NC(=O)CCCCC(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 B19 compound treatment -0.174 -0.153 -0.36 0.087 0.0959 0.26 0.031 0.0661373056994819 0.13625162362988 0.0232 0.0498 3214898 Ald1-H_000948 COC(=O)CCCCCCC(=O)N/N=C/c1ccccc1[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 B20 compound treatment -0.062 -0.0409 -0.1 -0.333 -0.324 -0.89 -0.389 -0.353862694300518 -0.729004094293896 -0.9905 -0.8577 3214900 Ald1-H_000949 ONC(=O)CCCCC(=O)N/N=C/c1ccccc1[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 B21 compound treatment 0.133 0.154 0.36 -0.136 -0.127 -0.35 0.033 0.0681373056994819 0.140371888953326 0.0888 0.1699 3214902 Ald1-H_000950 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(C)o1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 B22 compound treatment -0.1 -0.0789 -0.19 0.0 0.00894 0.02 -0.158 -0.122862694300518 -0.253113449435819 -0.2391 -0.7595 3214904 Ald1-H_000951 Cc1ccc(/C=N/NC(=O)CCCCC(=O)NO)o1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 B23 compound treatment -0.111 -0.0899 -0.21 0.0 0.00894 0.02 -0.056 -0.0208626943005181 -0.0429799179400454 -0.1327 -0.6111 3214906 Ald1-H_000952 COC(=O)CCCCCCC(=O)N/N=C/c1nc[nH]c1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 B24 compound treatment 0.3 0.321 0.76 -0.185 -0.176 -0.48 0.05 0.0851373056994819 0.175394144202622 0.2581 0.2824 3214908 Ald1-H_000953 Cc1[nH]cnc1/C=N/NC(=O)CCCCC(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 C01 compound treatment -0.05 -0.0289 -0.07 -0.056 -0.0471 -0.13 -0.048 -0.0128626943005181 -0.0264988566462592 -0.1292 -0.8702 3214910 Ald1-H_000954 ONC(=O)CCCCC(=O)N/N=C/c1ccc(Br)o1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 C02 compound treatment 0.32 0.341 0.8 0.0 0.00894 0.02 0.167 0.202137305699482 0.416429665624245 0.7179 0.7938 3214912 Ald1-H_000955 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(Br)o1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 C03 compound treatment -0.19 -0.169 -0.4 -0.056 -0.0471 -0.13 0.185 0.220137305699482 0.453512053535264 -0.0422 -0.0684 3214914 Ald1-H_000956 ONC(=O)CCCCC(=O)N/N=C/c1ccc(O)cc1Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 C04 compound treatment -0.037 -0.0159 -0.04 0.317 0.326 0.9 0.0 0.0351373056994819 0.072387511116458 0.5373 0.5975 3214916 Ald1-H_000957 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(O)cc1Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 C05 compound treatment -0.067 -0.0459 -0.11 0.333 0.342 0.94 -0.382 -0.346862694300518 -0.714583165661833 0.0676 0.057 3214918 Ald1-H_000958 ONC(=O)CCCCC(=O)N/N=C/c1cc(O)ccc1Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 C06 compound treatment -0.083 -0.0619 -0.15 -0.037 -0.0281 -0.08 -0.095 -0.0598626943005181 -0.123325091747253 -0.1998 -0.9707 3214920 Ald1-H_000959 COC(=O)CCCCCCC(=O)N/N=C/c1cc(O)ccc1Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 C07 compound treatment 0.1 0.121 0.28 0.269 0.278 0.76 0.143 0.178137305699482 0.366986481742886 0.8173 0.9143 3214922 Ald1-H_000960 COc1cc(Br)cc(/C=N/NC(=O)CCCCC(=O)NO)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 C08 compound treatment 0.2 0.221 0.52 -0.31 -0.301 -0.83 0.676 0.711137305699482 1.46503719044139 0.6686 0.3796 3214924 Ald1-H_000961 COC(=O)CCCCCCC(=O)N/N=C/c1cc(Br)cc(OC)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 C09 compound treatment -0.091 -0.0699 -0.16 0.065 0.0739 0.2 0.0 0.0351373056994819 0.072387511116458 0.0642 0.2367 3214926 Ald1-H_000962 COc1ccc(Br)c(/C=N/NC(=O)CCCCC(=O)NO)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 C10 compound treatment 0.235 0.256 0.6 0.103 0.112 0.31 0.222 0.257137305699482 0.529736962019025 0.8313 0.9675 3214928 Ald1-H_000963 COC(=O)CCCCCCC(=O)N/N=C/c1cc(OC)ccc1Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 C11 mock treatment 0.118 0.139 0.33 -0.244 -0.235 -0.65 -0.184 -0.148862694300518 -0.306676898640624 -0.361 -0.4591 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 C12 mock treatment -0.062 -0.0409 -0.1 0.105 0.114 0.31 -0.304 -0.268862694300518 -0.553892818047417 -0.1946 -0.3023 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 C13 compound treatment 0.056 0.0771 0.18 0.056 0.0649 0.18 0.045 0.0801373056994819 0.165093480894005 0.3031 0.9992 3214930 Ald1-H_000964 COc1ccc(Br)cc1/C=N/NC(=O)CCCCC(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 C14 compound treatment -0.182 -0.161 -0.38 0.038 0.0469 0.13 -0.087 -0.0518626943005181 -0.106844030453467 -0.2057 -0.4971 3214932 Ald1-H_000965 COC(=O)CCCCCCC(=O)N/N=C/c1cc(Br)ccc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 C15 mock treatment -0.208 -0.187 -0.44 0.095 0.104 0.29 0.212 0.247137305699482 0.509135635401792 0.205 0.2805 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 C16 mock treatment -0.087 -0.0659 -0.15 0.439 0.448 1.23 -0.206 -0.170862694300518 -0.351999817198537 0.4179 0.3241 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 C17 compound treatment 0.154 0.175 0.41 0.074 0.0829 0.23 -0.29 -0.254862694300518 -0.525050960783292 0.0663 0.094 3214934 Ald1-H_000966 ONC(=O)CCCCC(=O)N/N=C/c1cc2OCOc2cc1Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 C18 compound treatment 0.0 0.0211 0.05 -0.1 -0.0911 -0.25 -0.043 -0.0078626943005181 -0.0161981933376428 -0.1251 -0.4895 3214936 Ald1-H_000967 COC(=O)CCCCCCC(=O)N/N=C/c1cc2OCOc2cc1Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 C19 compound treatment 0.45 0.471 1.11 -0.345 -0.336 -0.92 -0.105 -0.0698626943005181 -0.143926418364486 0.0237 0.0163 3214938 Ald1-H_000968 ONC(=O)CCCCC(=O)N/N=C/c1cccnc1Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 C20 compound treatment -0.062 -0.0409 -0.1 0.267 0.276 0.76 0.158 0.193137305699482 0.397888471668735 0.612 0.7102 3214940 Ald1-H_000969 COC(=O)CCCCCCC(=O)N/N=C/c1cccnc1Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 C21 compound treatment -0.042 -0.0209 -0.05 -0.071 -0.0621 -0.17 0.0 0.0351373056994819 0.072387511116458 -0.085 -0.4436 3214942 Ald1-H_000970 ONC(=O)CCCCC(=O)N/N=C/c1ccncc1Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 C22 compound treatment 0.063 0.0841 0.2 -0.175 -0.166 -0.46 0.111 0.146137305699482 0.301062236567742 0.0246 0.0424 3214944 Ald1-H_000971 COC(=O)CCCCCCC(=O)N/N=C/c1ccncc1Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 C23 compound treatment -0.437 -0.416 -0.98 -0.178 -0.169 -0.46 -0.267 -0.231862694300518 -0.477667909563656 -1.1088 -0.9368 3214946 Ald1-H_000972 ONC(=O)CCCCC(=O)N/N=C/c1cc(Br)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 C24 compound treatment 0.125 0.146 0.34 0.029 0.0379 0.1 0.04 0.0751373056994819 0.154792817585389 0.348 0.8898 3214948 Ald1-H_000973 COC(=O)CCCCCCC(=O)N/N=C/c1cc(Br)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 D01 compound treatment -0.133 -0.112 -0.26 0.19 0.199 0.55 0.455 0.490137305699482 1.00974787220055 0.7466 0.6338 3214950 Ald1-H_000974 COC(=O)CCCCCCC(=O)N/N=C/c1sccc1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 D02 compound treatment -0.174 -0.153 -0.36 -0.116 -0.107 -0.29 0.0 0.0351373056994819 0.072387511116458 -0.3357 -0.7139 3214952 Ald1-H_000975 Cc1ccsc1/C=N/NC(=O)CCCCC(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 D03 compound treatment 0.375 0.396 0.93 0.345 0.354 0.97 0.129 0.164137305699482 0.33814462447876 1.2947 0.9323 3214954 Ald1-H_000976 COC(=O)CCCCCCC(=O)N/N=C/C1=CC[C@H]2C[C@@H]1C2(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 D04 compound treatment -0.167 -0.146 -0.34 -0.2 -0.191 -0.52 -0.378 -0.342862694300518 -0.70634263501494 -0.909 -0.9623 3214956 Ald1-H_000977 CC1(C)[C@@H]2C[C@H]1C(=CC2)/C=N/NC(=O)CCCCC(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 D05 compound treatment 0.438 0.459 1.08 -0.178 -0.169 -0.46 0.325 0.360137305699482 0.741930626176522 0.7837 0.5637 3214958 Ald1-H_000978 COC(=O)CCCCCCC(=O)N/N=C/c1cccc2ccccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 D06 compound treatment 0.24 0.261 0.61 0.026 0.0349 0.1 -0.235 -0.199862694300518 -0.411743664388511 0.1724 0.2311 3214960 Ald1-H_000979 ONC(=O)CCCCC(=O)N/N=C/c1cccc2ccccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 D07 compound treatment -0.161 -0.14 -0.33 0.406 0.415 1.14 0.08 0.115137305699482 0.23719812405432 0.6052 0.5001 3214962 Ald1-H_000980 COC(=O)CCCCCCC(=O)N/N=C/c1cc(OC)c(OC)cc1[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 D08 compound treatment 0.136 0.157 0.37 -0.242 -0.233 -0.64 0.24 0.275137305699482 0.566819349930044 0.1709 0.1835 3214964 Ald1-H_000981 COc1cc(/C=N/NC(=O)CCCCC(=O)NO)c(cc1OC)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 D09 compound treatment -0.053 -0.0319 -0.08 0.29 0.299 0.82 0.462 0.497137305699482 1.02416880083261 1.0222 0.7774 3214966 Ald1-H_000982 COC(=O)CCCCCCC(=O)N/N=C/c1ccc2ccccc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 D10 compound treatment 0.0 0.0211 0.05 -0.034 -0.0251 -0.07 0.16 0.195137305699482 0.402008736992182 0.221 0.538 3214968 Ald1-H_000983 ONC(=O)CCCCC(=O)N/N=C/c1ccc2ccccc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 D11 mock treatment 0.048 0.0691 0.16 -0.03 -0.0211 -0.06 0.346 0.381137305699482 0.785193412072711 0.5138 0.6391 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 D12 mock treatment 0.0 0.0211 0.05 0.028 0.0369 0.1 -0.088 -0.0528626943005181 -0.10890416311519 0.0244 0.1555 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 D13 compound treatment -0.286 -0.265 -0.62 -0.045 -0.0361 -0.1 0.174 0.209137305699482 0.430850594256308 -0.1682 -0.2202 3214970 Ald1-H_000984 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(s1)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 D14 compound treatment -0.143 -0.122 -0.29 -0.344 -0.335 -0.92 0.452 0.487137305699482 1.00356747421538 -0.1177 -0.0845 3214972 Ald1-H_000985 ONC(=O)CCCCC(=O)N/N=C/c1ccc(s1)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 D15 mock treatment -0.207 -0.186 -0.44 -0.074 -0.0651 -0.18 -0.161 -0.125862694300518 -0.259293847420989 -0.5054 -0.9378 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 D16 mock treatment -0.133 -0.112 -0.26 -0.088 -0.0791 -0.22 0.25 0.285137305699482 0.587420676547277 0.0618 0.0909 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 D17 compound treatment 0.25 0.271 0.64 0.256 0.265 0.73 -0.098 -0.0628626943005181 -0.129505489732423 0.7138 0.731 3214974 Ald1-H_000986 COC(=O)CCCCCCC(=O)N/N=C/c1c(F)c(F)c(F)c(F)c1F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 D18 compound treatment 0.0 0.0211 0.05 -0.026 -0.0171 -0.05 -0.082 -0.0468626943005181 -0.0965433671448505 -0.0541 -0.4576 3214976 Ald1-H_000987 ONC(=O)CCCCC(=O)N/N=C/c1c(F)c(F)c(F)c(F)c1F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 D19 compound treatment 0.114 0.135 0.32 0.5 0.509 1.4 0.375 0.410137305699482 0.844937259262686 1.4787 0.8884 3214978 Ald1-H_000988 COC(=O)CCCCCCC(=O)N/N=C/CCC=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 D20 compound treatment -0.147 -0.126 -0.3 -0.062 -0.0531 -0.15 -0.222 -0.186862694300518 -0.384961939786109 -0.4774 -0.9414 3214980 Ald1-H_000989 ONC(=O)CCCCC(=O)N/N=C/CCC=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 D21 compound treatment 0.222 0.243 0.57 -0.148 -0.139 -0.38 -0.167 -0.131862694300518 -0.271654643391329 -0.0472 -0.0639 3214982 Ald1-H_000990 COC(=O)CCCCCCC(=O)N/N=C/C1=CC[C@H](CC1)C(=C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 D22 compound treatment -0.333 -0.312 -0.73 -0.207 -0.198 -0.54 -0.462 -0.426862694300518 -0.879393778599695 -1.2455 -0.9823 3214984 Ald1-H_000991 CC(=C)[C@H]1CCC(=CC1)/C=N/NC(=O)CCCCC(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 D23 compound treatment 0.0 0.0211 0.05 0.367 0.376 1.03 0.077 0.112137305699482 0.23101772606915 0.7585 0.7157 3214986 Ald1-H_000992 COC(=O)CCCCCCC(=O)N/N=C/c1cccc(Oc2ccccc2)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 D24 compound treatment -0.1 -0.0789 -0.19 -0.29 -0.281 -0.77 -0.137 -0.101862694300518 -0.209850663539631 -0.6742 -0.8206 3214988 Ald1-H_000993 ONC(=O)CCCCC(=O)N/N=C/c1cccc(Oc2ccccc2)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 E01 mock treatment 0.057 0.0781 0.18 -0.059 -0.0501 -0.14 0.227 0.262137305699482 0.540037625327641 0.3385 0.5768 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 E02 mock treatment 0.194 0.215 0.51 0.0 0.00894 0.02 -0.129 -0.0938626943005181 -0.193369602245844 0.1947 0.3591 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 E03 compound treatment 0.333 0.354 0.83 0.0 0.00894 0.02 -0.239 -0.203862694300518 -0.419984195035405 0.2527 0.2707 3214990 Ald1-H_000994 ONC(=O)CCCCC(=O)N/N=C/c1ccc(Br)s1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 E04 compound treatment 0.091 0.112 0.26 -0.087 -0.0781 -0.21 0.444 0.479137305699482 0.987086412921592 0.5983 0.5731 3214992 Ald1-H_000995 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(Br)s1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 E05 compound treatment -0.275 -0.254 -0.6 0.265 0.274 0.75 -0.136 -0.100862694300518 -0.207790530877907 -0.0302 -0.0307 3214994 Ald1-H_000996 COc1cc(/C=N/NC(=O)CCCCC(=O)NO)c(Br)cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 E06 compound treatment -0.147 -0.126 -0.3 0.444 0.453 1.24 0.147 0.182137305699482 0.375227012389779 0.7642 0.5732 3214996 Ald1-H_000997 COC(=O)CCCCCCC(=O)N/N=C/c1cc(OC)c(O)cc1Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 E07 compound treatment -0.25 -0.229 -0.54 -0.148 -0.139 -0.38 -0.034 0.00113730569948189 0.00234300061786669 -0.5301 -0.8029 3214998 Ald1-H_000998 ONC(=O)CCCCC(=O)N/N=C/c1ccc(OCc2ccccc2)cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 E08 compound treatment 0.045 0.0661 0.16 -0.136 -0.127 -0.35 -0.268 -0.232862694300518 -0.47972804222538 -0.3887 -0.6338 3215000 Ald1-H_000999 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(OCc2ccccc2)cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 E09 mock treatment -0.053 -0.0319 -0.08 0.043 0.0519 0.14 0.125 0.160137305699482 0.329904093831867 0.2296 0.6252 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 E10 mock treatment -0.111 -0.0899 -0.21 0.0 0.00894 0.02 -0.148 -0.112862694300518 -0.232512122818587 -0.2421 -0.7681 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 E11 compound treatment -0.071 -0.0499 -0.12 -0.115 -0.106 -0.29 -0.208 -0.172862694300518 -0.356120082521983 -0.4416 -0.9299 3215002 Ald1-H_001000 CC(C)(C)OC(=O)NC1(CCCC1)/C=N/NC(=O)CCCCC(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 E12 compound treatment -0.05 -0.0289 -0.07 -0.053 -0.0441 -0.12 0.278 0.313137305699482 0.645104391075528 0.2633 0.3991 3215004 Ald1-H_001001 COC(=O)CCCCCCC(=O)N/N=C/C1(CCCC1)NC(=O)OC(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 E13 compound treatment -0.281 -0.26 -0.61 0.0 0.00894 0.02 -0.08 -0.0448626943005181 -0.0924231018214039 -0.3921 -0.6337 3215006 Ald1-H_001002 CC(C)(C)OC(=O)N1CCC[C@H]1/C=N/NC(=O)CCCCC(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 E14 compound treatment 0.593 0.614 1.44 0.05 0.0589 0.16 -0.094 -0.0588626943005181 -0.12126495908553 0.8576 0.5879 3215008 Ald1-H_001003 COC(=O)CCCCCCC(=O)N/N=C/[C@@H]1CCCN1C(=O)OC(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 E15 compound treatment 0.114 0.135 0.32 -0.133 -0.124 -0.34 -0.2 -0.164862694300518 -0.339639021228197 -0.2094 -0.3631 3215010 Ald1-H_001004 CC(C)(C)OC(=O)Nc1cccc(/C=N/NC(=O)CCCCC(=O)NO)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 E16 compound treatment 0.065 0.0861 0.2 -0.087 -0.0781 -0.21 0.034 0.0691373056994819 0.142432021615049 0.0754 0.2301 3215012 Ald1-H_001005 COC(=O)CCCCCCC(=O)N/N=C/c1cccc(NC(=O)OC(C)(C)C)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 E17 mock treatment -0.243 -0.222 -0.52 0.176 0.185 0.51 0.038 0.0731373056994819 0.150672552261942 0.079 0.1062 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 E18 mock treatment -0.071 -0.0499 -0.12 -0.111 -0.102 -0.28 0.033 0.0681373056994819 0.140371888953326 -0.1486 -0.4438 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 E19 compound treatment 0.0 0.0211 0.05 0.474 0.483 1.33 1.08 1.11513730569948 2.21250298412128 2.0722 0.8031 3215014 Ald1-H_001006 ONC(=O)CCCCC(=O)N/N=C/c1cccc(c1)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 E20 compound treatment -0.187 -0.166 -0.39 -0.174 -0.165 -0.45 0.143 0.178137305699482 0.366986481742886 -0.2753 -0.3922 3215016 Ald1-H_001007 COC(=O)CCCCCCC(=O)N/N=C/c1cccc(c1)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 E21 compound treatment 0.227 0.248 0.58 -0.115 -0.106 -0.29 -0.125 -0.0898626943005181 -0.185129071598951 0.0619 0.0912 3215018 Ald1-H_001008 ONC(=O)CCCCC(=O)N/N=C/c1ccccc1C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 E22 compound treatment 0.067 0.0881 0.21 -0.091 -0.0821 -0.23 -0.111 -0.0758626943005181 -0.156287214334825 -0.1007 -0.2929 3215020 Ald1-H_001009 COC(=O)CCCCCCC(=O)N/N=C/c1ccccc1C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 E23 compound treatment 0.0 0.0211 0.05 0.0 0.00894 0.02 -0.238 -0.202862694300518 -0.417924062373681 -0.1984 -0.4707 3215022 Ald1-H_001010 ONC(=O)CCCCC(=O)N/N=C/c1ccc(cc1)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 E24 compound treatment 0.412 0.433 1.02 0.053 0.0619 0.17 0.056 0.0911373056994819 0.187754940172961 0.7949 0.7571 3215024 Ald1-H_001011 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(cc1)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 F01 mock treatment -0.182 -0.161 -0.38 0.125 0.134 0.37 -0.192 -0.156862694300518 -0.323157959934411 -0.1926 -0.3112 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 F02 mock treatment 0.45 0.471 1.11 -0.062 -0.0531 -0.15 0.263 0.298137305699482 0.614202401149679 0.9103 0.7137 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 F03 compound treatment -0.136 -0.115 -0.27 -0.059 -0.0501 -0.14 -0.174 -0.138862694300518 -0.286075572023392 -0.4006 -0.9609 3215026 Ald1-H_001012 COC(=O)CCCCCCC(=O)N/N=C/c1cn(c2ccccc12)S(=O)(=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 F04 compound treatment -0.167 -0.146 -0.34 0.111 0.12 0.33 0.077 0.112137305699482 0.23101772606915 0.1255 0.2373 3215028 Ald1-H_001013 ONC(=O)CCCCC(=O)N/N=C/c1cn(c2ccccc12)S(=O)(=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 F05 compound treatment -0.25 -0.229 -0.54 -0.038 -0.0291 -0.08 -0.125 -0.0898626943005181 -0.185129071598951 -0.4638 -0.8068 3215030 Ald1-H_001014 COC(=O)CCCCCCC(=O)N/N=C/c1ccccn1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 F06 compound treatment -0.094 -0.0729 -0.17 -0.143 -0.134 -0.37 -0.14 -0.104862694300518 -0.2160310615248 -0.4364 -0.9483 3215032 Ald1-H_001015 ONC(=O)CCCCC(=O)N/N=C/c1ccccn1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 F07 compound treatment -0.14 -0.119 -0.28 0.0 0.00894 0.02 0.233 0.268137305699482 0.552398421297981 0.1716 0.277 3215034 Ald1-H_001016 COC(=O)CCCCCCC(=O)N/N=C/c1cccnc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 F08 compound treatment -0.071 -0.0499 -0.12 0.154 0.163 0.45 -0.125 -0.0898626943005181 -0.185129071598951 0.0839 0.1682 3215036 Ald1-H_001017 ONC(=O)CCCCC(=O)N/N=C/c1cccnc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 F09 mock treatment 0.067 0.0881 0.21 -0.217 -0.208 -0.57 -0.333 -0.297862694300518 -0.613636665237392 -0.5647 -0.6536 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 F10 mock treatment 0.353 0.374 0.88 -0.079 -0.0701 -0.19 0.35 0.385137305699482 0.793433942719604 0.8551 0.7123 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 F11 compound treatment -0.059 -0.0379 -0.09 -0.045 -0.0361 -0.1 -0.111 -0.0758626943005181 -0.156287214334825 -0.1989 -0.9683 3215038 Ald1-H_001018 COC(=O)CCCCCCC(=O)N/N=C/c1c(O)c(C)ncc1CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 F12 compound treatment -0.105 -0.0839 -0.2 1.128 1.14 2.94 -0.1 -0.0648626943005181 -0.133625755055869 1.5084 0.5108 3215040 Ald1-H_001019 Cc1ncc(CO)c(/C=N/NC(=O)CCCCC(=O)NO)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 F13 compound treatment 0.222 0.243 0.57 -0.062 -0.0531 -0.15 -0.184 -0.148862694300518 -0.306676898640624 0.069 0.1037 3215042 Ald1-H_001020 COC(=O)CCCCCCC(=O)N/N=C/c1ccc[nH]1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 F14 compound treatment 0.368 0.389 0.92 -0.062 -0.0531 -0.15 0.105 0.140137305699482 0.288701440597402 0.611 0.6294 3215044 Ald1-H_001021 ONC(=O)CCCCC(=O)N/N=C/c1ccc[nH]1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 F15 compound treatment -0.247 -0.226 -0.53 0.118 0.127 0.35 0.222 0.257137305699482 0.529736962019025 0.2004 0.2422 3215046 Ald1-H_001022 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(cc1)N2CCCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 F16 compound treatment -0.048 -0.0269 -0.06 0.053 0.0619 0.17 -0.259 -0.223862694300518 -0.46118684826987 -0.2045 -0.4126 3215048 Ald1-H_001023 ONC(=O)CCCCC(=O)N/N=C/c1ccc(cc1)N2CCCC2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 F17 mock treatment 0.136 0.157 0.37 0.375 0.384 1.05 0.095 0.130137305699482 0.268100113980169 0.9773 0.8501 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 F18 mock treatment -0.125 -0.104 -0.24 -0.19 -0.181 -0.5 -0.408 -0.372862694300518 -0.768146614866638 -0.8718 -0.9204 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 F19 compound treatment -0.217 -0.196 -0.46 -0.083 -0.0741 -0.2 -0.199 -0.163862694300518 -0.337578888566474 -0.5784 -0.9539 3215050 Ald1-H_001024 COC(=O)CCCCCCC(=O)N/N=C/c1ccccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 F20 compound treatment -0.5 -0.479 -1.13 -0.148 -0.139 -0.38 -0.071 -0.0358626943005181 -0.0738819078658945 -0.9137 -0.7666 3215052 Ald1-H_001025 ONC(=O)CCCCC(=O)N/N=C/c1ccccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 F21 compound treatment 0.313 0.334 0.79 0.652 0.661 1.82 0.343 0.378137305699482 0.779013014087541 1.9521 0.9179 3215054 Ald1-H_001026 CCCCCCC/C=N/NC(=O)CCCCCCC(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 F22 compound treatment 0.0 0.0211 0.05 -0.25 -0.241 -0.66 -0.053 -0.0178626943005181 -0.0367995199548755 -0.375 -0.5637 3215056 Ald1-H_001027 CCCCCCC/C=N/NC(=O)CCCCC(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 F23 compound treatment 0.0 0.0211 0.05 0.0 0.00894 0.02 0.0 0.0351373056994819 0.072387511116458 0.0847 0.9286 3215058 Ald1-H_001028 COC(=O)CCCCCCC(=O)N/N=C/c1nccs1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 F24 compound treatment -0.118 -0.0969 -0.23 -0.242 -0.233 -0.64 0.25 0.285137305699482 0.587420676547277 -0.1622 -0.1805 3215060 Ald1-H_001029 ONC(=O)CCCCC(=O)N/N=C/c1nccs1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 G01 compound treatment 0.0 0.0211 0.05 0.0 0.00894 0.02 -0.136 -0.100862694300518 -0.207790530877907 -0.0771 -0.3585 3215062 Ald1-H_001030 ONC(=O)CCCCC(=O)N/N=C/c1ccccc1Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 G02 compound treatment 0.0 0.0211 0.05 0.143 0.152 0.42 -0.045 -0.0098626943005181 -0.0203184586610893 0.258 0.6129 3215064 Ald1-H_001031 COC(=O)CCCCCCC(=O)N/N=C/c1ccccc1Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 G03 mock treatment -0.045 -0.0239 -0.06 -0.105 -0.0961 -0.26 -0.091 -0.0558626943005181 -0.11508456110036 -0.2513 -0.8565 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 G04 mock treatment 0.0 0.0211 0.05 -0.109 -0.1 -0.27 -0.343 -0.307862694300518 -0.634237991854625 -0.4962 -0.716 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 G05 compound treatment 0.161 0.182 0.43 -0.081 -0.0721 -0.2 0.147 0.182137305699482 0.375227012389779 0.3497 0.58 3215066 Ald1-H_001032 ONC(=O)CCCCC(=O)N/N=C/c1cccnc1Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 G06 compound treatment -0.269 -0.248 -0.58 -0.035 -0.0261 -0.07 0.115 0.150137305699482 0.309302767214635 -0.1994 -0.3004 3215068 Ald1-H_001033 COC(=O)CCCCCCC(=O)N/N=C/c1cccnc1Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 G07 compound treatment 0.182 0.203 0.48 -0.167 -0.158 -0.43 -0.207 -0.171862694300518 -0.35405994986026 -0.1793 -0.2435 3215070 Ald1-H_001034 ONC(=O)CCCCC(=O)N/N=C/C=C/c1ccccc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 G08 compound treatment 0.063 0.0841 0.2 0.074 0.0829 0.23 0.389 0.424137305699482 0.873779116526812 0.7503 0.8116 3215072 Ald1-H_001035 COC(=O)CCCCCCC(=O)N/N=C/C=C/c1ccccc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 G09 compound treatment -0.176 -0.155 -0.36 -0.029 -0.0201 -0.06 0.158 0.193137305699482 0.397888471668735 -0.0125 -0.023 3215074 Ald1-H_001036 C[C@H](CCC=C(C)C)C/C=N/NC(=O)CCCCC(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 G10 compound treatment -0.062 -0.0409 -0.1 -0.082 -0.0731 -0.2 -0.158 -0.122862694300518 -0.253113449435819 -0.3176 -0.9421 3215076 Ald1-H_001037 COC(=O)CCCCCCC(=O)N/N=C/C[C@H](C)CCC=C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 G11 compound treatment -0.133 -0.112 -0.26 -0.407 -0.398 -1.09 -0.115 -0.0798626943005181 -0.164527744981719 -0.8784 -0.7726 3215078 Ald1-H_001038 C[C@@H](CCC=C(C)C)C/C=N/NC(=O)CCCCC(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 G12 compound treatment -0.062 -0.0409 -0.1 -0.147 -0.138 -0.38 -0.167 -0.131862694300518 -0.271654643391329 -0.4314 -0.9055 3215079 Ald1-H_001039 COC(=O)CCCCCCC(=O)N/N=C/C[C@@H](C)CCC=C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 G13 compound treatment 0.409 0.43 1.01 0.056 0.0649 0.18 0.25 0.285137305699482 0.587420676547277 1.0264 0.8672 3215080 Ald1-H_001040 ONC(=O)CCCCC(=O)N/N=C/c1ccc(C#N)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 G14 compound treatment 0.273 0.294 0.69 -0.179 -0.17 -0.47 0.0 0.0351373056994819 0.072387511116458 0.1715 0.2046 3215082 Ald1-H_001041 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(C#N)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 G15 compound treatment 0.25 0.271 0.64 -0.19 -0.181 -0.5 0.081 0.116137305699482 0.239258256716043 0.2191 0.2598 3215084 Ald1-H_001042 ONC(=O)CCCCC(=O)N/N=C/C1CCCCC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 G16 compound treatment 0.095 0.116 0.27 -0.095 -0.0861 -0.24 -0.055 -0.0198626943005181 -0.0409197852783221 -0.0024 -0.0067 3215086 Ald1-H_001043 COC(=O)CCCCCCC(=O)N/N=C/C1CCCCC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 G17 compound treatment -0.077 -0.0559 -0.13 0.568 0.577 1.59 -0.194 -0.158862694300518 -0.327278225257857 0.6504 0.4005 3215088 Ald1-H_001044 COc1ccc(/C=N/NC(=O)CCCCC(=O)NO)cc1Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 G18 compound treatment 0.045 0.0661 0.16 -0.179 -0.17 -0.47 0.192 0.227137305699482 0.467932982167327 0.0902 0.1328 3215090 Ald1-H_001045 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(OC)c(Br)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 G19 mock treatment 0.227 0.248 0.58 0.321 0.33 0.91 0.619 0.654137305699482 1.34760962872316 1.6385 0.9493 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 G20 mock treatment -0.2 -0.179 -0.42 -0.097 -0.0881 -0.24 0.222 0.257137305699482 0.529736962019025 -0.0768 -0.1069 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 G21 compound treatment 0.0 0.0211 0.05 0.0 0.00894 0.02 0.0 0.0351373056994819 0.072387511116458 0.0847 0.9286 3215092 Ald1-H_001046 ONC(=O)CCCCC(=O)N/N=C/c1cc(Br)cc(Br)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 G22 compound treatment -0.187 -0.166 -0.39 0.069 0.0779 0.21 0.05 0.0851373056994819 0.175394144202622 -4.0E-4 -8.0E-4 3215094 Ald1-H_001047 COC(=O)CCCCCCC(=O)N/N=C/c1cc(Br)cc(Br)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 G23 compound treatment -0.25 -0.229 -0.54 0.269 0.278 0.76 -0.2 -0.164862694300518 -0.339639021228197 -0.066 -0.0664 3215096 Ald1-H_001048 CCCCN(CCCC)c1ccc(/C=N/NC(=O)CCCCC(=O)NO)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 G24 compound treatment -0.062 -0.0409 -0.1 0.083 0.0919 0.25 0.167 0.202137305699482 0.416429665624245 0.3308 0.6662 3215098 Ald1-H_001049 CCCCN(CCCC)c1ccc(/C=N/NC(=O)CCCCCCC(=O)OC)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 H01 compound treatment 0.1 0.121 0.28 0.087 0.0959 0.26 0.055 0.0901373056994819 0.185694807511238 0.4239 0.9852 3215100 Ald1-H_001050 COC(=O)CCCCCCC(=O)N/N=C/c1cccs1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 H02 compound treatment 0.042 0.0631 0.15 0.01 0.0189 0.05 0.25 0.285137305699482 0.587420676547277 0.4549 0.7481 3215102 Ald1-H_001051 ONC(=O)CCCCC(=O)N/N=C/c1cccs1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 H03 mock treatment -0.259 -0.238 -0.56 0.033 0.0419 0.12 0.146 0.181137305699482 0.373166879728056 -0.0411 -0.0602 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 H04 mock treatment -0.138 -0.117 -0.27 -0.361 -0.352 -0.97 -0.306 -0.270862694300518 -0.558013083370864 -1.0394 -0.9038 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 H05 compound treatment -0.167 -0.146 -0.34 0.227 0.236 0.65 -0.264 -0.228862694300518 -0.471487511578486 -0.096 -0.1101 3215104 Ald1-H_001052 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(cc1)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 H06 compound treatment 0.0 0.0211 0.05 0.353 0.362 0.99 0.255 0.290137305699482 0.597721339855893 0.948 0.8162 3215106 Ald1-H_001053 ONC(=O)CCCCC(=O)N/N=C/c1ccc(cc1)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 H07 compound treatment -0.342 -0.321 -0.75 -0.207 -0.198 -0.54 -0.189 -0.153862694300518 -0.316977561949241 -0.933 -0.9491 3215108 Ald1-H_001054 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(O)c(O)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 H08 compound treatment 0.538 0.559 1.32 -0.129 -0.12 -0.33 0.267 0.302137305699482 0.622442931796572 0.9283 0.6222 3215110 Ald1-H_001055 ONC(=O)CCCCC(=O)N/N=C/c1ccc(O)c(O)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 H09 compound treatment -0.227 -0.206 -0.48 0.03 0.0389 0.11 -0.414 -0.378862694300518 -0.780507410836978 -0.6685 -0.7228 3215112 Ald1-H_001056 COC(=O)CCCCCCC(=O)N/N=C/c1c(O)cc(O)cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 H10 compound treatment -0.211 -0.19 -0.45 -0.22 -0.211 -0.58 -0.613 -0.577862694300518 -1.19047381051991 -1.28 -0.9159 3215114 Ald1-H_001057 ONC(=O)CCCCC(=O)N/N=C/c1c(O)cc(O)cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 H11 compound treatment 0.105 0.126 0.3 0.344 0.353 0.97 0.037 0.0721373056994819 0.148612419600219 0.817 0.7971 3215116 Ald1-H_001058 COC(=O)CCCCCCC(=O)N/N=C/c1c(OC)cc(OC)cc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 H12 compound treatment -0.167 -0.146 -0.34 0.037 0.0459 0.13 0.0 0.0351373056994819 0.072387511116458 -0.0835 -0.2239 3215118 Ald1-H_001059 COc1cc(OC)c(/C=N/NC(=O)CCCCC(=O)NO)c(OC)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 H13 compound treatment 0.2 0.221 0.52 0.182 0.191 0.52 -0.042 -0.00686269430051811 -0.0141380606759195 0.5951 0.8053 3215120 Ald1-H_001060 COC(=O)CCCCCCC(=O)N/N=C/c1cc(OC)c(OC)c(OC)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 H14 compound treatment -0.125 -0.104 -0.24 -0.043 -0.0341 -0.09 0.033 0.0681373056994819 0.140371888953326 -0.1141 -0.3842 3215122 Ald1-H_001061 COc1cc(/C=N/NC(=O)CCCCC(=O)NO)cc(OC)c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 H15 compound treatment 0.25 0.271 0.64 0.882 0.891 2.45 1.063 1.09813730569948 2.19598387942527 3.0495 0.9103 3215124 Ald1-H_001062 COC(=O)CCCCCCC(=O)N/N=C/C(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 H16 compound treatment -0.172 -0.151 -0.35 -0.432 -0.423 -1.16 0.0 0.0351373056994819 0.072387511116458 -0.8343 -0.6852 3215126 Ald1-H_001063 CC(C)(C)/C=N/NC(=O)CCCCC(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 H17 compound treatment 0.467 0.488 1.15 0.59 0.599 1.65 0.127 0.162137305699482 0.334024359155314 1.806 0.8877 3215128 Ald1-H_001064 COC(=O)CCCCCCC(=O)N/N=C/CC1=C(C)CCCC1(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 H18 compound treatment -0.065 -0.0439 -0.1 0.056 0.0649 0.18 0.071 0.106137305699482 0.21865693009881 0.1697 0.5646 3215130 Ald1-H_001065 CC1=C(C/C=N/NC(=O)CCCCC(=O)NO)C(C)(C)CCC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 H19 mock treatment -0.333 -0.312 -0.73 0.091 0.0999 0.27 -0.162 -0.126862694300518 -0.261353980082712 -0.4159 -0.5036 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 H20 mock treatment 0.36 0.381 0.9 -0.226 -0.217 -0.6 0.143 0.178137305699482 0.366986481742886 0.3852 0.3386 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 H21 compound treatment -0.182 -0.161 -0.38 0.158 0.167 0.46 -0.185 -0.149862694300518 -0.308737031302348 -0.1319 -0.1969 3215132 Ald1-H_001066 COC(=O)CCCCCCC(=O)N/N=C/c1ccccc1OCC(=O)N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 H22 compound treatment -0.227 -0.206 -0.48 0.019 0.0279 0.08 0.393 0.428137305699482 0.882019647173705 0.2739 0.2714 3215134 Ald1-H_001067 NC(=O)COc1ccccc1/C=N/NC(=O)CCCCC(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 H23 compound treatment 0.0 0.0211 0.05 0.132 0.141 0.39 -0.029 0.0061373056994819 0.0126436639264831 0.2596 0.6645 3215136 Ald1-H_001068 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(OCC(=O)N)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 H24 compound treatment 0.053 0.0741 0.17 0.353 0.362 0.99 -0.225 -0.189862694300518 -0.391142337771279 0.449 0.4147 3215138 Ald1-H_001069 NC(=O)COc1ccc(/C=N/NC(=O)CCCCC(=O)NO)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 I01 compound treatment 0.103 0.124 0.29 0.056 0.0649 0.18 -0.25 -0.214862694300518 -0.442645654314361 0.016 0.0287 3215140 Ald1-H_001070 COc1cc(Cl)c(/C=N/NC(=O)CCCCC(=O)NO)c(Cl)c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 I02 compound treatment -0.278 -0.257 -0.6 0.059 0.0679 0.19 -0.027 0.0081373056994819 0.0167639292499296 -0.2314 -0.3658 3215142 Ald1-H_001071 COC(=O)CCCCCCC(=O)N/N=C/c1c(Cl)cc(OC)c(OC)c1Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 I03 compound treatment -0.31 -0.289 -0.68 -0.067 -0.0581 -0.16 -0.4 -0.364862694300518 -0.751665553572852 -0.9184 -0.8953 3215144 Ald1-H_001072 ONC(=O)CCCCC(=O)N/N=C/c1cc(Cl)cc(Cl)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 I04 compound treatment 0.182 0.203 0.48 0.045 0.0539 0.15 0.157 0.192137305699482 0.395828339007012 0.59 0.9248 3215146 Ald1-H_001073 COC(=O)CCCCCCC(=O)N/N=C/c1cc(Cl)cc(Cl)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 I05 mock treatment -0.265 -0.244 -0.57 0.0 0.00894 0.02 0.316 0.351137305699482 0.723389432221013 0.1006 0.1089 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 I06 mock treatment -0.043 -0.0219 -0.05 0.0 0.00894 0.02 0.147 0.182137305699482 0.375227012389779 0.2011 0.5299 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 I07 compound treatment -0.28 -0.259 -0.61 -0.091 -0.0821 -0.23 -0.242 -0.206862694300518 -0.426164593020574 -0.7278 -0.937 3215148 Ald1-H_001074 ONC(=O)CCCCC(=O)N/N=C/c1cc(Br)cc([N+](=O)[O-])c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 I08 compound treatment 0.0 0.0211 0.05 -0.087 -0.0781 -0.21 0.28 0.315137305699482 0.649224656398975 0.2797 0.408 3215150 Ald1-H_001075 COC(=O)CCCCCCC(=O)N/N=C/c1cc(Br)cc([N+](=O)[O-])c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 I09 compound treatment 0.346 0.367 0.86 -0.2 -0.191 -0.52 -0.2 -0.164862694300518 -0.339639021228197 -6.0E-4 -5.0E-4 3215152 Ald1-H_001076 CCN(CC)c1ccc(/C=N/NC(=O)CCCCC(=O)NO)c(O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 I10 compound treatment -0.067 -0.0459 -0.11 -0.231 -0.222 -0.61 0.207 0.242137305699482 0.498834972093176 -0.1266 -0.1591 3215154 Ald1-H_001077 CCN(CC)c1ccc(/C=N/NC(=O)CCCCCCC(=O)OC)c(O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 I11 compound treatment -0.133 -0.112 -0.26 -0.083 -0.0741 -0.2 2.059 2.09413730569948 2.87578015434145 1.3909 0.4805 3215156 Ald1-H_001078 ONC(=O)CCCCC(=O)N/N=C/c1ccc2OCCc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 I12 compound treatment 0.0 0.0211 0.05 0.105 0.114 0.31 0.053 0.0881373056994819 0.181574542187792 0.3143 0.8603 3215158 Ald1-H_001079 COC(=O)CCCCCCC(=O)N/N=C/c1ccc2OCCc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 I13 compound treatment -0.262 -0.241 -0.57 -0.294 -0.285 -0.78 -0.261 -0.225862694300518 -0.465307113593317 -1.048 -0.9768 3215160 Ald1-H_001080 ONC(=O)CCCCC(=O)N/N=C/c1cccc(O)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 I14 compound treatment -0.143 -0.122 -0.29 -0.143 -0.134 -0.37 -0.28 -0.244862694300518 -0.504449634166059 -0.6695 -0.9741 3215162 Ald1-H_001081 COC(=O)CCCCCCC(=O)N/N=C/c1cccc(O)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 I15 compound treatment 0.133 0.154 0.36 0.0 0.00894 0.02 0.074 0.109137305699482 0.22483732808398 0.3533 0.8268 3215164 Ald1-H_001082 ONC(=O)CCCCC(=O)N/N=C/c1ccc(O)cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 I16 compound treatment 0.286 0.307 0.72 -0.091 -0.0821 -0.23 -0.161 -0.125862694300518 -0.259293847420989 0.1372 0.1716 3215166 Ald1-H_001083 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(O)cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 I17 compound treatment -0.273 -0.252 -0.59 -0.034 -0.0251 -0.07 -0.176 -0.140862694300518 -0.290195837346838 -0.5494 -0.8282 3215168 Ald1-H_001084 ONC(=O)CCCCC(=O)N/N=C/c1cc(O)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 I18 compound treatment 0.0 0.0211 0.05 -0.16 -0.151 -0.42 -0.267 -0.231862694300518 -0.477667909563656 -0.4867 -0.7668 3215170 Ald1-H_001085 COC(=O)CCCCCCC(=O)N/N=C/c1cc(O)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 I19 compound treatment 0.238 0.259 0.61 -0.037 -0.0281 -0.08 0.094 0.129137305699482 0.266039981318446 0.461 0.6886 3215172 Ald1-H_001086 ONC(=O)CCCCC(=O)N/N=C/c1ccc(O)c(O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 I20 compound treatment -0.071 -0.0499 -0.12 -0.208 -0.199 -0.55 -0.1 -0.0648626943005181 -0.133625755055869 -0.4607 -0.801 3215174 Ald1-H_001087 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(O)c(O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 I21 mock treatment -0.04 -0.0189 -0.04 0.107 0.116 0.32 -0.167 -0.131862694300518 -0.271654643391329 0.0014 0.0034 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 I22 mock treatment 0.067 0.0881 0.21 -0.12 -0.111 -0.31 0.143 0.178137305699482 0.366986481742886 0.1554 0.2986 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 I23 compound treatment -0.146 -0.125 -0.29 -0.083 -0.0741 -0.2 0.261 0.296137305699482 0.610082135826233 0.0651 0.0921 3215176 Ald1-H_001088 COc1ccc(/C=N/NC(=O)CCCCC(=O)NO)c(OC)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 I24 compound treatment -0.417 -0.396 -0.93 0.105 0.114 0.31 -0.154 -0.118862694300518 -0.244872918788926 -0.4983 -0.4921 3215178 Ald1-H_001089 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(OC)cc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 J01 compound treatment 0.031 0.0521 0.12 0.375 0.384 1.05 0.022 0.0571373056994819 0.11771042967437 0.7478 0.6998 3215180 Ald1-H_001090 COC(=O)CCCCCCC(=O)NN=C1CCCCCCC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 J02 compound treatment 0.136 0.157 0.37 0.063 0.0719 0.2 -0.15 -0.114862694300518 -0.236632388142033 0.1909 0.3966 3215181 Ald1-H_001091 ONC(=O)CCCCC(=O)NN=C1CCCCCCC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 J03 compound treatment 0.35 0.371 0.87 0.333 0.342 0.94 0.118 0.153137305699482 0.315483165199804 1.2287 0.9302 3215182 Ald1-H_001092 COC(=O)CCCCCCC(=O)NN=C1CCCCCC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 J04 compound treatment -0.109 -0.0879 -0.21 -0.15 -0.141 -0.39 0.333 0.368137305699482 0.758411687470308 0.0947 0.1081 3215183 Ald1-H_001093 ONC(=O)CCCCC(=O)NN=C1CCCCCC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 J05 mock treatment 0.286 0.307 0.72 0.143 0.152 0.42 0.05 0.0851373056994819 0.175394144202622 0.7594 0.8907 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 J06 mock treatment -0.067 -0.0459 -0.11 -0.192 -0.183 -0.5 -0.234 -0.198862694300518 -0.409683531726788 -0.5893 -0.896 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 J07 compound treatment 0.346 0.367 0.86 0.231 0.24 0.66 0.0 0.0351373056994819 0.072387511116458 0.9211 0.8458 3215184 Ald1-H_001094 COC(=O)CCCCCCC(=O)NN=C1CCCC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 J08 compound treatment -0.071 -0.0499 -0.12 0.037 0.0459 0.13 0.359 0.394137305699482 0.811975136675114 0.4739 0.571 3215185 Ald1-H_001095 ONC(=O)CCCCC(=O)NN=C1CCCC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 J09 compound treatment 0.188 0.209 0.49 -0.56 -0.551 -1.51 1.16 1.19513730569948 2.28703065018078 0.7302 0.2621 3214825 Ald1-H_001096 COC(=O)CCCCCCC(=O)NN 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 J10 compound treatment -0.053 -0.0319 -0.08 -0.087 -0.0781 -0.21 0.056 0.0911373056994819 0.187754940172961 -0.0587 -0.1993 3214824 Ald1-H_001097 NNC(=O)CCCCC(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 J11 compound treatment 0.063 0.0841 0.2 0.0 0.00894 0.02 0.053 0.0881373056994819 0.181574542187792 0.2333 0.865 3215186 Ald1-H_001098 COC(=O)CCCCCCC(=O)N/N=C/c1cc(OC)c(OC)cc1Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 J12 compound treatment -0.118 -0.0969 -0.23 0.0 0.00894 0.02 0.211 0.246137305699482 0.507075502740069 0.1754 0.3151 3215188 Ald1-H_001099 COc1cc(Br)c(/C=N/NC(=O)CCCCC(=O)NO)cc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 J13 compound treatment 0.0 0.0211 0.05 0.176 0.185 0.51 0.059 0.0941373056994819 0.193935338158131 0.434 0.7947 3215190 Ald1-H_001100 COC(=O)CCCCCCC(=O)N/N=C/CCC1CCCCC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 J14 compound treatment -0.13 -0.109 -0.26 -0.187 -0.178 -0.49 0.036 0.0711373056994819 0.146552286938496 -0.3457 -0.6051 3215192 Ald1-H_001101 ONC(=O)CCCCC(=O)N/N=C/CCC1CCCCC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 J15 compound treatment -0.05 -0.0289 -0.07 -0.056 -0.0471 -0.13 -0.29 -0.254862694300518 -0.525050960783292 -0.417 -0.7652 3215194 Ald1-H_001102 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(cc1)N(c2ccccc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 J16 compound treatment -0.333 -0.312 -0.73 -0.056 -0.0471 -0.13 -0.053 -0.0178626943005181 -0.0367995199548755 -0.5195 -0.6965 3215196 Ald1-H_001103 ONC(=O)CCCCC(=O)N/N=C/c1ccc(cc1)N(c2ccccc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 J17 compound treatment 0.148 0.169 0.4 -0.036 -0.0271 -0.07 0.1 0.135137305699482 0.278400777288785 0.3475 0.7074 3215198 Ald1-H_001104 COC(=O)CCCCCCC(=O)N/N=C/C[P+](c1ccccc1)(c2ccccc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 J18 compound treatment 0.286 0.307 0.72 0.273 0.282 0.77 -0.2 -0.164862694300518 -0.339639021228197 0.6683 0.6008 3215200 Ald1-H_001105 ONC(=O)CCCCC(=O)N/N=C/C[P+](c1ccccc1)(c2ccccc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 J19 compound treatment 0.381 0.402 0.95 0.111 0.12 0.33 0.179 0.214137305699482 0.441151257564924 0.9911 0.9055 3214825 Ald1-H_001106 COC(=O)CCCCCCC(=O)NN 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 J20 compound treatment 0.143 0.164 0.39 0.346 0.355 0.98 -0.256 -0.220862694300518 -0.4550064502847 0.5233 0.4577 3214824 Ald1-H_001107 NNC(=O)CCCCC(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 J21 mock treatment 0.0 0.0211 0.05 -0.038 -0.0291 -0.08 0.023 0.0581373056994819 0.119770562336093 0.0517 0.3398 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 J22 mock treatment -0.056 -0.0349 -0.08 -0.148 -0.139 -0.38 -0.196 -0.160862694300518 -0.331398490581304 -0.4593 -0.8964 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 J23 compound treatment 0.292 0.313 0.74 0.269 0.278 0.76 0.474 0.509137305699482 1.04889039277329 1.4718 0.9865 3214825 Ald1-H_001108 COC(=O)CCCCCCC(=O)NN 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 J24 compound treatment 0.0 0.0211 0.05 -0.029 -0.0201 -0.06 -0.05 -0.0148626943005181 -0.0306191219697057 -0.0208 -0.2593 3214824 Ald1-H_001109 NNC(=O)CCCCC(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 K01 compound treatment 0.048 0.0691 0.16 -0.053 -0.0441 -0.12 0.261 0.296137305699482 0.610082135826233 0.3762 0.5852 3215202 Ald1-H_001110 COc1cccc(OC)c1/C=N/NC(=O)CCCCC(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 K02 compound treatment 0.174 0.195 0.46 0.167 0.176 0.48 0.24 0.275137305699482 0.566819349930044 0.8714 0.9958 3215204 Ald1-H_001111 COC(=O)CCCCCCC(=O)N/N=C/c1c(OC)cccc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 K03 compound treatment -0.042 -0.0209 -0.05 0.04 0.0489 0.13 -0.098 -0.0628626943005181 -0.129505489732423 -0.0255 -0.132 3215206 Ald1-H_001112 COc1ccc(/C=N/NC(=O)CCCCC(=O)NO)cc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 K04 compound treatment 0.167 0.188 0.44 -0.029 -0.0201 -0.06 -0.212 -0.176862694300518 -0.364360613168876 0.0133 0.0231 3215208 Ald1-H_001113 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(OC)c(OC)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 K05 compound treatment 0.045 0.0661 0.16 -0.083 -0.0741 -0.2 0.455 0.490137305699482 1.00974787220055 0.5553 0.5331 3215210 Ald1-H_001114 COc1cc(O)cc(OC)c1/C=N/NC(=O)CCCCC(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 K06 compound treatment 0.0 0.0211 0.05 -0.226 -0.217 -0.6 0.238 0.273137305699482 0.562699084606597 0.0092 0.0112 3215212 Ald1-H_001115 COC(=O)CCCCCCC(=O)N/N=C/c1c(OC)cc(O)cc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 K07 mock treatment -0.13 -0.109 -0.26 0.061 0.0699 0.19 0.077 0.112137305699482 0.23101772606915 0.0965 0.2443 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 K08 mock treatment 0.125 0.146 0.34 -0.107 -0.0981 -0.27 -0.053 -0.0178626943005181 -0.0367995199548755 0.0217 0.0494 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 K09 compound treatment 0.118 0.139 0.33 0.36 0.369 1.01 0.263 0.298137305699482 0.614202401149679 1.1289 0.918 3215214 Ald1-H_001116 CC1(C)COC(CCC/C=N/NC(=O)CCCCC(=O)NO)OC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 K10 compound treatment 0.389 0.41 0.96 0.094 0.103 0.28 0.381 0.416137305699482 0.857298055233026 1.2153 0.9198 3215216 Ald1-H_001117 COC(=O)CCCCCCC(=O)N/N=C/CCCC1OCC(C)(C)CO1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 K11 compound treatment 0.0 0.0211 0.05 0.212 0.221 0.61 0.0 0.0351373056994819 0.072387511116458 0.421 0.6863 3215218 Ald1-H_001118 Cc1nnc(Sc2ccc(/C=N/NC(=O)CCCCC(=O)NO)o2)n1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 K12 compound treatment 0.235 0.256 0.6 -0.286 -0.277 -0.76 -0.088 -0.0528626943005181 -0.10890416311519 -0.1545 -0.1582 3215220 Ald1-H_001119 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(Sc2nnc(C)n2C)o1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 K13 compound treatment -0.143 -0.122 -0.29 0.053 0.0619 0.17 -0.273 -0.237862694300518 -0.490028705533996 -0.3502 -0.5908 3215222 Ald1-H_001120 ONC(=O)CCCCC(=O)N/N=C/c1cc(Br)cs1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 K14 compound treatment -0.045 -0.0239 -0.06 -0.034 -0.0251 -0.07 0.24 0.275137305699482 0.566819349930044 0.2551 0.4446 3215224 Ald1-H_001121 COC(=O)CCCCCCC(=O)N/N=C/c1cc(Br)cs1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 K15 mock treatment -0.083 -0.0619 -0.15 -0.01 -0.00106 0.0 0.194 0.229137305699482 0.472053247490773 0.1868 0.3782 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 K16 mock treatment 0.269 0.29 0.68 -0.118 -0.109 -0.3 0.359 0.394137305699482 0.811975136675114 0.6898 0.6258 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 K17 compound treatment -0.143 -0.122 -0.29 -0.3 -0.291 -0.8 -0.093 -0.0578626943005181 -0.119204826423807 -0.6961 -0.8114 3215226 Ald1-H_001122 CC(C)(C)OC(=O)NC/C=N/NC(=O)CCCCC(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 K18 compound treatment -0.241 -0.22 -0.52 0.152 0.161 0.44 -0.152 -0.116862694300518 -0.24075265346548 -0.1823 -0.2526 3215228 Ald1-H_001123 COC(=O)CCCCCCC(=O)N/N=C/CNC(=O)OC(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 K19 compound treatment 0.208 0.229 0.54 -0.036 -0.0271 -0.07 0.244 0.279137305699482 0.575059880576937 0.6003 0.7582 3215230 Ald1-H_001124 ONC(=O)CCCCC(=O)N/N=C/c1ccc-2c(Cc3ccccc32)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 K20 compound treatment 0.25 0.271 0.64 -0.129 -0.12 -0.33 0.0 0.0351373056994819 0.072387511116458 0.2196 0.3042 3215232 Ald1-H_001125 COC(=O)CCCCCCC(=O)N/N=C/c1ccc-2c(Cc3ccccc32)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 K21 compound treatment 0.063 0.0841 0.2 0.29 0.299 0.82 0.368 0.403137305699482 0.830516330630623 1.068 0.9014 3215234 Ald1-H_001126 ONC(=O)CCCCC(=O)N/N=C/c1ccc(F)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 K22 compound treatment 0.235 0.256 0.6 0.281 0.29 0.8 0.091 0.126137305699482 0.259859583333276 0.9579 0.9281 3215236 Ald1-H_001127 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(F)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 K23 mock treatment 0.0 0.0211 0.05 1.065 1.07 2.86 -0.048 -0.0128626943005181 -0.0264988566462592 1.6656 0.5819 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 K24 mock treatment 0.235 0.256 0.6 -0.141 -0.132 -0.36 -0.276 -0.240862694300518 -0.496209103519166 -0.1481 -0.1721 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 L01 compound treatment 0.375 0.396 0.93 0.792 0.801 2.2 0.37 0.405137305699482 0.83463659595407 2.2905 0.9048 3215238 Ald1-H_001128 COC(=O)CCCCCCC(=O)N/N=C/[C@@H](O)[C@H](O)[C@H](O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 L02 compound treatment 0.083 0.104 0.24 -0.217 -0.208 -0.57 0.0 0.0351373056994819 0.072387511116458 -0.1469 -0.2345 3215240 Ald1-H_001129 OC[C@@H](O)[C@@H](O)[C@H](O)/C=N/NC(=O)CCCCC(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 L03 compound treatment 0.25 0.271 0.64 0.026 0.0349 0.1 0.333 0.368137305699482 0.758411687470308 0.8615 0.8654 3215242 Ald1-H_001130 COC(=O)CCCCCCC(=O)N/N=C/C[C@H](O)[C@H](O)[C@@H](C)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 L04 compound treatment 0.167 0.188 0.44 -0.038 -0.0291 -0.08 0.157 0.192137305699482 0.395828339007012 0.4379 0.731 3215244 Ald1-H_001131 C[C@@H](O)[C@@H](O)[C@@H](O)C/C=N/NC(=O)CCCCC(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 L05 compound treatment 0.3 0.321 0.76 0.6 0.609 1.67 0.066 0.101137305699482 0.208356266790194 1.5225 0.824 3215246 Ald1-H_001132 COC(=O)CCCCCCC(=O)N/N=C/[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 L06 compound treatment -0.206 -0.185 -0.43 -0.029 -0.0201 -0.06 0.078 0.113137305699482 0.233077858730873 -0.1484 -0.2988 3215248 Ald1-H_001133 OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)/C=N/NC(=O)CCCCC(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 L07 mock treatment -0.256 -0.235 -0.55 -0.029 -0.0201 -0.06 0.061 0.0961373056994819 0.198055603481578 -0.2365 -0.4011 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 L08 mock treatment 0.12 0.141 0.33 0.125 0.134 0.37 0.0 0.0351373056994819 0.072387511116458 0.4459 0.8903 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 L09 compound treatment 0.158 0.179 0.42 0.061 0.0699 0.19 0.081 0.116137305699482 0.239258256716043 0.4924 0.9445 3215250 Ald1-H_001134 COC(=O)CCCCCCC(=O)N/N=C/[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 L10 compound treatment -0.174 -0.153 -0.36 -0.091 -0.0821 -0.23 -0.029 0.0061373056994819 0.0126436639264831 -0.3305 -0.7783 3215251 Ald1-H_001135 OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)/C=N/NC(=O)CCCCC(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 L11 compound treatment 0.381 0.402 0.95 0.227 0.236 0.65 0.667 0.702137305699482 1.44649599648588 1.7556 0.9511 3215252 Ald1-H_001136 COC(=O)CCCCCCC(=O)N/N=C/[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 L12 compound treatment -0.059 -0.0379 -0.09 -0.1 -0.0911 -0.25 -0.308 -0.272862694300518 -0.562133348694311 -0.5205 -0.8371 3215253 Ald1-H_001137 OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)/C=N/NC(=O)CCCCC(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 L13 compound treatment 0.24 0.261 0.61 0.56 0.569 1.56 0.4 0.435137305699482 0.896440575805768 1.7748 0.9322 3215254 Ald1-H_001138 COC(=O)CCCCCCC(=O)N/N=C/[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 L14 compound treatment -0.16 -0.139 -0.33 -0.107 -0.0981 -0.27 -0.086 -0.0508626943005181 -0.104783897791744 -0.4047 -0.9276 3215256 Ald1-H_001139 C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)/C=N/NC(=O)CCCCC(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 L15 mock treatment -0.192 -0.171 -0.4 -0.091 -0.0821 -0.23 0.42 0.455137305699482 0.937643229040233 0.1791 0.1714 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 L16 mock treatment -0.258 -0.237 -0.56 0.225 0.234 0.64 -0.175 -0.139862694300518 -0.288135704685115 -0.117 -0.1302 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 L17 compound treatment 0.0 0.0211 0.05 0.424 0.433 1.19 0.0 0.0351373056994819 0.072387511116458 0.7573 0.6349 3215258 Ald1-H_001140 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(Oc2ccccc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 L18 compound treatment -0.187 -0.166 -0.39 0.053 0.0619 0.17 0.16 0.195137305699482 0.402008736992182 0.1051 0.1794 3215260 Ald1-H_001141 ONC(=O)CCCCC(=O)N/N=C/c1ccc(Oc2ccccc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 L19 compound treatment 0.205 0.226 0.53 -0.327 -0.318 -0.87 -0.057 -0.0218626943005181 -0.0450400506017686 -0.2235 -0.2182 3215262 Ald1-H_001142 COC(=O)CCCCCCC(=O)N/N=C/c1cc[n+]([O-])cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 L20 compound treatment -0.091 -0.0699 -0.16 -0.344 -0.335 -0.92 -0.158 -0.122862694300518 -0.253113449435819 -0.7726 -0.7974 3215264 Ald1-H_001143 ONC(=O)CCCCC(=O)N/N=C/c1cc[n+]([O-])cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 L21 compound treatment -0.19 -0.169 -0.4 0.207 0.216 0.59 -0.132 -0.0968626943005181 -0.199550000231014 -0.002 -0.0027 3215266 Ald1-H_001144 COC(=O)CCCCCCC(=O)N/N=C/c1ccc2ccccc2n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 L22 compound treatment -0.04 -0.0189 -0.04 -0.219 -0.21 -0.58 -0.045 -0.0098626943005181 -0.0203184586610893 -0.3706 -0.6398 3215268 Ald1-H_001145 ONC(=O)CCCCC(=O)N/N=C/c1ccc2ccccc2n1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 L23 mock treatment 0.0 0.0211 0.05 -0.184 -0.175 -0.48 0.0 0.0351373056994819 0.072387511116458 -0.2072 -0.4238 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 L24 mock treatment 0.059 0.0801 0.19 -0.212 -0.203 -0.56 -0.033 0.0021373056994819 0.00440313327958996 -0.2108 -0.3579 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 M01 compound treatment -0.129 -0.108 -0.25 -0.176 -0.167 -0.46 -0.288 -0.252862694300518 -0.520930695459845 -0.7123 -0.9636 3215270 Ald1-H_001146 ONC(=O)CCCCC(=O)N/N=C/c1ccc(O)c(F)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 M02 compound treatment -0.205 -0.184 -0.43 0.0 0.00894 0.02 -0.262 -0.226862694300518 -0.46736724625504 -0.5054 -0.793 3215272 Ald1-H_001147 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(O)c(F)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 M03 compound treatment -0.472 -0.451 -1.06 0.25 0.259 0.71 -0.121 -0.0858626943005181 -0.176888540952058 -0.3037 -0.2356 3215274 Ald1-H_001148 ONC(=O)CCCCC(=O)N/N=C/c1ccc(F)c(Oc2ccccc2)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 M04 compound treatment 0.06 0.0811 0.19 0.238 0.247 0.68 -0.176 -0.140862694300518 -0.290195837346838 0.3344 0.4387 3215276 Ald1-H_001149 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(F)c(Oc2ccccc2)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 M05 compound treatment 0.25 0.271 0.64 -0.206 -0.197 -0.54 -0.319 -0.283862694300518 -0.584794807973267 -0.282 -0.2763 3215278 Ald1-H_001150 ONC(=O)CCCCC(=O)N/N=C/c1cc(F)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 M06 compound treatment 0.316 0.337 0.79 0.0 0.00894 0.02 0.652 0.687137305699482 1.41559400656003 1.2894 0.7945 3215280 Ald1-H_001151 COC(=O)CCCCCCC(=O)N/N=C/c1cc(F)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 M07 compound treatment -0.348 -0.327 -0.77 1.37 1.38 3.22 -0.083 -0.0478626943005181 -0.0986034998065738 1.3586 0.4101 3215282 Ald1-H_001152 ONC(=O)CCCCC(=O)N/N=C/c1coc2ccccc2c1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 M08 compound treatment 0.037 0.0581 0.14 0.038 0.0469 0.13 0.069 0.104137305699482 0.214536664775364 0.2773 0.9721 3215284 Ald1-H_001153 COC(=O)CCCCCCC(=O)N/N=C/c1coc2ccccc2c1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 M09 mock treatment -0.15 -0.129 -0.3 -0.074 -0.0651 -0.18 -0.065 -0.0298626943005181 -0.0615211118955548 -0.3138 -0.8782 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 M10 mock treatment 0.067 0.0881 0.21 -0.16 -0.151 -0.42 -0.185 -0.149862694300518 -0.308737031302348 -0.2982 -0.5351 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 M11 compound treatment 0.0 0.0211 0.05 0.045 0.0539 0.15 0.19 0.225137305699482 0.46381271684388 0.382 0.7806 3215286 Ald1-H_001154 CC(C)(C)OC(=O)Nc1ccc(/C=N/NC(=O)CCCCC(=O)NO)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 M12 compound treatment -0.31 -0.289 -0.68 0.15 0.159 0.44 -0.105 -0.0698626943005181 -0.143926418364486 -0.2233 -0.2721 3215288 Ald1-H_001155 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(NC(=O)OC(C)(C)C)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 M13 mock treatment 0.038 0.0591 0.14 0.0 0.00894 0.02 0.12 0.155137305699482 0.319603430523251 0.279 0.7985 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 M14 mock treatment -0.034 -0.0129 -0.03 0.0 0.00894 0.02 0.0 0.0351373056994819 0.072387511116458 0.0385 0.468 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 M15 compound treatment 0.52 0.541 1.27 0.0 0.00894 0.02 -0.032 0.0031373056994819 0.00646326594131324 0.7529 0.5913 3215290 Ald1-H_001156 ONC(=O)CCCCC(=O)N/N=C/c1cccc(c1)B(O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 M16 compound treatment 0.016 0.0371 0.09 0.158 0.167 0.46 -0.107 -0.0718626943005181 -0.148046683687932 0.2298 0.4691 3215292 Ald1-H_001157 COC(=O)CCCCCCC(=O)N/N=C/c1cccc(c1)B(O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 M17 compound treatment -0.263 -0.242 -0.57 -0.1 -0.0911 -0.25 0.106 0.141137305699482 0.290761573259125 -0.3051 -0.4446 3215294 Ald1-H_001158 ONC(=O)CCCCC(=O)N/N=C/c1ccco1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 M18 compound treatment -0.267 -0.246 -0.58 -0.105 -0.0961 -0.26 -0.425 -0.389862694300518 -0.803168870115934 -0.9501 -0.9275 3215296 Ald1-H_001159 COC(=O)CCCCCCC(=O)N/N=C/c1ccco1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 M19 compound treatment 0.065 0.0861 0.2 -0.143 -0.134 -0.37 0.0 0.0351373056994819 0.072387511116458 -0.0539 -0.1264 3215298 Ald1-H_001160 ONC(=O)CCCCC(=O)N/N=C/c1ccoc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 M20 compound treatment -0.25 -0.229 -0.54 -0.25 -0.241 -0.66 -0.269 -0.233862694300518 -0.481788174887103 -0.9714 -0.9911 3215300 Ald1-H_001161 COC(=O)CCCCCCC(=O)N/N=C/c1ccoc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 M21 compound treatment -0.062 -0.0409 -0.1 -0.13 -0.121 -0.33 -0.206 -0.170862694300518 -0.351999817198537 -0.4508 -0.913 3215302 Ald1-H_001162 ONC(=O)CCCCC(=O)N/N=C/c1cccc(O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 M22 compound treatment 0.071 0.0921 0.22 0.227 0.236 0.65 0.042 0.0771373056994819 0.158913082908836 0.5912 0.8424 3215304 Ald1-H_001163 COC(=O)CCCCCCC(=O)N/N=C/c1cccc(O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 M23 compound treatment -0.267 -0.246 -0.58 0.048 0.0569 0.16 0.0 0.0351373056994819 0.072387511116458 -0.2018 -0.3344 3215306 Ald1-H_001164 ONC(=O)CCCCC(=O)N/N=C/c1ccc(O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 M24 compound treatment -0.2 -0.179 -0.42 0.091 0.0999 0.27 -0.056 -0.0208626943005181 -0.0429799179400454 -0.1092 -0.2166 3215308 Ald1-H_001165 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 N01 compound treatment 0.0 0.0211 0.05 0.118 0.127 0.35 -0.026 0.0091373056994819 0.0188240619116529 0.2409 0.6829 3215310 Ald1-H_001166 COC(=O)CCCCCCC(=O)N/N=C/c1ccccc1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 N02 compound treatment -0.205 -0.184 -0.43 0.063 0.0719 0.2 0.069 0.104137305699482 0.214536664775364 -0.0118 -0.0225 3215312 Ald1-H_001167 Cc1ccccc1/C=N/NC(=O)CCCCC(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 N03 compound treatment 0.25 0.271 0.64 0.111 0.12 0.33 -0.19 -0.154862694300518 -0.319037694610964 0.3743 0.4765 3215314 Ald1-H_001168 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(O)c(OC)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 N04 compound treatment -0.217 -0.196 -0.46 -0.053 -0.0441 -0.12 -0.136 -0.100862694300518 -0.207790530877907 -0.4559 -0.8771 3215316 Ald1-H_001169 COc1cc(/C=N/NC(=O)CCCCC(=O)NO)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 N05 compound treatment 0.091 0.112 0.26 0.0 0.00894 0.02 -0.238 -0.202862694300518 -0.417924062373681 -0.0748 -0.1512 3215318 Ald1-H_001170 COC(=O)CCCCCCC(=O)N/N=C/[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 N06 compound treatment 0.059 0.0801 0.19 0.111 0.12 0.33 0.667 0.702137305699482 1.44649599648588 1.1342 0.7584 3215320 Ald1-H_001171 ONC(=O)CCCCC(=O)N/N=C/[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 N07 compound treatment 0.667 0.688 1.62 0.28 0.289 0.79 0.241 0.276137305699482 0.568879482591767 1.7214 0.9105 3215322 Ald1-H_001172 COC(=O)CCCCCCC(=O)N/N=C/[C@H](O)[C@@H](O)[C@H](O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 N08 compound treatment 0.071 0.0921 0.22 0.136 0.145 0.4 0.271 0.306137305699482 0.630683462443466 0.7192 0.9259 3215323 Ald1-H_001173 OC[C@@H](O)[C@H](O)[C@@H](O)/C=N/NC(=O)CCCCC(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 N09 mock treatment -0.2 -0.179 -0.42 -0.136 -0.127 -0.35 -0.195 -0.159862694300518 -0.32933835791958 -0.6347 -0.9943 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 N10 mock treatment 0.19 0.211 0.5 0.25 0.259 0.71 0.059 0.0941373056994819 0.193935338158131 0.8095 0.9105 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 N11 compound treatment 0.0 0.0211 0.05 0.382 0.391 1.07 -0.105 -0.0698626943005181 -0.143926418364486 0.5658 0.5215 3215324 Ald1-H_001174 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(OC)c(O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 N12 compound treatment 0.0 0.0211 0.05 0.031 0.0399 0.11 0.0 0.0351373056994819 0.072387511116458 0.1338 0.9523 3215326 Ald1-H_001175 COc1ccc(/C=N/NC(=O)CCCCC(=O)NO)cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 N13 mock treatment -0.1 -0.0789 -0.19 -0.125 -0.116 -0.32 0.023 0.0581373056994819 0.119770562336093 -0.2221 -0.5726 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 N14 mock treatment -0.026 -0.00488 -0.01 -0.062 -0.0531 -0.15 -0.231 -0.195862694300518 -0.403503133741618 -0.3238 -0.7544 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 N15 compound treatment 0.25 0.271 0.64 0.211 0.22 0.6 -0.111 -0.0758626943005181 -0.156287214334825 0.6269 0.7025 3215328 Ald1-H_001176 CCOc1cccc(/C=N/NC(=O)CCCCCCC(=O)OC)c1OCC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 N16 compound treatment 1.0 1.02 2.4 0.19 0.199 0.55 0.25 0.285137305699482 0.587420676547277 2.0416 0.8061 3215330 Ald1-H_001177 CCOc1cccc(/C=N/NC(=O)CCCCC(=O)NO)c1OCC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 N17 compound treatment 0.048 0.0691 0.16 -0.107 -0.0981 -0.27 0.05 0.0851373056994819 0.175394144202622 0.0396 0.1099 3215332 Ald1-H_001178 COC(=O)CCCCCCC(=O)N/N=C/c1cc(I)cc(I)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 N18 compound treatment -0.143 -0.122 -0.29 0.154 0.163 0.45 -0.24 -0.204862694300518 -0.422044327697128 -0.1507 -0.222 3215334 Ald1-H_001179 ONC(=O)CCCCC(=O)N/N=C/c1cc(I)cc(I)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 N19 compound treatment -0.043 -0.0219 -0.05 0.0 0.00894 0.02 0.071 0.106137305699482 0.21865693009881 0.1107 0.4899 3215336 Ald1-H_001180 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(cc1)N(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 N20 compound treatment -0.231 -0.21 -0.49 -0.12 -0.111 -0.31 -0.37 -0.334862694300518 -0.689861573721153 -0.8595 -0.9534 3215338 Ald1-H_001181 CN(C)c1ccc(/C=N/NC(=O)CCCCC(=O)NO)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 N21 compound treatment 0.067 0.0881 0.21 0.0 0.00894 0.02 -0.105 -0.0698626943005181 -0.143926418364486 0.0508 0.2002 3215340 Ald1-H_001182 CCn1c2ccccc2c3cc(/C=N/NC(=O)CCCCCCC(=O)OC)ccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 N22 compound treatment -0.048 -0.0269 -0.06 0.0 0.00894 0.02 -0.105 -0.0698626943005181 -0.143926418364486 -0.1054 -0.6625 3215342 Ald1-H_001183 CCn1c2ccccc2c3cc(/C=N/NC(=O)CCCCC(=O)NO)ccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 N23 compound treatment -0.08 -0.0589 -0.14 0.071 0.0799 0.22 0.25 0.285137305699482 0.587420676547277 0.386 0.601 3215344 Ald1-H_001184 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(c(F)c1)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 N24 compound treatment 0.273 0.294 0.69 0.065 0.0739 0.2 0.0 0.0351373056994819 0.072387511116458 0.5586 0.7707 3215346 Ald1-H_001185 ONC(=O)CCCCC(=O)N/N=C/c1ccc(c(F)c1)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 O01 compound treatment -0.19 -0.169 -0.4 0.167 0.176 0.48 -0.345 -0.309862694300518 -0.638358257178072 -0.3188 -0.3567 3215348 Ald1-H_001186 OCCOc1ccccc1/C=N/NC(=O)CCCCC(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 O02 compound treatment -0.048 -0.0269 -0.06 -0.179 -0.17 -0.47 0.103 0.138137305699482 0.284581175273955 -0.142 -0.2578 3215350 Ald1-H_001187 COC(=O)CCCCCCC(=O)N/N=C/c1ccccc1OCCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 O03 compound treatment -0.24 -0.219 -0.51 0.0 0.00894 0.02 -0.342 -0.306862694300518 -0.632177859192902 -0.6481 -0.7945 3215352 Ald1-H_001188 OCCOc1cccc(/C=N/NC(=O)CCCCC(=O)NO)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 O04 compound treatment -0.069 -0.0479 -0.11 -0.094 -0.0851 -0.23 0.458 0.493137305699482 1.01592827018572 0.3866 0.3687 3215354 Ald1-H_001189 COC(=O)CCCCCCC(=O)N/N=C/c1cccc(OCCO)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 O05 compound treatment 0.0 0.0211 0.05 0.119 0.128 0.35 0.475 0.510137305699482 1.05095052543501 0.8384 0.7558 3215356 Ald1-H_001190 OCCOc1ccc(/C=N/NC(=O)CCCCC(=O)NO)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 O06 compound treatment 0.038 0.0591 0.14 -0.344 -0.335 -0.92 -0.121 -0.0858626943005181 -0.176888540952058 -0.5534 -0.5839 3215358 Ald1-H_001191 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(OCCO)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 O07 compound treatment -0.304 -0.283 -0.67 -0.074 -0.0651 -0.18 0.125 0.160137305699482 0.329904093831867 -0.2969 -0.3887 3215360 Ald1-H_001192 COc1ccc(/C=N/NC(=O)CCCCC(=O)NO)c(O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 O08 compound treatment 0.133 0.154 0.36 -0.122 -0.113 -0.31 0.727 0.762137305699482 1.57010395618928 0.9365 0.5706 3215362 Ald1-H_001193 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(OC)cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 O09 compound treatment -0.176 -0.155 -0.36 1.074 1.08 2.87 -0.15 -0.114862694300518 -0.236632388142033 1.3122 0.4515 3215364 Ald1-H_001194 COc1ccc(O)c(/C=N/NC(=O)CCCCC(=O)NO)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 O10 compound treatment -0.176 -0.155 -0.36 -0.161 -0.152 -0.42 0.0 0.0351373056994819 0.072387511116458 -0.4098 -0.733 3215366 Ald1-H_001195 COC(=O)CCCCCCC(=O)N/N=C/c1cc(OC)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 O11 mock treatment 0.0 0.0211 0.05 -0.138 -0.129 -0.35 1.429 1.46413730569948 2.50447678471272 1.2699 0.5019 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 O12 mock treatment -0.083 -0.0619 -0.15 0.394 0.403 1.11 -0.111 -0.0758626943005181 -0.156287214334825 0.465 0.4123 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 O13 compound treatment 0.1 0.121 0.28 -0.158 -0.149 -0.41 -0.344 -0.308862694300518 -0.636298124516348 -0.4393 -0.5433 3215368 Ald1-H_001196 COc1cc(/C=C/C=N/NC(=O)CCCCC(=O)NO)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 O14 compound treatment 0.115 0.136 0.32 -0.185 -0.176 -0.48 -0.226 -0.190862694300518 -0.393202470433002 -0.3214 -0.4587 3215370 Ald1-H_001197 COC(=O)CCCCCCC(=O)N/N=C/C=C/c1ccc(O)c(OC)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 O15 compound treatment -0.174 -0.153 -0.36 -0.027 -0.0181 -0.05 -0.528 -0.492862694300518 -1.01536253427343 -0.8225 -0.7628 3215372 Ald1-H_001198 Cc1ccc(O)c(/C=N/NC(=O)CCCCC(=O)NO)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 O16 compound treatment -0.154 -0.133 -0.31 0.139 0.148 0.41 -0.116 -0.0808626943005181 -0.166587877643442 -0.042 -0.0778 3215374 Ald1-H_001199 COC(=O)CCCCCCC(=O)N/N=C/c1cc(C)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 O17 compound treatment -0.158 -0.137 -0.32 -0.293 -0.284 -0.78 0.409 0.444137305699482 0.914981769761277 -0.1083 -0.087 3215376 Ald1-H_001200 OCc1ccc(/C=N/NC(=O)CCCCC(=O)NO)o1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 O18 compound treatment -0.423 -0.402 -0.95 -0.133 -0.124 -0.34 0.0 0.0351373056994819 0.072387511116458 -0.7008 -0.6956 3215378 Ald1-H_001201 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(CO)o1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 O19 compound treatment -0.375 -0.354 -0.83 0.2 0.209 0.57 0.111 0.146137305699482 0.301062236567742 0.0246 0.0234 3215380 Ald1-H_001202 ONC(=O)CCCCC(=O)N/N=C/c1ccc2ccccc2c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 O20 compound treatment 0.056 0.0771 0.18 0.104 0.113 0.31 -0.13 -0.0948626943005181 -0.195429734907568 0.1711 0.4181 3215382 Ald1-H_001203 COC(=O)CCCCCCC(=O)N/N=C/c1ccc2ccccc2c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 O21 compound treatment -0.187 -0.166 -0.39 -0.057 -0.0481 -0.13 0.2 0.235137305699482 0.484414043461113 -0.0219 -0.0344 3215384 Ald1-H_001204 ONC(=O)CCCCC(=O)N/N=C/c1ccc(o1)c2cccc(Cl)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 O22 compound treatment 0.133 0.154 0.36 -0.062 -0.0531 -0.15 -0.238 -0.202862694300518 -0.417924062373681 -0.1161 -0.203 3215386 Ald1-H_001205 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(o1)c2cccc(Cl)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 O23 compound treatment -0.25 -0.229 -0.54 -0.138 -0.129 -0.35 0.143 0.178137305699482 0.366986481742886 -0.3037 -0.4094 3215388 Ald1-H_001206 ONC(=O)CCCCC(=O)N/N=C/c1cc(Br)c(O)c(Br)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 O24 compound treatment 0.118 0.139 0.33 -0.033 -0.0241 -0.07 0.364 0.399137305699482 0.82227579998373 0.6255 0.7048 3215390 Ald1-H_001207 COC(=O)CCCCCCC(=O)N/N=C/c1cc(Br)c(O)c(Br)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 P01 compound treatment 0.083 0.104 0.24 0.083 0.0919 0.25 0.081 0.116137305699482 0.239258256716043 0.4254 0.9998 3215392 Ald1-H_001208 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(o1)S(=O)(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 P02 compound treatment 0.038 0.0591 0.14 -0.214 -0.205 -0.56 -0.121 -0.0858626943005181 -0.176888540952058 -0.3471 -0.5722 3215394 Ald1-H_001209 ONC(=O)CCCCC(=O)N/N=C/c1ccc(o1)S(=O)(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 P03 compound treatment 0.167 0.188 0.44 -0.161 -0.152 -0.42 -0.103 -0.0678626943005181 -0.139806153041039 -0.0664 -0.1064 3215396 Ald1-H_001210 COC(=O)CCCCCCC(=O)N/N=C/c1cn(C)c2ccccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 P04 compound treatment 0.031 0.0521 0.12 -0.029 -0.0201 -0.06 -0.265 -0.229862694300518 -0.47354764424021 -0.2344 -0.4762 3215398 Ald1-H_001211 Cn1cc(/C=N/NC(=O)CCCCC(=O)NO)c2ccccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 P05 compound treatment -0.133 -0.112 -0.26 0.242 0.251 0.69 -0.261 -0.225862694300518 -0.465307113593317 -0.0225 -0.0258 3215400 Ald1-H_001212 COC(=O)CCCCCCC(=O)N/N=C/c1cn(Cc2ccccc2)c3ccccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 P06 compound treatment 0.0 0.0211 0.05 0.054 0.0629 0.17 -0.173 -0.137862694300518 -0.284015439361668 -0.0354 -0.1054 3215402 Ald1-H_001213 ONC(=O)CCCCC(=O)N/N=C/c1cn(Cc2ccccc2)c3ccccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 P07 compound treatment -0.143 -0.122 -0.29 0.0 0.00894 0.02 0.323 0.358137305699482 0.737810360853076 0.2746 0.3468 3215404 Ald1-H_001214 COC(=O)CCCCCCC(=O)N/N=C/C1=CCCCC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 P08 compound treatment -0.227 -0.206 -0.48 -0.143 -0.134 -0.37 -0.121 -0.0858626943005181 -0.176888540952058 -0.5944 -0.9381 3215406 Ald1-H_001215 ONC(=O)CCCCC(=O)N/N=C/C1=CCCCC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 P09 compound treatment 0.211 0.232 0.55 0.355 0.364 1.0 -0.033 0.0021373056994819 0.00440313327958996 0.8952 0.7856 3215408 Ald1-H_001216 COC(=O)CCCCCCC(=O)N/N=C/[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 P10 compound treatment -0.192 -0.171 -0.4 -0.133 -0.124 -0.34 0.095 0.130137305699482 0.268100113980169 -0.2741 -0.4635 3215409 Ald1-H_001217 OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)/C=N/NC(=O)CCCCC(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 P11 mock treatment 0.0 0.0211 0.05 0.195 0.204 0.56 -0.081 -0.0458626943005181 -0.0944832344831272 0.2977 0.5218 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 P12 mock treatment 0.0 0.0211 0.05 -0.233 -0.224 -0.62 0.4 0.435137305699482 0.896440575805768 0.1908 0.1753 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 P13 compound treatment 0.174 0.195 0.46 0.696 0.705 1.94 0.333 0.368137305699482 0.758411687470308 1.8212 0.8549 3215410 Ald1-H_001218 COC(=O)CCCCCCC(=O)N/N=C/[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 P14 compound treatment 0.136 0.157 0.37 0.222 0.231 0.63 -0.033 0.0021373056994819 0.00440313327958996 0.5823 0.7929 3215412 Ald1-H_001219 OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)/C=N/NC(=O)CCCCC(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 P15 compound treatment -0.042 -0.0209 -0.05 0.545 0.554 1.52 -0.244 -0.208862694300518 -0.430284858344021 0.602 0.3804 3215414 Ald1-H_001220 COC(=O)CCCCCCC(=O)N/N=C/[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 P16 compound treatment -0.115 -0.0939 -0.22 -0.241 -0.232 -0.64 0.097 0.132137305699482 0.272220379303616 -0.3385 -0.4652 3215416 Ald1-H_001221 OC[C@H]1O[C@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)/C=N/NC(=O)CCCCC(=O)NO)[C@H](O)[C@@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 P17 compound treatment 0.115 0.136 0.32 -0.194 -0.185 -0.51 -0.179 -0.143862694300518 -0.296376235332008 -0.2798 -0.4176 3215418 Ald1-H_001222 COC(=O)CCCCCCC(=O)N/N=C(\C)/C[P+](c1ccccc1)(c2ccccc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 P18 compound treatment -0.192 -0.171 -0.4 -0.229 -0.22 -0.6 -0.321 -0.285862694300518 -0.588915073296713 -0.9212 -0.9854 3215420 Ald1-H_001223 C/C(=N\NC(=O)CCCCC(=O)NO)/C[P+](c1ccccc1)(c2ccccc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 P19 compound treatment 0.4 0.421 0.99 -0.025 -0.0161 -0.04 0.784 0.819137305699482 1.68753151790751 1.5208 0.777 3215422 Ald1-H_001224 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(OCCCN(C)C)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 P20 compound treatment 0.6 0.621 1.46 0.556 0.565 1.55 0.27 0.305137305699482 0.628623329781742 2.1028 0.9461 3215424 Ald1-H_001225 CN(C)CCCOc1ccc(/C=N/NC(=O)CCCCC(=O)NO)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 P21 compound treatment 0.211 0.232 0.55 0.214 0.223 0.61 -0.158 -0.122862694300518 -0.253113449435819 0.5228 0.6088 3215426 Ald1-H_001226 CCOc1cc(/C=N/NC(=O)CCCCCCC(=O)OC)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 P22 compound treatment -0.095 -0.0739 -0.17 0.071 0.0799 0.22 -0.356 -0.320862694300518 -0.661019716457028 -0.3552 -0.4947 3215428 Ald1-H_001227 CCOc1cc(/C=N/NC(=O)CCCCC(=O)NO)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 P23 compound treatment 0.143 0.164 0.39 -0.119 -0.11 -0.3 0.333 0.368137305699482 0.758411687470308 0.4862 0.5383 3215430 Ald1-H_001228 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(cc1)N(C)CCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2134 P24 compound treatment 0.0 0.0211 0.05 0.138 0.147 0.4 -0.148 -0.112862694300518 -0.232512122818587 0.1276 0.2722 3215432 Ald1-H_001229 CN(CCO)c1ccc(/C=N/NC(=O)CCCCC(=O)NO)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 A01 compound treatment 0.607 0.628 1.48 0.059 0.0679 0.19 -0.133 -0.0978626943005181 -0.201610132892737 0.8445 0.5619 3561840 PK04_181001 CC(C)(C)N(CC=C)C(=O)C1N(Cc2ccccc2)C(=O)C3C(C4OC13C=C4)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 A02 compound treatment 0.304 0.325 0.76 -0.187 -0.178 -0.49 -0.176 -0.140862694300518 -0.290195837346838 -0.0084 -0.0089 3561841 PK04_181002 COc1ccc(CN2[C@@H]3C(=O)N(Cc4ccccc4)CC=C[C@]53O[C@@H]6/C=C/CCC(=O)N(C)[C@H](C)[C@H](OC(=O)[C@@H]6[C@H]5C2=O)c7ccccc7)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 A03 compound treatment -0.185 -0.164 -0.39 -0.125 -0.116 -0.32 -0.139 -0.103862694300518 -0.213970928863077 -0.5302 -0.9744 3561843 PK04_181003 OC1CCC(CC1)N2C(C(=O)N(CC=C)c3ccccc3)C4(OC5C=C4)C(C5C(=O)OCC=C)C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 A04 compound treatment 0.188 0.209 0.49 0.167 0.176 0.48 -0.22 -0.184862694300518 -0.380841674462662 0.3433 0.4357 2065615 PK04_181004 COc1ccc(CN2[C@H]3C(=O)N(Cc4ccccc4)C/C=C/CCC(=O)N(C)[C@H](C)[C@H](OC(=O)[C@@H]5[C@H]6O[C@]3(C=C6)[C@H]5C2=O)c7ccccc7)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 A05 compound treatment -0.01 0.0111 0.03 -0.217 -0.208 -0.57 0.085 0.120137305699482 0.247498787362936 -0.1721 -0.276 3561844 PK04_181005 O=C(Cc1ccccc1)N(Cc2ccccc2)C(C(=O)NCc3ccccc3)c4ccco4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 A06 compound treatment -0.062 -0.0409 -0.1 0.364 0.373 1.02 -0.417 -0.381862694300518 -0.786687808822148 0.0819 0.0632 3561845 PK04_181006 CCCCCN1CC=C[C@@]23O[C@@H]4/C=C/CCC(=O)N(C)[C@H](C)[C@H](OC(=O)[C@@H]4[C@H]3C(=O)N([C@@H]2C1=O)c5ccccc5Cl)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 A07 compound treatment 0.0 0.0211 0.05 -0.167 -0.158 -0.43 0.929 0.964137305699482 1.98625075385738 0.9247 0.4547 3561847 PK04_181007 Cc1cccc2OC(CC(=O)c12)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 A08 compound treatment 0.667 0.688 1.62 0.391 0.4 1.1 -0.211 -0.175862694300518 -0.362300480507153 1.3599 0.6834 3561848 PK04_181008 CCCCCN1C/C=C/CCC(=O)N(C)[C@H](C)[C@H](OC(=O)[C@@H]2[C@H]3O[C@]4(C=C3)[C@H]2C(=O)N([C@H]4C1=O)c5ccccc5Cl)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 A09 compound treatment -0.118 -0.0969 -0.23 0.043 0.0519 0.14 -0.096 -0.0608626943005181 -0.125385224408976 -0.1216 -0.4097 3561850 PK04_181009 O=C(Cc1ccccc1)N(Cc2ccccc2)C(C(=O)NCc3ccccc3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 A10 compound treatment -0.067 -0.0459 -0.11 -0.217 -0.208 -0.57 0.419 0.454137305699482 0.93558309637851 0.1478 0.1341 3561851 PK04_181010 CCOC(=O)[C@H]1C2OC3(C=C2)[C@H](N(C(=O)[C@H]13)C(C)(C)C)C(=O)N(CC=C)Cc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 A11 compound treatment -0.07 -0.0489 -0.11 -0.174 -0.165 -0.45 -0.258 -0.222862694300518 -0.459126715608147 -0.5933 -0.9051 3561853 PK04_181011 Brc1ccc(CN(C(C(=O)NCc2ccccc2)c3ccco3)C(=O)Cc4ccccc4)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 A12 compound treatment 0.375 0.396 0.93 0.083 0.0919 0.25 0.0 0.0351373056994819 0.072387511116458 0.7257 0.7495 3561854 PK04_181012 CCOC(=O)[C@H]1C2OC3(C=C2)[C@H](N(C(=O)[C@H]13)C(C)(C)C)C(=O)NCc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 A13 mock treatment -0.077 -0.0559 -0.13 0.059 0.0679 0.19 -0.097 -0.0618626943005181 -0.1274453570707 -0.0417 -0.1594 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 A14 mock treatment -0.185 -0.164 -0.39 0.125 0.134 0.37 0.179 0.214137305699482 0.441151257564924 0.2446 0.3535 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 A15 compound treatment -0.037 -0.0159 -0.04 0.059 0.0679 0.19 -0.179 -0.143862694300518 -0.296376235332008 -0.0849 -0.241 3561850 PK04_181013 O=C(Cc1ccccc1)N(Cc2ccccc2)C(C(=O)NCc3ccccc3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 A16 compound treatment -0.302 -0.281 -0.66 0.0 0.00894 0.02 -0.175 -0.139862694300518 -0.288135704685115 -0.5337 -0.7399 3561856 PK04_181014 C[C@H](C(OC(=O)[C@@H]1[C@H]2O[C@@]3(C=C2)[C@H](CN(CC=C)Cc4ccccc4)N(C(=O)[C@@H]13)C(C)(C)C)c5ccccc5)N(C)C(=O)CCC=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 A17 compound treatment -0.044 -0.0229 -0.05 0.0 0.00894 0.02 -0.233 -0.197862694300518 -0.407623399065065 -0.2522 -0.6124 3561858 PK04_181015 COc1ccc(CNC(=O)OCC2c3ccccc3-c4ccccc24)cc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 A18 compound treatment 0.118 0.139 0.33 0.1 0.109 0.3 0.135 0.170137305699482 0.3505054204491 0.5641 0.9979 3561856 PK04_181016 C[C@H](C(OC(=O)[C@@H]1[C@H]2O[C@@]3(C=C2)[C@H](CN(CC=C)Cc4ccccc4)N(C(=O)[C@@H]13)C(C)(C)C)c5ccccc5)N(C)C(=O)CCC=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 A19 compound treatment -0.258 -0.237 -0.56 0.12 0.129 0.35 -0.167 -0.131862694300518 -0.271654643391329 -0.274 -0.3837 3561859 PK04_181017 CCOC(=O)C1C2OC3(C=C2)C(N(Cc4cc(OC)cc(OC)c4)C(=O)C13)C(=O)NCc5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 A20 compound treatment 0.625 0.646 1.52 -0.042 -0.0331 -0.09 1.968 2.00313730569948 2.83096647257914 2.4596 0.7652 3561860 PK04_181018 COc1ccc(CN2[C@H](C(=O)N(CC=C)Cc3ccccc3)C4(OC5C=C4)[C@@H]([C@H]5C(=O)O)C2=O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 A21 compound treatment 0.0 0.0211 0.05 0.043 0.0519 0.14 -0.225 -0.189862694300518 -0.391142337771279 -0.1147 -0.2736 3561861 PK04_181019 CCOC(=O)C1C2OC3(C=C2)C(N(Cc4ccccc4)C(=O)C13)C(=O)NCc5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 A22 compound treatment 0.643 0.664 1.56 0.217 0.226 0.62 -0.097 -0.0618626943005181 -0.1274453570707 1.1869 0.704 3561862 PK04_181020 COc1cc(CN2[C@H](C(=O)N(CC=C)Cc3ccccc3)C4(OC5C=C4)[C@@H]([C@H]5C(=O)O)C2=O)ccc1O[SiH](C(C)C)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 A23 compound treatment -0.155 -0.134 -0.31 0.148 0.157 0.43 -0.149 -0.113862694300518 -0.23457225548031 -0.0683 -0.1171 3561864 PK04_181021 O=C(Cc1ccccc1)OC(C(=O)NCc2ccccc2)c3ccco3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 A24 compound treatment 0.2 0.221 0.52 -0.167 -0.158 -0.43 -0.15 -0.114862694300518 -0.236632388142033 -0.087 -0.1213 3561865 PK04_181022 COc1cc(CN2[C@H]3C(=O)N(Cc4ccccc4)C/C=C/CCC(=O)N(C)[C@H](C)[C@H](OC(=O)[C@@H]5[C@H]6O[C@]3(C=C6)[C@H]5C2=O)c7ccccc7)ccc1O[SiH](C(C)C)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 B01 compound treatment -0.111 -0.0899 -0.21 -0.312 -0.303 -0.83 -0.396 -0.360862694300518 -0.743425022925959 -1.0321 -0.9084 3561867 PK04_181023 OC(CC=C)c1cccc(c1)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 B02 compound treatment -0.25 -0.229 -0.54 -0.125 -0.116 -0.32 0.08 0.115137305699482 0.23719812405432 -0.358 -0.535 1008566 PK04_181024 Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 B03 compound treatment -0.042 -0.0209 -0.05 -0.167 -0.158 -0.43 -0.158 -0.122862694300518 -0.253113449435819 -0.4252 -0.8419 3561868 PK04_181025 CC(C)(C)OC(=O)OC(CC=C)c1ccc(cc1)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 B04 compound treatment 0.222 0.243 0.57 -0.056 -0.0471 -0.13 0.3 0.335137305699482 0.69042730963344 0.6542 0.7222 3561869 PK04_181026 CC(C)CC1CC(=O)C(=C(Cl)N1C(=O)OC(C)(C)C)[Se]c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 B05 compound treatment 0.111 0.132 0.31 0.226 0.235 0.65 0.087 0.122137305699482 0.251619052686383 0.6974 0.9184 3561870 PK04_181027 OC(CC1CO1)c2ccc(cc2)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 B06 compound treatment 0.25 0.271 0.64 0.0 0.00894 0.02 -0.314 -0.278862694300518 -0.57449414466465 0.0507 0.0591 3561871 PK04_181028 CC(C)CC1CC(=O)C(=C(Cl)N1C(=O)OC(C)(C)C)Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 B07 compound treatment 0.353 0.374 0.88 -0.154 -0.145 -0.4 0.0 0.0351373056994819 0.072387511116458 0.3198 0.3301 3561872 PK04_181029 OC(CSc1nc(c(o1)c2ccccc2)c3ccccc3)CC(O)c4ccc(cc4)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 B08 compound treatment -0.357 -0.336 -0.79 0.0 0.00894 0.02 -0.18 -0.144862694300518 -0.298436367993731 -0.6143 -0.727 3561873 PK04_181030 CC(C)CC1CC(=O)C=C(Cl)N1C(=O)OC(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 B09 compound treatment 0.286 0.307 0.72 0.0 0.00894 0.02 -0.256 -0.220862694300518 -0.4550064502847 0.1686 0.1974 3561874 PK04_181031 COC(=O)CCCCCCC(=O)Nc1ccc(cc1)C2OC(CSc3nc(c(o3)c4ccccc4)c5ccccc5)CC(O2)c6ccc(cc6)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 B10 compound treatment -0.1 -0.0789 -0.19 0.031 0.0399 0.11 -0.234 -0.198862694300518 -0.409683531726788 -0.2803 -0.6055 3561875 PK04_181032 COC(=O)C1=C(Cl)N(C(CC(C)C)CC1=O)C(=O)OC(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 B11 compound treatment 0.0 0.0211 0.05 0.0 0.00894 0.02 0.0 0.0351373056994819 0.072387511116458 0.0847 0.9286 3561876 PK04_181033 OC(=O)CCCCCCC(=O)Nc1ccc(cc1)C2CC(CSc3nc(c(o3)c4ccccc4)c5ccccc5)OC(O2)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 B12 compound treatment -0.053 -0.0319 -0.08 0.071 0.0799 0.22 0.05 0.0851373056994819 0.175394144202622 0.1848 0.6351 3561877 PK04_181034 COC(=O)C1=C(OC)N(C(CC(C)C)CC1=O)C(=O)OC(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 B13 mock treatment 0.25 0.271 0.64 -0.167 -0.158 -0.43 -0.205 -0.169862694300518 -0.349939684536813 -0.0845 -0.0998 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 B14 mock treatment -0.19 -0.169 -0.4 0.125 0.134 0.37 0.125 0.160137305699482 0.329904093831867 0.1736 0.2737 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 B15 compound treatment 0.417 0.438 1.03 0.706 0.715 1.96 0.3 0.335137305699482 0.69042730963344 2.1279 0.9158 3561878 PK04_181035 ONC(=O)CCCCCCC(=O)Nc1ccc(cc1)C2CC(CSc3nc(c(o3)c4ccccc4)c5ccccc5)OC(O2)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 B16 compound treatment -0.179 -0.158 -0.37 0.111 0.12 0.33 0.077 0.112137305699482 0.23101772606915 0.1092 0.1994 3561879 PK04_181036 CC(C)CC1CC(=O)C(=C(Cl)N1C(=O)OC(C)(C)C)I 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 B17 compound treatment -0.17 -0.149 -0.35 -0.033 -0.0241 -0.07 0.136 0.171137305699482 0.352565553110823 -0.0368 -0.0734 3561880 PK04_181037 OC(CC1CO1)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 B18 compound treatment -0.05 -0.0289 -0.07 0.115 0.124 0.34 -0.308 -0.272862694300518 -0.562133348694311 -0.1672 -0.253 3561881 PK04_181038 CC(C)(C)OC(=O)NCC=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 B19 compound treatment -0.187 -0.166 -0.39 -0.115 -0.106 -0.29 0.625 0.660137305699482 1.3599704246935 0.3916 0.2711 3561882 PK04_181039 CN(CC(O)CC(O)c1ccccc1)Cc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 B20 compound treatment 0.133 0.154 0.36 0.0 0.00894 0.02 0.169 0.204137305699482 0.420549930947691 0.4663 0.839 3561883 PK04_181040 COc1ccc(CN(C(=C)C=C)S(=O)(=O)c2ccc(Br)cc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 B21 compound treatment 0.333 0.354 0.83 -0.042 -0.0331 -0.09 -0.074 -0.0388626943005181 -0.0800623058510643 0.3823 0.4541 3561884 PK04_181041 OC(=O)CCCCCCC(=O)Nc1ccc(cc1)C2OC(CSc3nc(c(o3)c4ccccc4)c5ccccc5)CC(O2)c6ccc(cc6)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 B22 compound treatment 0.588 0.609 1.43 0.185 0.194 0.53 -0.336 -0.300862694300518 -0.619817063222562 0.7771 0.4711 3561885 PK04_181042 COc1ccc(CNS(=O)(=O)c2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])c(OC)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 B23 compound treatment 0.067 0.0881 0.21 -0.04 -0.0311 -0.09 0.0 0.0351373056994819 0.072387511116458 0.1122 0.4763 3561886 PK04_181043 OC(=O)CCCCCCC(=O)Nc1ccc(cc1)C2OC(CSc3ccncc3)CC(O2)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 B24 compound treatment 1.313 1.33 2.73 0.385 0.394 1.08 0.609 0.644137305699482 1.32700830210593 2.9676 0.9207 3561887 PK04_181044 Brc1ccc(cc1)S(=O)(=O)N2C[C@H]2C=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 C01 compound treatment 0.095 0.116 0.27 0.053 0.0619 0.17 -0.261 -0.225862694300518 -0.465307113593317 -0.0127 -0.0224 3561889 PK04_181045 O=C(Cc1ccccc1)N2CC(=O)Oc3ccccc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 C02 compound treatment 0.042 0.0631 0.15 -0.071 -0.0621 -0.17 -0.074 -0.0388626943005181 -0.0800623058510643 -0.0589 -0.2458 3561890 PK04_181046 CCCCCNC(=O)[C@H]1N(C(=O)[C@@H]2[C@H](C3OC12C=C3)C(=O)OCC)c4ccccc4Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 C03 compound treatment 0.083 0.104 0.24 -0.605 -0.596 -1.64 -0.333 -0.297862694300518 -0.613636665237392 -1.1585 -0.656 3561892 PK04_181047 CCOC(=O)C1C2OC3(C=C2)C(N(CCCCCCO)C(=O)C13)C(=O)N(CC=C)Cc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 C04 compound treatment -0.08 -0.0589 -0.14 0.02 0.0289 0.08 0.217 0.252137305699482 0.519436298710409 0.2658 0.4892 2065568 PK04_181048 CCCCCNC(=O)C(OC(=O)c1ccccc1)c2ccco2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 C05 compound treatment 0.917 0.938 2.21 0.05 0.0589 0.16 -0.333 -0.297862694300518 -0.613636665237392 1.0134 0.4413 3561893 PK04_181049 OCCCCCCN1C(C(=O)N(CC=C)Cc2ccccc2)C3(OC4C=C3)C(C4C(=O)OCC=C)C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 C06 compound treatment 0.348 0.369 0.87 -0.267 -0.258 -0.71 -0.137 -0.101862694300518 -0.209850663539631 -0.0292 -0.0256 2065566 PK04_181050 CCCCNC(=O)C(OC(=O)c1ccccc1)c2ccco2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 C07 compound treatment -0.222 -0.201 -0.47 0.148 0.157 0.43 -0.083 -0.0478626943005181 -0.0986034998065738 -0.0808 -0.1248 3561894 PK04_181051 CCOC(=O)C1C2OC3(C=C2)C(N(C4CCC(O)CC4)C(=O)C13)C(=O)N(CC=C)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 C08 compound treatment -0.059 -0.0379 -0.09 -0.25 -0.241 -0.66 0.4 0.435137305699482 0.896440575805768 0.0837 0.0749 2065605 PK04_181052 CC(C)(C)NC(=O)C(OC(=O)c1ccccc1)c2cccs2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 C09 compound treatment 0.125 0.146 0.34 0.029 0.0379 0.1 -0.048 -0.0128626943005181 -0.0264988566462592 0.2434 0.6756 3561895 PK04_181053 O=C(Cc1ccccc1)OC(COCc2ccccc2)C(=O)NCc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 C10 compound treatment 0.063 0.0841 0.2 0.094 0.103 0.28 0.476 0.511137305699482 1.05301065809674 0.8855 0.7991 2065603 PK04_181054 COc1ccc(NC(=O)C(OC(=O)c2ccccc2)c3cccs3)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 C11 mock treatment 0.0 0.0211 0.05 -0.103 -0.0941 -0.26 -0.304 -0.268862694300518 -0.553892818047417 -0.4403 -0.718 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 C12 mock treatment 0.125 0.146 0.34 -0.222 -0.213 -0.59 -0.111 -0.0758626943005181 -0.156287214334825 -0.2298 -0.3298 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 C13 compound treatment -0.2 -0.179 -0.42 -0.316 -0.307 -0.84 -0.423 -0.387862694300518 -0.799048604792487 -1.1914 -0.964 3561896 PK04_181055 CCOC(=O)C1C2OC3(C=C2)C(N(C4CCC(O)CC4)C(=O)C13)C(=O)NCc5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 C14 compound treatment 0.12 0.141 0.33 -0.036 -0.0271 -0.07 -0.115 -0.0798626943005181 -0.164527744981719 0.0538 0.1422 2065601 PK04_181056 O=C(NCc1ccccc1)C(OC(=O)c2ccccc2)c3cccs3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 C15 mock treatment -0.16 -0.139 -0.33 0.114 0.123 0.34 0.226 0.261137305699482 0.537977492665918 0.317 0.4438 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 C16 mock treatment -0.04 -0.0189 -0.04 0.46 0.469 1.29 0.125 0.160137305699482 0.329904093831867 0.9088 0.6828 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 C17 compound treatment 0.071 0.0921 0.22 -0.067 -0.0581 -0.16 0.0 0.0351373056994819 0.072387511116458 0.0748 0.2685 3561897 PK04_181057 OC1CCC(CC1)N2C(C(=O)NCc3ccccc3)C4(OC5C=C4)C(C5C(=O)OCC=C)C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 C18 compound treatment -0.083 -0.0619 -0.15 -0.094 -0.0851 -0.23 -0.096 -0.0608626943005181 -0.125385224408976 -0.2914 -0.9631 3057099 PK04_181058 O=C(NCc1ccccc1)C(OC(=O)c2ccccc2)c3ccco3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 C19 compound treatment -0.25 -0.229 -0.54 0.0 0.00894 0.02 -0.136 -0.100862694300518 -0.207790530877907 -0.4166 -0.7213 3561892 PK04_181059 CCOC(=O)C1C2OC3(C=C2)C(N(CCCCCCO)C(=O)C13)C(=O)N(CC=C)Cc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 C20 compound treatment 0.053 0.0741 0.17 0.135 0.144 0.4 -0.1 -0.0648626943005181 -0.133625755055869 0.2519 0.5567 3057100 PK04_181060 COc1ccc(NC(=O)C(OC(=O)c2ccccc2)c3ccco3)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 C21 compound treatment 0.118 0.139 0.33 0.143 0.152 0.42 0.048 0.0831373056994819 0.171273878879175 0.5289 0.9488 3561898 PK04_181061 CC(CO)N1[C@@H]2C(=O)N(Cc3ccccc3)CC=C[C@]42O[C@@H]5/C=C/CCC(=O)N(C)[C@H](C)[C@H](OC(=O)[C@@H]5[C@H]4C1=O)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 C22 compound treatment -0.062 -0.0409 -0.1 -0.187 -0.178 -0.49 -0.109 -0.0738626943005181 -0.152166949011379 -0.4259 -0.8169 3176076 PK04_181062 CC(C)(C)NC(=O)C(OC(=O)c1ccccc1)c2ccco2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 C23 compound treatment -0.349 -0.328 -0.77 -0.056 -0.0471 -0.13 -0.202 -0.166862694300518 -0.343759286551643 -0.7184 -0.841 3561899 PK04_181063 CC(CO)N1[C@H]2C(=O)N(Cc3ccccc3)C/C=C/CCC(=O)N(C)[C@H](C)[C@H](OC(=O)[C@@H]4[C@H]5O[C@]2(C=C5)[C@H]4C1=O)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 C24 compound treatment 0.0 0.0211 0.05 0.382 0.391 1.07 -0.194 -0.158862694300518 -0.327278225257857 0.4599 0.4092 2065566 PK04_181064 CCCCNC(=O)C(OC(=O)c1ccccc1)c2ccco2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 D01 compound treatment 0.083 0.104 0.24 0.208 0.217 0.6 -0.077 -0.0418626943005181 -0.0862427038362341 0.4358 0.6702 3561900 PK04_181065 COCC1CC(OC(O1)c2ccc(NC(=O)CCCCCCC(=O)O)cc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 D02 compound treatment -0.083 -0.0619 -0.15 0.038 0.0469 0.13 0.407 0.442137305699482 0.910861504437831 0.5163 0.5543 3561901 PK04_181066 COc1cc(OC)c(CNS(=O)(=O)c2ccc(Br)cc2)c(OC)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 D03 compound treatment 0.038 0.0591 0.14 0.824 0.833 2.29 -0.129 -0.0938626943005181 -0.193369602245844 1.29 0.5606 3561902 PK04_181067 OCCSCC1CC(OC(O1)c2ccc(NC(=O)CCCCCCC(=O)O)cc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 D04 compound treatment 0.0 0.0211 0.05 -0.1 -0.0911 -0.25 0.267 0.302137305699482 0.622442931796572 0.2436 0.3621 3561903 PK04_181068 COc1ccc(CN(C(COC(=O)c2cccc(OC)c2O)C=C)S(=O)(=O)c3ccc(Br)cc3)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 D05 compound treatment 0.24 0.261 0.61 0.091 0.0999 0.27 0.806 0.841137305699482 1.73285443646542 1.5137 0.8143 3215593 PK04_181069 OCCSCC1CC(OC(O1)c2ccc(NC(=O)CCCCCCC(=O)NO)cc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 D06 compound treatment -0.12 -0.0989 -0.23 0.065 0.0739 0.2 -0.094 -0.0588626943005181 -0.12126495908553 -0.087 -0.2622 3561904 PK04_181070 COC(=O)C1CC=C(CC1C(=O)OC)N(Cc2ccc(OC)cc2)S(=O)(=O)c3ccc(Br)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 D07 compound treatment 0.125 0.146 0.34 0.194 0.203 0.56 0.571 0.606137305699482 1.24872326096045 1.2414 0.8803 3561905 PK04_181071 COC(=O)CCCCCCC(=O)Nc1ccc(cc1)C2OC(CN(C)Cc3ccccc3)CC(O2)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 D08 compound treatment 0.136 0.157 0.37 0.533 0.542 1.49 0.568 0.603137305699482 1.24254286297528 1.7905 0.9069 3561906 PK04_181072 COc1ccc(CN([C@H](COC(=O)c2ccc(cc2)[N+](=O)[O-])C=C)S(=O)(=O)c3ccc(Br)cc3)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 D09 compound treatment 0.5 0.521 1.23 0.0 0.00894 0.02 -0.023 0.0121373056994819 0.0250044598968227 0.7364 0.6005 3561908 PK04_181073 OC(CSc1nc2ccccc2o1)CC(O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 D10 compound treatment 0.05 0.0711 0.17 -0.071 -0.0621 -0.17 -0.395 -0.359862694300518 -0.741364890264235 -0.4299 -0.5519 3561909 PK04_181074 Brc1ccc(cc1)N2C(CN(C2=O)S(=O)(=O)c3ccc(Br)cc3)C=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 D11 mock treatment -0.143 -0.122 -0.29 -0.161 -0.152 -0.42 0.152 0.187137305699482 0.385527675698396 -0.1842 -0.2893 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 D12 mock treatment -0.053 -0.0319 -0.08 0.207 0.216 0.59 0.207 0.242137305699482 0.498834972093176 0.5873 0.7541 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 D13 compound treatment 0.227 0.248 0.58 -0.04 -0.0311 -0.09 -0.292 -0.256862694300518 -0.529171226106738 -0.0178 -0.0225 3561910 PK04_181075 COC(=O)CCCCCCC(=O)NOCc1ccccc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 D14 compound treatment -0.16 -0.139 -0.33 0.036 0.0449 0.12 0.0 0.0351373056994819 0.072387511116458 -0.0755 -0.2118 3561911 PK04_181076 COc1ccc(CN([C@H](CI)C=C)S(=O)(=O)c2ccc(Br)cc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 D15 mock treatment 0.214 0.235 0.55 -0.207 -0.198 -0.54 0.294 0.329137305699482 0.678066513663101 0.3966 0.3849 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 D16 mock treatment 0.036 0.0571 0.13 0.31 0.319 0.88 -0.125 -0.0898626943005181 -0.185129071598951 0.4767 0.5263 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 D17 compound treatment 0.708 0.729 1.72 0.613 0.622 1.71 0.194 0.229137305699482 0.472053247490773 2.2495 0.9119 3561913 PK04_181077 OC(=O)CCCCCCC(=O)NOCc1ccccc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 D18 compound treatment -0.222 -0.201 -0.47 0.029 0.0379 0.1 -0.077 -0.0418626943005181 -0.0862427038362341 -0.2624 -0.5339 3561914 PK04_181078 COc1ccc(CN(C2=CCC3C(C2)C(=O)N(C)C3=O)S(=O)(=O)c4ccc(Br)cc4)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 D19 compound treatment 0.08 0.101 0.24 0.063 0.0719 0.2 0.226 0.261137305699482 0.537977492665918 0.5621 0.9058 3561915 PK04_181079 OCc1ccc(NC(=O)CCCCCCC(=O)NOCc2ccccc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 D20 compound treatment -0.143 -0.122 -0.29 -0.22 -0.211 -0.58 0.071 0.106137305699482 0.21865693009881 -0.3741 -0.5478 3561916 PK04_181080 COCCCN(CC(O)CO)C[C@]1(O)CCC2[C@]1(C)CCC3[C@@]4(C)CC[C@H](O)C[C@@]54C=C[C@]23C(=C5)C(=O)c6ccc(OC)cc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 D21 compound treatment 0.476 0.497 1.17 -0.111 -0.102 -0.28 0.314 0.349137305699482 0.719269166897566 0.9285 0.6626 3561917 PK04_181081 O=Cc1ccc(NC(=O)CCCCCCC(=O)NOCc2ccccc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 D22 compound treatment -0.182 -0.161 -0.38 0.429 0.438 1.2 -0.071 -0.0358626943005181 -0.0738819078658945 0.4336 0.3431 3561918 PK04_181082 COCCCN(CC(O)CO)C[C@]1(O)CCC2C3=CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 D23 compound treatment -0.041 -0.0199 -0.05 -0.067 -0.0581 -0.16 -0.176 -0.140862694300518 -0.290195837346838 -0.2867 -0.8571 3561919 PK04_181083 OC(CN=[N+]=[N-])CC(O)c1ccccc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 D24 compound treatment 0.059 0.0801 0.19 0.593 0.602 1.65 0.077 0.112137305699482 0.23101772606915 1.1971 0.7123 3561920 PK04_181084 COCCCN(C[C@]1(O)CCC2C3=CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C)C(=O)O[C@H]5C[C@@H](C)CC[C@@H]5C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 E01 mock treatment 0.552 0.573 1.35 -0.235 -0.226 -0.62 -0.172 -0.136862694300518 -0.281955306699945 0.257 0.1701 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 E02 mock treatment -0.214 -0.193 -0.45 0.063 0.0719 0.2 0.032 0.0671373056994819 0.138311756291603 -0.068 -0.1323 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 E03 compound treatment -0.179 -0.158 -0.37 0.0 0.00894 0.02 -0.138 -0.102862694300518 -0.211910796201354 -0.3226 -0.7532 3561899 PK04_181085 CC(CO)N1[C@H]2C(=O)N(Cc3ccccc3)C/C=C/CCC(=O)N(C)[C@H](C)[C@H](OC(=O)[C@@H]4[C@H]5O[C@]2(C=C5)[C@H]4C1=O)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 E04 compound treatment 0.39 0.411 0.97 -0.056 -0.0471 -0.13 -0.194 -0.158862694300518 -0.327278225257857 0.2948 0.2864 2065568 PK04_181086 CCCCCNC(=O)C(OC(=O)c1ccccc1)c2ccco2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 E05 compound treatment 0.5 0.521 1.23 0.0 0.00894 0.02 0.647 0.682137305699482 1.40529334325142 1.5333 0.8221 3561899 PK04_181087 CC(CO)N1[C@H]2C(=O)N(Cc3ccccc3)C/C=C/CCC(=O)N(C)[C@H](C)[C@H](OC(=O)[C@@H]4[C@H]5O[C@]2(C=C5)[C@H]4C1=O)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 E06 compound treatment 0.0 0.0211 0.05 0.15 0.159 0.44 -0.094 -0.0588626943005181 -0.12126495908553 0.2108 0.4623 2065570 PK04_181088 O=C(NCc1ccccc1)C(COCc2ccccc2)OC(=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 E07 compound treatment -0.465 -0.444 -1.04 -0.136 -0.127 -0.35 -0.038 -0.0028626943005181 -0.00589753002902641 -0.8078 -0.7337 3561899 PK04_181089 CC(CO)N1[C@H]2C(=O)N(Cc3ccccc3)C/C=C/CCC(=O)N(C)[C@H](C)[C@H](OC(=O)[C@@H]4[C@H]5O[C@]2(C=C5)[C@H]4C1=O)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 E08 compound treatment -0.187 -0.166 -0.39 -0.043 -0.0341 -0.09 0.111 0.146137305699482 0.301062236567742 -0.1055 -0.2103 2065572 PK04_181090 COc1ccc(NC(=O)C(COCc2ccccc2)OC(=O)c3ccccc3)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 E09 mock treatment -0.067 -0.0459 -0.11 0.0 0.00894 0.02 0.167 0.202137305699482 0.416429665624245 0.1923 0.4463 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 E10 mock treatment -0.067 -0.0459 -0.11 0.045 0.0539 0.15 0.639 0.674137305699482 1.38881228195763 0.8251 0.589 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 E11 compound treatment -0.375 -0.354 -0.83 -0.065 -0.0561 -0.15 -0.412 -0.376862694300518 -0.776387145513531 -1.0178 -0.886 3561921 PK04_181091 COc1ccc(CN2[C@@H](C(=O)N(CC=C)Cc3ccccc3)[C@]4(O[C@H]5C=C4)[C@H]([C@@H]5C(=O)OC([C@@H](C)N(C)C(=O)CCC=C)c6ccccc6)C2=O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 E12 compound treatment 0.111 0.132 0.31 0.095 0.104 0.29 0.053 0.0881373056994819 0.181574542187792 0.4492 0.9775 2065574 PK04_181092 CC(C)(C)NC(=O)C(COCc1ccccc1)OC(=O)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 E13 compound treatment -0.034 -0.0129 -0.03 -0.148 -0.139 -0.38 -0.143 -0.107862694300518 -0.22221145950997 -0.3664 -0.827 3561922 PK04_181093 CCOC(=O)[C@@H]1[C@H]2O[C@@]3(C=C2)[C@@H](N(Cc4ccc(OC)cc4)C(=O)[C@@H]13)C(=O)NCc5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 E14 compound treatment -0.258 -0.237 -0.56 -0.105 -0.0961 -0.26 -0.143 -0.107862694300518 -0.22221145950997 -0.6024 -0.9191 2065576 PK04_181094 CCCCNC(=O)C(COCc1ccccc1)OC(=O)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 E15 compound treatment -0.061 -0.0399 -0.09 0.1 0.109 0.3 -0.083 -0.0478626943005181 -0.0986034998065738 0.0617 0.1877 3561841 PK04_181095 COc1ccc(CN2[C@@H]3C(=O)N(Cc4ccccc4)CC=C[C@]53O[C@@H]6/C=C/CCC(=O)N(C)[C@H](C)[C@H](OC(=O)[C@@H]6[C@H]5C2=O)c7ccccc7)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 E16 compound treatment -0.2 -0.179 -0.42 0.323 0.332 0.91 -0.206 -0.170862694300518 -0.351999817198537 0.0804 0.0755 2065599 PK04_181096 CCCCCNC(=O)C(COCc1ccccc1)OC(=O)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 E17 mock treatment -0.029 -0.00788 -0.02 -0.25 -0.241 -0.66 -0.184 -0.148862694300518 -0.306676898640624 -0.5702 -0.7809 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 E18 mock treatment 0.061 0.0821 0.19 0.258 0.267 0.73 -0.205 -0.169862694300518 -0.349939684536813 0.333 0.3986 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 E19 compound treatment 0.045 0.0661 0.16 0.389 0.398 1.09 -0.231 -0.195862694300518 -0.403503133741618 0.4881 0.4151 3561841 PK04_181097 COc1ccc(CN2[C@@H]3C(=O)N(Cc4ccccc4)CC=C[C@]53O[C@@H]6/C=C/CCC(=O)N(C)[C@H](C)[C@H](OC(=O)[C@@H]6[C@H]5C2=O)c7ccccc7)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 E20 compound treatment -0.125 -0.104 -0.24 -0.042 -0.0331 -0.09 0.104 0.139137305699482 0.286641307935679 -0.028 -0.0724 3561923 PK04_181098 CCCNC(=O)COc1ccc(C=O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 E21 compound treatment -0.278 -0.257 -0.6 -0.238 -0.229 -0.63 -0.129 -0.0938626943005181 -0.193369602245844 -0.8239 -0.9219 3561841 PK04_181099 COc1ccc(CN2[C@@H]3C(=O)N(Cc4ccccc4)CC=C[C@]53O[C@@H]6/C=C/CCC(=O)N(C)[C@H](C)[C@H](OC(=O)[C@@H]6[C@H]5C2=O)c7ccccc7)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 E22 compound treatment -0.03 -0.00888 -0.02 0.1 0.109 0.3 -0.314 -0.278862694300518 -0.57449414466465 -0.1709 -0.2637 3561924 PK04_181100 CCCNC(=O)Cc1ccc(N)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 E23 compound treatment -0.562 -0.541 -1.27 -0.117 -0.108 -0.3 -0.5 -0.464862694300518 -0.957678819745179 -1.459 -0.9006 3561841 PK04_181101 COc1ccc(CN2[C@@H]3C(=O)N(Cc4ccccc4)CC=C[C@]53O[C@@H]6/C=C/CCC(=O)N(C)[C@H](C)[C@H](OC(=O)[C@@H]6[C@H]5C2=O)c7ccccc7)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 E24 compound treatment -0.167 -0.146 -0.34 -0.1 -0.0911 -0.25 1.107 1.14213730569948 2.23823591882995 0.9497 0.4168 3561925 PK04_181102 CCOC(=O)/C=C/c1ccccc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 F01 mock treatment -0.033 -0.0119 -0.03 0.0 0.00894 0.02 0.0 0.0351373056994819 0.072387511116458 0.0398 0.4895 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 F02 mock treatment -0.214 -0.193 -0.45 -0.056 -0.0471 -0.13 -0.053 -0.0178626943005181 -0.0367995199548755 -0.3579 -0.7562 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 F03 compound treatment 0.591 0.612 1.44 0.083 0.0919 0.25 0.0 0.0351373056994819 0.072387511116458 1.019 0.6962 3561927 PK04_181103 OC(CSc1nc(c(o1)c2ccccc2)c3ccccc3)CC(O)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 F04 compound treatment 0.206 0.227 0.53 0.095 0.104 0.29 -0.167 -0.131862694300518 -0.271654643391329 0.3165 0.4767 1366116 PK04_181104 Brc1ccc2ncnc(NCC=C)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 F05 compound treatment 0.0 0.0211 0.05 -0.031 -0.0221 -0.06 -0.08 -0.0448626943005181 -0.0924231018214039 -0.0597 -0.4924 3561928 PK04_181105 CN(CC1CC(OC(O1)c2ccc(NC(=O)CCCCCCC(=O)O)cc2)c3ccccc3)Cc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 F06 compound treatment -0.361 -0.34 -0.8 -0.333 -0.324 -0.89 -0.25 -0.214862694300518 -0.442645654314361 -1.2313 -0.965 1945167 PK04_181106 C/C(=C/C(=O)c1ccc(Cl)cc1)/Nc2cccc(O)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 F07 compound treatment -0.199 -0.178 -0.42 -0.086 -0.0771 -0.21 -0.227 -0.191862694300518 -0.395262603094725 -0.592 -0.9653 3561929 PK04_181107 OC(CSc1nc2ccccc2s1)CC(O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 F08 compound treatment 0.0 0.0211 0.05 -0.174 -0.165 -0.45 0.114 0.149137305699482 0.307242634552911 -0.0558 -0.1014 1448632 PK04_181108 Nn1cnc2-c3ccccc3CC4(CCCC4)c2c1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 F09 mock treatment 0.063 0.0841 0.2 0.087 0.0959 0.26 -0.151 -0.115862694300518 -0.238692520803756 0.1286 0.3161 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 F10 mock treatment 0.333 0.354 0.83 -0.036 -0.0271 -0.07 0.167 0.202137305699482 0.416429665624245 0.6785 0.7262 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 F11 compound treatment 0.067 0.0881 0.21 0.0 0.00894 0.02 0.19 0.225137305699482 0.46381271684388 0.4017 0.7897 3561930 PK04_181109 OC(CSc1ccccn1)CC(O)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 F12 compound treatment 0.15 0.171 0.4 0.036 0.0449 0.12 0.4 0.435137305699482 0.896440575805768 0.8213 0.8292 3561931 PK04_181110 [O-][N+](=O)c1ccccc1/C=C/c2ccncc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 F13 compound treatment -0.069 -0.0479 -0.11 0.25 0.259 0.71 0.0 0.0351373056994819 0.072387511116458 0.3875 0.5353 3561933 PK04_181111 ONC(=O)CCCCCCC(=O)NOCc1ccccc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 F14 compound treatment -0.043 -0.0219 -0.05 0.125 0.134 0.37 0.4 0.435137305699482 0.896440575805768 0.7003 0.7217 1679359 PK04_181112 OC(=O)CCCN1C(=O)CSC1=S 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 F15 compound treatment 0.174 0.195 0.46 0.017 0.0259 0.07 -0.03 0.0051373056994819 0.0105835312647598 0.3123 0.6721 1020755 PK04_181113 O=C(C[n+]1ccc2ccccc2c1)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 F16 compound treatment -0.242 -0.221 -0.52 0.0 0.00894 0.02 -0.189 -0.153862694300518 -0.316977561949241 -0.4688 -0.7696 3561934 PK04_181114 COc1ccc(/C=C/2\SC(=S)N(CCCC(=O)O)C2=O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 F17 mock treatment -0.186 -0.165 -0.39 -0.207 -0.198 -0.54 0.571 0.606137305699482 1.24872326096045 0.1828 0.1291 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 F18 mock treatment -0.196 -0.175 -0.41 0.0 0.00894 0.02 0.051 0.0861373056994819 0.177454276864345 -0.1209 -0.2694 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 F19 compound treatment -0.118 -0.0969 -0.23 0.043 0.0519 0.14 -0.19 -0.154862694300518 -0.319037694610964 -0.2334 -0.5593 3561936 PK04_181115 Brc1c2OCOc2ccc1C[n+]3ccc4ccccc4c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 F20 compound treatment 0.0 0.0211 0.05 0.333 0.342 0.94 -0.121 -0.0858626943005181 -0.176888540952058 0.469 0.4899 3561937 PK04_181116 COc1ccc(cc1)S(=O)(=O)Nc2ccccc2/C=C/c3ccncc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 F21 compound treatment 0.133 0.154 0.36 0.091 0.0999 0.27 0.0 0.0351373056994819 0.072387511116458 0.4097 0.8895 3561939 PK04_181117 CC(C)(C)[Si](C)(C)Oc1ccc2cc[n+](Cc3ccccc3Br)cc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 F22 compound treatment -0.067 -0.0459 -0.11 -0.148 -0.139 -0.38 0.0 0.0351373056994819 0.072387511116458 -0.2411 -0.5975 1936946 PK04_181118 COc1ccc(/C=C/2\SC(=S)N(CCCC(=O)NC3(CC4CC5CC(C4)C3)C5)C2=O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 F23 compound treatment -0.133 -0.112 -0.26 0.0 0.00894 0.02 0.0 0.0351373056994819 0.072387511116458 -0.096 -0.3502 3561940 PK04_181119 COc1ccc(Br)c(C[N+]2=Cc3cc(OC)c(OC)cc3CC2)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 F24 compound treatment -0.158 -0.137 -0.32 0.032 0.0409 0.11 0.7 0.735137305699482 1.51448037432275 0.7534 0.4853 3561941 PK04_181120 COc1cccc(/C=C/2\SC(=S)N(CCCC(=O)O)C2=O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 G01 compound treatment 0.2 0.221 0.52 0.0 0.00894 0.02 -0.16 -0.124862694300518 -0.257233714759266 0.166 0.2858 3561841 PK04_181121 COc1ccc(CN2[C@@H]3C(=O)N(Cc4ccccc4)CC=C[C@]53O[C@@H]6/C=C/CCC(=O)N(C)[C@H](C)[C@H](OC(=O)[C@@H]6[C@H]5C2=O)c7ccccc7)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 G02 compound treatment 0.292 0.313 0.74 0.393 0.402 1.1 -0.179 -0.143862694300518 -0.296376235332008 0.8918 0.6556 3561943 PK04_181122 O=C1CSC(N1c2ccc(cc2)c3ccccc3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 G03 mock treatment 0.429 0.45 1.06 -0.059 -0.0501 -0.14 -0.043 -0.0078626943005181 -0.0161981933376428 0.5226 0.4894 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 G04 mock treatment 0.308 0.329 0.77 0.032 0.0409 0.11 0.256 0.291137305699482 0.599781472517616 0.8582 0.8706 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 G05 compound treatment 0.233 0.254 0.6 -0.1 -0.0911 -0.25 0.216 0.251137305699482 0.517376166048685 0.4994 0.6022 PK04_181123 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 G06 compound treatment 0.323 0.344 0.81 -0.091 -0.0821 -0.23 0.179 0.214137305699482 0.441151257564924 0.5919 0.6237 3561944 PK04_181124 CC(C)(C)c1ccc(cc1)N2C(SCC2=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 G07 compound treatment -0.231 -0.21 -0.49 -0.054 -0.0451 -0.12 0.32 0.355137305699482 0.731629962867906 0.0659 0.0739 PK04_181125 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 G08 compound treatment 0.05 0.0711 0.17 -0.206 -0.197 -0.54 0.0 0.0351373056994819 0.072387511116458 -0.1742 -0.305 3561945 PK04_181126 CCOC(=O)/C=C(\C)/c1ccccc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 G09 compound treatment 0.176 0.197 0.46 0.4 0.409 1.12 0.042 0.0771373056994819 0.158913082908836 1.0082 0.8224 3561841 PK04_181127 COc1ccc(CN2[C@@H]3C(=O)N(Cc4ccccc4)CC=C[C@]53O[C@@H]6/C=C/CCC(=O)N(C)[C@H](C)[C@H](OC(=O)[C@@H]6[C@H]5C2=O)c7ccccc7)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 G10 compound treatment 0.286 0.307 0.72 0.0 0.00894 0.02 -0.048 -0.0128626943005181 -0.0264988566462592 0.416 0.5751 3561947 PK04_181128 CCOC(=O)/C=C/c1c(OC)cccc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 G11 compound treatment -0.164 -0.143 -0.34 -0.135 -0.126 -0.35 -0.075 -0.0398626943005181 -0.0821224385127876 -0.4415 -0.9017 3561899 PK04_181129 CC(CO)N1[C@H]2C(=O)N(Cc3ccccc3)C/C=C/CCC(=O)N(C)[C@H](C)[C@H](OC(=O)[C@@H]4[C@H]5O[C@]2(C=C5)[C@H]4C1=O)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 G12 compound treatment 0.167 0.188 0.44 -0.176 -0.167 -0.46 -0.069 -0.0338626943005181 -0.0697616425424479 -0.0498 -0.0776 3561949 PK04_181130 CCCNC(=O)Cc1ccc(cc1)N2C(SCC2=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 G13 compound treatment 0.0 0.0211 0.05 -0.048 -0.0391 -0.11 -0.146 -0.110862694300518 -0.22839185749514 -0.1651 -0.6421 3561950 PK04_181131 C[C@@H]1[C@H](OC(=O)[C@@H]2[C@H]3O[C@]4(C=C3)[C@H]2C(=O)N([C@H]4C(=O)N(Cc5ccccc5)C/C=C/CCC(=O)N1C)c6cccc(Cl)c6CO)c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 G14 compound treatment -0.133 -0.112 -0.26 0.0 0.00894 0.02 -0.263 -0.227862694300518 -0.469427378916763 -0.4088 -0.7588 3561952 PK04_181132 COc1cc(/C=C/CO)cc(OC)c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 G15 compound treatment 0.591 0.612 1.44 0.111 0.12 0.33 0.059 0.0941373056994819 0.193935338158131 1.1336 0.7609 3561841 PK04_181133 COc1ccc(CN2[C@@H]3C(=O)N(Cc4ccccc4)CC=C[C@]53O[C@@H]6/C=C/CCC(=O)N(C)[C@H](C)[C@H](OC(=O)[C@@H]6[C@H]5C2=O)c7ccccc7)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 G16 compound treatment -0.065 -0.0439 -0.1 -0.333 -0.324 -0.89 -0.156 -0.120862694300518 -0.248993184112373 -0.7174 -0.7712 3561954 PK04_181134 COc1ccccc1/C=C/CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 G17 compound treatment -0.481 -0.46 -1.08 0.071 0.0799 0.22 -0.16 -0.124862694300518 -0.257233714759266 -0.6463 -0.5702 3561956 PK04_181135 CCOC(=O)[C@@H]1[C@H]2O[C@@]3(C=C2)[C@@H](N(C(=O)[C@@H]13)c4cccc(Cl)c4CO)C(=O)N(CC=C)Cc5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 G18 compound treatment 0.056 0.0771 0.18 0.4 0.409 1.12 -0.107 -0.0718626943005181 -0.148046683687932 0.668 0.582 3561958 PK04_181136 O=C1CS(=O)(=O)C(N1c2ccc(cc2)c3ccccc3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 G19 mock treatment -0.258 -0.237 -0.56 -0.3 -0.291 -0.8 -0.087 -0.0518626943005181 -0.106844030453467 -0.8452 -0.8619 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 G20 mock treatment -0.143 -0.122 -0.29 0.192 0.201 0.55 1.4 1.43513730569948 2.48317588493906 1.5869 0.6199 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 G21 compound treatment 0.133 0.154 0.36 0.042 0.0509 0.14 0.278 0.313137305699482 0.645104391075528 0.6626 0.8798 3561959 PK04_181137 CC(CO)N1[C@@H](C(=O)N(CC=C)Cc2ccccc2)[C@]3(O[C@H]4C=C3)[C@H]([C@@H]4C(=O)O[C@@H]([C@@H](C)N(C)C(=O)CCC=C)c5ccccc5)C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 G22 compound treatment -0.167 -0.146 -0.34 0.016 0.0249 0.07 0.412 0.447137305699482 0.921162167746447 0.3733 0.3788 3561961 PK04_181138 CC(C)(C)c1ccc(cc1)N2C(c3ccccc3)S(=O)(=O)CC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 G23 compound treatment 0.133 0.154 0.36 -0.059 -0.0501 -0.14 0.19 0.225137305699482 0.46381271684388 0.3977 0.6578 3561959 PK04_181139 CC(CO)N1[C@@H](C(=O)N(CC=C)Cc2ccccc2)[C@]3(O[C@H]4C=C3)[C@H]([C@@H]4C(=O)O[C@@H]([C@@H](C)N(C)C(=O)CCC=C)c5ccccc5)C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 G24 compound treatment 0.25 0.271 0.64 0.138 0.147 0.4 1.143 1.17813730569948 2.27162043685078 1.9129 0.7991 2093329 PK04_181140 COC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 H01 compound treatment 0.0 0.0211 0.05 0.458 0.467 1.28 0.0 0.0351373056994819 0.072387511116458 0.8112 0.6308 3561962 PK04_181141 Brc1ccccc1C(=O)[n+]2ccc3ccccc3c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 H02 compound treatment 0.043 0.0641 0.15 -0.179 -0.17 -0.47 0.296 0.331137305699482 0.682186778986547 0.2112 0.2512 3561963 PK04_181142 COc1ccccc1/C=C/2\SC(=S)N(CCCC(=O)O)C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 H03 mock treatment -0.2 -0.179 -0.42 -0.071 -0.0621 -0.17 0.069 0.104137305699482 0.214536664775364 -0.2175 -0.4332 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 H04 mock treatment -0.074 -0.0529 -0.12 -0.026 -0.0171 -0.05 0.216 0.251137305699482 0.517376166048685 0.1998 0.3741 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 H05 compound treatment 0.087 0.108 0.25 0.143 0.152 0.42 0.065 0.100137305699482 0.206296134128471 0.507 0.9555 3561965 PK04_181143 COc1cc2CC[N+](=Cc2cc1O[Si](C)(C)C(C)(C)C)Cc3ccccc3Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 H06 compound treatment -0.065 -0.0439 -0.1 -0.161 -0.152 -0.42 -0.129 -0.0938626943005181 -0.193369602245844 -0.4125 -0.8742 3561966 PK04_181144 COc1cccc(/C=C/2\SC(=S)N(CCCC(=O)NC3(CC4CC5CC(C4)C3)C5)C2=O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 H07 compound treatment 0.6 0.621 1.46 -0.1 -0.0911 -0.25 0.172 0.207137305699482 0.426730328932861 0.9455 0.6129 3561968 PK04_181145 COc1cc2CC[N+](=Cc2cc1OC)C(=O)c3ccccc3Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 H08 compound treatment 0.278 0.299 0.7 0.034 0.0429 0.12 -0.282 -0.246862694300518 -0.508569899489505 0.1808 0.2063 3561969 PK04_181146 COc1ccc(/C=C/2\SC(=S)N(CCCC(=O)NC3C4CC5CC(C4)CC3C5)C2=O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 H09 compound treatment -0.143 -0.122 -0.29 -0.467 -0.458 -1.26 -0.098 -0.0628626943005181 -0.129505489732423 -0.967 -0.7453 3561971 PK04_181147 Oc1ccc2CCN(Cc3ccccc3Br)C(C=C)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 H10 compound treatment -0.12 -0.0989 -0.23 0.154 0.163 0.45 -0.079 -0.0438626943005181 -0.0903629691596807 0.072 0.1405 3561972 PK04_181148 COc1ccc(/C=C/2\SC(=S)N(CCCC(=O)NC3(CC4CC5CC(O)(C4)C3)C5)C2=O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 H11 compound treatment 0.048 0.0691 0.16 0.037 0.0459 0.13 -0.278 -0.242862694300518 -0.500329368842612 -0.1221 -0.2257 3561974 PK04_181149 Brc1c[n+](Cc2ccccc2)cc3ccccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 H12 compound treatment 0.235 0.256 0.6 0.308 0.317 0.87 0.04 0.0751373056994819 0.154792817585389 0.94 0.8783 3561975 PK04_181150 COc1ccc(/C=C/2\SC(=S)N(CCCC(=O)NCC3(CC4CC5CC(C4)C3)C5)C2=O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 H13 compound treatment -0.087 -0.0659 -0.15 0.048 0.0569 0.16 0.077 0.112137305699482 0.23101772606915 0.1342 0.4206 3561977 PK04_181151 COc1ccc(Br)c(C[n+]2cc(Br)c3ccccc3c2)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 H14 compound treatment -0.208 -0.187 -0.44 0.423 0.432 1.19 0.0 0.0351373056994819 0.072387511116458 0.4732 0.3733 3561978 PK04_181152 COc1ccccc1/C=C/2\SC(=S)N(CCCC(=O)NC3(CC4CC5CC(C4)C3)C5)C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 H15 compound treatment -0.2 -0.179 -0.42 -0.068 -0.0591 -0.16 0.64 0.675137305699482 1.39087241461935 0.4664 0.319 1003512 PK04_181153 C[n+]1ccc2ccccc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 H16 compound treatment 0.0 0.0211 0.05 0.061 0.0699 0.19 -0.341 -0.305862694300518 -0.630117726531179 -0.2242 -0.3393 3561980 PK04_181154 COc1ccc(cc1OC)[C@H]2C[C@H]3C(=C[C@@H]2C(=O)[C@@]43CO4)Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 H17 compound treatment -0.04 -0.0189 -0.04 -0.049 -0.0401 -0.11 0.121 0.156137305699482 0.321663563184974 0.0965 0.2815 1032420 PK04_181155 C(c1ccccc1)[n+]2ccc3ccccc3c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 H18 compound treatment 0.115 0.136 0.32 0.184 0.193 0.53 0.024 0.0591373056994819 0.121830694997817 0.5613 0.8892 3561982 PK04_181156 COc1ccc(cc1OC)[C@H]2C[C@H]3C(=C[C@@H]2C(=O)[C@@]43CO4)I 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 H19 mock treatment -0.13 -0.109 -0.26 0.037 0.0459 0.13 -0.095 -0.0598626943005181 -0.123325091747253 -0.1462 -0.47 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 H20 mock treatment 0.043 0.0641 0.15 -0.133 -0.124 -0.34 0.0 0.0351373056994819 0.072387511116458 -0.0679 -0.1789 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 H21 compound treatment -0.105 -0.0839 -0.2 0.0 0.00894 0.02 0.275 0.310137305699482 0.638923993090359 0.2691 0.4022 3561984 PK04_181157 COc1ccc(Br)c(C[n+]2ccc3ccccc3c2)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 H22 compound treatment -0.176 -0.155 -0.36 -0.24 -0.231 -0.63 -0.087 -0.0518626943005181 -0.106844030453467 -0.6386 -0.8632 3561985 PK04_181158 O=C1C=C[C@@H]2[C@@H]3C=C[C@H]([C@@H]2[C@]41CO4)[C@@]5(CO5)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 H23 compound treatment -0.105 -0.0839 -0.2 -0.139 -0.13 -0.36 0.909 0.944137305699482 1.94504810062291 0.8027 0.4039 3561987 PK04_181159 COc1ccc(Br)c(C[n+]2ccc3c(cccc3c2)[N+](=O)[O-])c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 H24 compound treatment 0.056 0.0771 0.18 0.129 0.138 0.38 -0.424 -0.388862694300518 -0.80110873745421 -0.1389 -0.1536 3561988 PK04_181160 CC1(C)C[C@H]2C[C@H]3C(=C[C@]2(CO1)C(=O)[C@@]43CO4)Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 I01 compound treatment -0.062 -0.0409 -0.1 0.176 0.185 0.51 0.185 0.220137305699482 0.453512053535264 0.4997 0.7264 3561956 PK04_181161 CCOC(=O)[C@@H]1[C@H]2O[C@@]3(C=C2)[C@@H](N(C(=O)[C@@H]13)c4cccc(Cl)c4CO)C(=O)N(CC=C)Cc5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 I02 compound treatment 0.296 0.317 0.75 -0.111 -0.102 -0.28 0.1 0.135137305699482 0.278400777288785 0.4295 0.5088 3561990 PK04_181162 CCCNC(=O)Cc1ccc(cc1)N2C(c3ccccc3)S(=O)(=O)CC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 I03 compound treatment -0.125 -0.104 -0.24 0.316 0.325 0.89 0.111 0.146137305699482 0.301062236567742 0.5482 0.5632 3561991 PK04_181163 OCc1c(Cl)cccc1N2[C@@H](C(=O)N(CC=C)Cc3ccccc3)[C@]4(O[C@H]5C=C4)[C@H]([C@@H]5C(=O)OCC=C)C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 I04 compound treatment 0.393 0.414 0.97 0.097 0.106 0.29 -0.056 -0.0208626943005181 -0.0429799179400454 0.7057 0.6935 3561993 PK04_181164 COc1ccccc1/C(=C/CO)/C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 I05 mock treatment -0.12 -0.0989 -0.23 -0.154 -0.145 -0.4 0.057 0.0921373056994819 0.189815072834685 -0.2548 -0.5107 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 I06 mock treatment -0.087 -0.0659 -0.15 -0.222 -0.213 -0.59 -0.238 -0.202862694300518 -0.417924062373681 -0.6688 -0.9089 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 I07 compound treatment 0.182 0.203 0.48 -0.318 -0.309 -0.85 0.407 0.442137305699482 0.910861504437831 0.3115 0.2335 3561995 PK04_181165 CCOC(=O)[C@@H]1[C@H]2O[C@@]3(C=C2)[C@@H](N(C(=O)[C@@H]13)C(C)(C)C)C(=O)NCc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 I08 compound treatment 0.077 0.0981 0.23 -0.077 -0.0681 -0.19 -0.136 -0.100862694300518 -0.207790530877907 -0.0947 -0.2611 3561996 PK04_181166 COc1ccccc1/C(=C/C=O)/C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 I09 compound treatment 0.286 0.307 0.72 0.188 0.197 0.54 0.071 0.106137305699482 0.21865693009881 0.8558 0.9214 3561998 PK04_181167 OCc1c(Cl)cccc1N2[C@@H](C(=O)NCc3ccccc3)[C@]4(O[C@H]5C=C4)[C@H]([C@@H]5C(=O)O)C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 I10 compound treatment -0.29 -0.269 -0.63 -0.125 -0.116 -0.32 -0.25 -0.214862694300518 -0.442645654314361 -0.8049 -0.9636 2069262 PK04_181168 COc1cc(/C=C/C=O)cc(OC)c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 I11 compound treatment -0.625 -0.604 -1.42 -0.481 -0.472 -1.3 -0.5 -0.464862694300518 -0.957678819745179 -2.122 -0.9875 3562000 PK04_181169 CCOC(=O)[C@@H]1[C@H]2O[C@@]3(C=C2)[C@@H](N(C(=O)[C@@H]13)c4ccccc4Cl)C(=O)N(CC=C)Cc5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 I12 compound treatment -0.222 -0.201 -0.47 -0.05 -0.0411 -0.11 -0.2 -0.164862694300518 -0.339639021228197 -0.5341 -0.9009 3562002 PK04_181170 CCOC(=O)/C=C/c1cccc(c1)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 I13 compound treatment -0.167 -0.146 -0.34 -0.1 -0.0911 -0.25 0.762 0.797137305699482 1.64220859934959 0.6055 0.357 3562003 PK04_181171 C[C@@H]1[C@H](OC(=O)[C@@H]2[C@H]3C(=O)N(Cc4ccccc4)[C@@H]5C(=O)N(Cc6ccccc6)CC=C[C@]35O[C@@H]2/C=C/CCC(=O)N1C)c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 I14 compound treatment 0.069 0.0901 0.21 -0.062 -0.0531 -0.15 -0.209 -0.173862694300518 -0.358180215183706 -0.1686 -0.3822 3562005 PK04_181172 COc1cccc(OC)c1/C=C/CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 I15 compound treatment 0.367 0.388 0.91 -0.095 -0.0861 -0.24 0.536 0.571137305699482 1.17661861780013 1.0699 0.7095 3562007 PK04_181173 CCCCNC(=O)[C@@H]1N(C2CCCCC2)C(=O)[C@H]3[C@@H]([C@H]4O[C@@]13C=C4)C(=O)OCC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 I16 compound treatment -0.095 -0.0739 -0.17 -0.029 -0.0201 -0.06 -0.107 -0.0718626943005181 -0.148046683687932 -0.2176 -0.9266 3562009 PK04_181174 Clc1cccc(c1)N2C(SCC2=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 I17 compound treatment -0.364 -0.343 -0.81 -0.152 -0.143 -0.39 0.147 0.182137305699482 0.375227012389779 -0.476 -0.4894 3561995 PK04_181175 CCOC(=O)[C@@H]1[C@H]2O[C@@]3(C=C2)[C@@H](N(C(=O)[C@@H]13)C(C)(C)C)C(=O)NCc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 I18 compound treatment -0.241 -0.22 -0.52 0.3 0.309 0.85 -0.163 -0.127862694300518 -0.263414112744436 0.0394 0.0383 3065130 PK04_181176 Clc1ccc(cc1)N2C(SCC2=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 I19 compound treatment -0.257 -0.236 -0.55 -0.095 -0.0861 -0.24 -0.125 -0.0898626943005181 -0.185129071598951 -0.5638 -0.8935 3562010 PK04_181177 C[C@H]([C@H](OC(=O)[C@@H]1[C@H]2O[C@@]3(C=C2)[C@@H](N(C(=O)[C@@H]13)C(C)(C)C)C(=O)N(CC=C)Cc4ccccc4)c5ccccc5)N(C)C(=O)CCC=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 I20 compound treatment -0.167 -0.146 -0.34 -0.111 -0.102 -0.28 -0.105 -0.0698626943005181 -0.143926418364486 -0.4431 -0.951 3562012 PK04_181178 OC/C=C/c1cccc(c1)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 I21 mock treatment 0.1 0.121 0.28 -0.16 -0.151 -0.42 -0.2 -0.164862694300518 -0.339639021228197 -0.2712 -0.4466 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 I22 mock treatment -0.138 -0.117 -0.27 0.0 0.00894 0.02 -0.056 -0.0208626943005181 -0.0429799179400454 -0.1694 -0.6062 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 I23 compound treatment -0.647 -0.626 -1.47 -0.345 -0.336 -0.92 -0.296 -0.260862694300518 -0.537411756753631 -1.6935 -0.9309 3562014 PK04_181179 C[C@@H]1[C@H](OC(=O)[C@@H]2[C@H]3C(=O)N([C@@H]4C(=O)N(Cc5ccccc5)CC=C[C@]34O[C@@H]2/C=C/CCC(=O)N1C)C(C)(C)C)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 I24 compound treatment -0.2 -0.179 -0.42 0.053 0.0619 0.17 -0.13 -0.0948626943005181 -0.195429734907568 -0.2575 -0.5211 3215604 PK04_181180 O=C/1N(C(c2ccccc2)S(=O)(=O)\C1=C/c3ccc4ccccc4c3)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 J01 compound treatment -0.172 -0.151 -0.35 -0.062 -0.0531 -0.15 -0.24 -0.204862694300518 -0.422044327697128 -0.5328 -0.934 3562016 PK04_181181 COc1ccc(Br)c(C[n+]2ccccc2C)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 J02 compound treatment -0.207 -0.186 -0.44 -0.125 -0.116 -0.32 0.115 0.150137305699482 0.309302767214635 -0.258 -0.4139 3562017 PK04_181182 OCCCCCCO[C@H]1C[C@H]2C(=C[C@]1(Br)C(=O)[C@@]32CO3)Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 J03 compound treatment 0.259 0.28 0.66 -0.034 -0.0251 -0.07 0.171 0.206137305699482 0.424670196271138 0.5859 0.7445 3562019 PK04_181183 COc1ccc(Br)c(C[n+]2ccc3ccccc3c2C)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 J04 compound treatment -0.148 -0.127 -0.3 -0.059 -0.0501 -0.14 -0.083 -0.0478626943005181 -0.0986034998065738 -0.3087 -0.8996 3562020 PK04_181184 OCCCCO[C@H]1C[C@H]2C(=C[C@]1(Br)C(=O)[C@@]32CO3)Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 J05 mock treatment -0.393 -0.372 -0.87 0.136 0.145 0.4 -0.309 -0.273862694300518 -0.564193481356034 -0.6009 -0.5391 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 J06 mock treatment 0.208 0.229 0.54 -0.083 -0.0741 -0.2 -0.111 -0.0758626943005181 -0.156287214334825 0.1035 0.1733 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 J07 compound treatment -0.276 -0.255 -0.6 -0.182 -0.173 -0.48 0.714 0.749137305699482 1.54332223158688 0.2703 0.1569 3562022 PK04_181185 Cc1[n+](Cc2ccccc2)ccc3ccccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 J08 compound treatment -0.059 -0.0379 -0.09 -0.24 -0.231 -0.63 -0.062 -0.0268626943005181 -0.055340713910385 -0.45 -0.6992 3562023 PK04_181186 BrC1=C[C@@]2(Br)[C@H](C[C@@H]1[C@@]3(CO3)C2=O)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 J09 compound treatment 0.133 0.154 0.36 0.1 0.109 0.3 0.087 0.122137305699482 0.251619052686383 0.5274 0.9891 3562025 PK04_181187 COc1ccc(Br)c(C[n+]2cccc3cc(OC)ccc23)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 J10 compound treatment 0.133 0.154 0.36 0.273 0.282 0.77 -0.211 -0.175862694300518 -0.362300480507153 0.4474 0.4817 3562026 PK04_181188 COc1ccc(cc1OC)[C@H]2C[C@H]3C(=C[C@]2(Br)C(=O)[C@@]43CO4)Br 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 J11 compound treatment 0.118 0.139 0.33 -0.043 -0.0341 -0.09 0.211 0.246137305699482 0.507075502740069 0.4277 0.7003 3562028 PK04_181189 COc1ccc(Br)c(C[N+]2=C(C)CCC2)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 J12 compound treatment 0.278 0.299 0.7 0.08 0.0889 0.24 0.0 0.0351373056994819 0.072387511116458 0.5892 0.7872 3562029 PK04_181190 COc1ccc(CCNC(=O)[C@]2(CC(=O)N(Cc3ccccc3)[C@@H]2c4ccccc4)c5cc(ccc5F)[N+](=O)[O-])cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 J13 compound treatment -0.267 -0.246 -0.58 0.0 0.00894 0.02 0.048 0.0831373056994819 0.171273878879175 -0.2209 -0.3658 3562031 PK04_181191 COc1ccc(Br)c(CN2CCc3cc(OC)c(OC)cc3C2C#Cc4ccccc4)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 J14 compound treatment 0.174 0.195 0.46 0.0 0.00894 0.02 -0.038 -0.0028626943005181 -0.00589753002902641 0.2758 0.5999 3562032 PK04_181192 COc1ccc(CCNC(=O)[C@@]2(CC(=O)N(Cc3ccccc3)[C@@H]2c4ccccc4)c5cc(ccc5F)[N+](=O)[O-])cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 J15 compound treatment -0.206 -0.185 -0.43 0.176 0.185 0.51 -0.22 -0.184862694300518 -0.380841674462662 -0.1776 -0.2307 3562033 PK04_181193 COC(CN(Cc1cccc(OC)c1)S(=O)(=O)c2ccc(C)cc2)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 J16 compound treatment -0.278 -0.257 -0.6 -0.118 -0.109 -0.3 -0.103 -0.0678626943005181 -0.139806153041039 -0.6026 -0.8748 3562034 PK04_181194 COc1ccc(CCN2C(=O)C3(CC(=O)N(Cc4ccccc4)C3c5ccccc5)c6cc(ccc26)[N+](=O)[O-])cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 J17 compound treatment -0.16 -0.139 -0.33 0.0 0.00894 0.02 -0.216 -0.180862694300518 -0.372601143815769 -0.3896 -0.7851 3562035 PK04_181195 COc1ccc(C[N+]2=Cc3cc(OC)c(OC)cc3CC2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 J18 compound treatment -0.245 -0.224 -0.53 -0.143 -0.134 -0.37 -0.147 -0.111862694300518 -0.230451990156863 -0.6498 -0.9517 3562036 PK04_181196 C[C@@]1(CCc2ccccc2)C[C@@H](C[Si](C)(C)C(c3ccccc3)c4ccccc4)OO1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 J19 compound treatment -0.133 -0.112 -0.26 0.1 0.109 0.3 0.143 0.178137305699482 0.366986481742886 0.2327 0.4296 3562038 PK04_181197 COc1ccc(CN2CCc3cc(OC)c(OC)cc3C2C#Cc4ccccc4)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 J20 compound treatment 0.176 0.197 0.46 -0.13 -0.121 -0.33 -0.231 -0.195862694300518 -0.403503133741618 -0.1573 -0.225 3562039 PK04_181198 CCCCCCC1C[C@]2(CC[C@@H](CC2)C(C)(C)C)OO1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 J21 mock treatment 0.0 0.0211 0.05 0.409 0.418 1.15 -0.056 -0.0208626943005181 -0.0429799179400454 0.6669 0.5798 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 J22 mock treatment -0.133 -0.112 -0.26 0.545 0.554 1.52 0.088 0.123137305699482 0.253679185348106 0.8733 0.5579 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 J23 compound treatment -0.125 -0.104 -0.24 -0.056 -0.0471 -0.13 0.556 0.591137305699482 1.2178212710346 0.4874 0.3903 3562041 PK04_181199 COc1cc2CCN(CC=C)C(C#Cc3ccccc3)c2cc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 J24 compound treatment 0.0 0.0211 0.05 0.048 0.0569 0.16 -0.077 -0.0418626943005181 -0.0862427038362341 0.0692 0.3733 3562042 PK04_181200 Cc1ccc(cc1)C2C[C@]3(CC[C@@H](CC3)C(C)(C)C)OO2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 K01 compound treatment -0.087 -0.0659 -0.15 -0.111 -0.102 -0.28 -0.364 -0.328862694300518 -0.677500777750814 -0.6425 -0.8574 3562010 PK04_181201 C[C@H]([C@H](OC(=O)[C@@H]1[C@H]2O[C@@]3(C=C2)[C@@H](N(C(=O)[C@@H]13)C(C)(C)C)C(=O)N(CC=C)Cc4ccccc4)c5ccccc5)N(C)C(=O)CCC=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 K02 compound treatment -0.158 -0.137 -0.32 -0.118 -0.109 -0.3 0.0 0.0351373056994819 0.072387511116458 -0.3171 -0.7114 3215602 PK04_181202 Cc1c(NC(=O)/C(=C/c2ccc3ccccc3c2)/C#N)c(=O)n(c4ccccc4)n1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 K03 compound treatment -0.16 -0.139 -0.33 0.0 0.00894 0.02 -0.111 -0.0758626943005181 -0.156287214334825 -0.2647 -0.7291 3562044 PK04_181203 CC(C)(C)N1[C@@H](C(=O)N(CC=C)Cc2ccccc2)[C@]3(O[C@H]4C=C3)[C@H]([C@@H]4C(=O)O)C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 K04 compound treatment -0.37 -0.349 -0.82 -0.1 -0.0911 -0.25 -0.292 -0.256862694300518 -0.529171226106738 -0.9238 -0.9164 3562046 PK04_181204 COc1cccc(OC)c1/C=C/C=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 K05 compound treatment -0.198 -0.177 -0.42 0.0 0.00894 0.02 -0.107 -0.0718626943005181 -0.148046683687932 -0.3115 -0.7043 2065615 PK04_181205 COc1ccc(CN2[C@H]3C(=O)N(Cc4ccccc4)C/C=C/CCC(=O)N(C)[C@H](C)[C@H](OC(=O)[C@@H]5[C@H]6O[C@]3(C=C6)[C@H]5C2=O)c7ccccc7)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 K06 compound treatment 0.042 0.0631 0.15 0.143 0.152 0.42 -0.258 -0.222862694300518 -0.459126715608147 0.0617 0.0967 3562048 PK04_181206 Clc1ccc(cc1)N2C(c3ccccc3)S(=O)(=O)CC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 K07 mock treatment 0.256 0.277 0.65 0.0 0.00894 0.02 0.043 0.0781373056994819 0.160973215570559 0.4835 0.7196 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 K08 mock treatment -0.214 -0.193 -0.45 0.222 0.231 0.63 -0.115 -0.0798626943005181 -0.164527744981719 0.0094 0.0118 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 K09 compound treatment -0.067 -0.0459 -0.11 0.214 0.223 0.61 0.167 0.202137305699482 0.416429665624245 0.5318 0.7104 3562049 PK04_181207 CC(C)(C)N1[C@@H](C(=O)N(CC=C)Cc2ccccc2)[C@]3(O[C@H]4C=C3)[C@H]([C@@H]4C(=O)OCC=C)C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 K10 compound treatment 0.421 0.442 1.04 -0.08 -0.0711 -0.2 1.125 1.16013730569948 2.25505775967114 1.7897 0.7185 3562051 PK04_181208 Clc1cccc(c1)N2C(c3ccccc3)S(=O)(=O)CC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 K11 compound treatment 0.133 0.154 0.36 -0.037 -0.0281 -0.08 0.1 0.135137305699482 0.278400777288785 0.3255 0.7023 3562052 PK04_181209 CCCCCCN1[C@@H](C(=O)Nc2ccc(OC)cc2)[C@]3(O[C@H]4C=C3)[C@H]([C@@H]4C(=O)OCC)C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 K12 compound treatment 0.118 0.139 0.33 0.189 0.198 0.54 0.381 0.416137305699482 0.857298055233026 0.9979 0.9355 3562054 PK04_181210 O=C1CSCN1c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 K13 compound treatment 0.31 0.331 0.78 -0.059 -0.0501 -0.14 -0.375 -0.339862694300518 -0.70016223702977 -0.0339 -0.0321 3562052 PK04_181211 CCCCCCN1[C@@H](C(=O)Nc2ccc(OC)cc2)[C@]3(O[C@H]4C=C3)[C@H]([C@@H]4C(=O)OCC)C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 K14 compound treatment -0.308 -0.287 -0.67 -0.056 -0.0471 -0.13 0.0 0.0351373056994819 0.072387511116458 -0.4225 -0.6115 1951450 PK04_181212 Cc1c(N2C(SCC2=O)c3ccccc3)c(=O)n(c4ccccc4)n1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 K15 mock treatment -0.13 -0.109 -0.26 -0.2 -0.191 -0.52 -0.261 -0.225862694300518 -0.465307113593317 -0.7196 -0.9636 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 K16 mock treatment 0.091 0.112 0.26 0.037 0.0459 0.13 -0.097 -0.0618626943005181 -0.1274453570707 0.1516 0.4752 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 K17 compound treatment 0.061 0.0821 0.19 -0.226 -0.217 -0.6 -0.175 -0.139862694300518 -0.288135704685115 -0.3992 -0.5785 3562052 PK04_181213 CCCCCCN1[C@@H](C(=O)Nc2ccc(OC)cc2)[C@]3(O[C@H]4C=C3)[C@H]([C@@H]4C(=O)OCC)C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 K18 compound treatment 0.16 0.181 0.43 -0.037 -0.0281 -0.08 0.043 0.0781373056994819 0.160973215570559 0.2944 0.6374 3562055 PK04_181214 CN1C(SCC1=O)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 K19 compound treatment 0.0 0.0211 0.05 -0.208 -0.199 -0.55 -0.25 -0.214862694300518 -0.442645654314361 -0.5427 -0.7693 3562056 PK04_181215 COCOc1ccc2cc(Br)ccc2c1c3c(OCOC)ccc4cc(Br)ccc34 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 K20 compound treatment -0.357 -0.336 -0.79 0.033 0.0419 0.12 0.143 0.178137305699482 0.366986481742886 -0.1778 -0.2023 3562057 PK04_181216 O=C1CS(=O)(=O)CN1c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 K21 compound treatment -0.067 -0.0459 -0.11 0.133 0.142 0.39 -0.167 -0.131862694300518 -0.271654643391329 0.006 0.0124 3220192 PK04_181217 CC(CO)N1C2C(=O)N(Cc3ccccc3)CC=CC42OC5C=CCOC(=O)C5C4C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 K22 compound treatment 0.611 0.632 1.49 -0.037 -0.0281 -0.08 0.0 0.0351373056994819 0.072387511116458 0.8558 0.5741 3562058 PK04_181218 CN1C(c2ccccc2)S(=O)(=O)CC1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 K23 mock treatment 0.0 0.0211 0.05 0.148 0.157 0.43 0.0 0.0351373056994819 0.072387511116458 0.3195 0.7259 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 K24 mock treatment 0.0 0.0211 0.05 -0.239 -0.23 -0.63 0.158 0.193137305699482 0.397888471668735 -0.1066 -0.1424 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 L01 compound treatment 0.727 0.748 1.76 -0.05 -0.0411 -0.11 -0.125 -0.0898626943005181 -0.185129071598951 0.8441 0.476 3562059 PK04_181219 COc1cc2CC[N+](=Cc2cc1OC)Cc3ccc(Br)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 L02 compound treatment 0.13 0.151 0.36 -0.269 -0.26 -0.71 -0.048 -0.0128626943005181 -0.0264988566462592 -0.2226 -0.2788 3562060 PK04_181220 CCOC(=O)CCC1(C)C[C@]2(CC[C@@H](CC2)C(C)(C)C)OO1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 L03 compound treatment 0.364 0.385 0.91 0.286 0.295 0.81 0.143 0.178137305699482 0.366986481742886 1.2028 0.9473 3562062 PK04_181221 Cc1cc2ccccc2c[n+]1CCCC=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 L04 compound treatment 0.13 0.151 0.36 -0.102 -0.0931 -0.26 -0.116 -0.0808626943005181 -0.166587877643442 -0.0386 -0.0823 3562063 PK04_181222 CC1(CCc2ccccc2)CC(CO)OO1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 L05 compound treatment 0.25 0.271 0.64 0.027 0.0359 0.1 0.135 0.170137305699482 0.3505054204491 0.6276 0.8546 3562064 PK04_181223 COc1ccc(Br)c(C[n+]2cc3ccccc3cc2C)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 L06 compound treatment -0.077 -0.0559 -0.13 -0.026 -0.0171 -0.05 -0.073 -0.0378626943005181 -0.078002173189341 -0.148 -0.9256 3562065 PK04_181224 CC(C)(C)[C@H]1CC[C@]2(CC(C)(CC(C)(C)CO)OO2)CC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 L07 mock treatment -0.28 -0.259 -0.61 -0.286 -0.277 -0.76 0.0 0.0351373056994819 0.072387511116458 -0.7493 -0.7665 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 L08 mock treatment -0.045 -0.0239 -0.06 -0.103 -0.0941 -0.26 0.0 0.0351373056994819 0.072387511116458 -0.1399 -0.51 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 L09 compound treatment -0.421 -0.4 -0.94 -0.516 -0.507 -1.39 0.0 0.0351373056994819 0.072387511116458 -1.3057 -0.776 3562067 PK04_181225 CC1=[N+](C)C2C3CC=CC3C1c4ccccc24 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 L10 compound treatment 0.0 0.0211 0.05 -0.187 -0.178 -0.49 0.043 0.0781373056994819 0.160973215570559 -0.1609 -0.3109 3562068 PK04_181226 CC(C)(C)[C@H]1CC[C@]2(CC(C)(CCO)OO2)CC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 L11 compound treatment 0.056 0.0771 0.18 -0.314 -0.305 -0.84 0.185 0.220137305699482 0.453512053535264 -0.1174 -0.121 1006359 PK04_181227 Cc1cccc[n+]1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 L12 compound treatment 0.412 0.433 1.02 0.138 0.147 0.4 -0.034 0.00113730569948189 0.00234300061786669 0.8227 0.7507 3562070 PK04_181228 CC1(CCOCc2ccccc2)CC(C)(CCc3ccccc3)OO1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 L13 compound treatment 0.167 0.188 0.44 -0.238 -0.229 -0.63 0.083 0.118137305699482 0.24337852203949 0.0326 0.0404 3562071 PK04_181229 C[n+]1cc2ccccc2cc1C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 L14 compound treatment -0.1 -0.0789 -0.19 0.4 0.409 1.12 -0.08 -0.0448626943005181 -0.0924231018214039 0.4883 0.4273 3562072 PK04_181230 COc1ccc(CN/2C(C3CC3)c4ccccc4C\C2=N\P(=O)(Oc5ccccc5)Oc6ccccc6)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 L15 mock treatment -0.222 -0.201 -0.47 0.179 0.188 0.52 0.192 0.227137305699482 0.467932982167327 0.2955 0.3509 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 L16 mock treatment -0.24 -0.219 -0.51 0.048 0.0569 0.16 -0.184 -0.148862694300518 -0.306676898640624 -0.384 -0.62 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 L17 compound treatment 0.037 0.0581 0.14 0.226 0.235 0.65 -0.278 -0.242862694300518 -0.500329368842612 0.1628 0.1966 3562074 PK04_181231 CCCCOC1CC2[N+](=C(C)C1c3ccccc23)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 L18 compound treatment -0.179 -0.158 -0.37 -0.239 -0.23 -0.63 -0.053 -0.0178626943005181 -0.0367995199548755 -0.6006 -0.8182 3562075 PK04_181232 CCCCCCC1C[C@]2(CCC[C@@H](C)C2)OO1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 L19 compound treatment -0.065 -0.0439 -0.1 0.235 0.244 0.67 -0.058 -0.0228626943005181 -0.0471001832634919 0.3002 0.4416 3188663 PK04_181233 COC(=O)[C@H](Cc1ccccc1)N2CC(=C)[C@@H](/C=C/C=C)[C@@H]2[C@@H](O)Cc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 L20 compound treatment 0.13 0.151 0.36 -0.037 -0.0281 -0.08 0.12 0.155137305699482 0.319603430523251 0.3453 0.713 3562077 PK04_181234 CC1(CCO)CC(C)(CCc2ccccc2)OO1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 L21 compound treatment 0.158 0.179 0.42 0.063 0.0719 0.2 0.36 0.395137305699482 0.814035269336837 0.8274 0.8824 3070955 PK04_181235 COC(=O)[C@H](Cc1ccccc1)N2CC(C)(OC)O[C@@H](Cc3ccccc3)[C@H]2/C=C/C4CC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 L22 compound treatment 0.13 0.151 0.36 0.161 0.17 0.47 -0.292 -0.256862694300518 -0.529171226106738 0.1693 0.2143 3562078 PK04_181236 COC(=O)CC1(C)CC(C)(CCc2ccccc2)OO1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 L23 mock treatment 0.389 0.41 0.96 0.259 0.268 0.74 0.357 0.392137305699482 0.807854871351667 1.4485 0.9936 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 L24 mock treatment 0.0 0.0211 0.05 -0.091 -0.0821 -0.23 1.622 1.65713730569948 2.63529587856826 1.42 0.5368 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 M01 compound treatment -0.179 -0.158 -0.37 -0.111 -0.102 -0.28 -0.143 -0.107862694300518 -0.22221145950997 -0.5046 -0.9785 3562079 PK04_181237 CC(C)(C)N1[C@H]2C(=O)N(Cc3ccccc3)C/C=C\COC(=O)[C@@H]4[C@H]5O[C@]2(C=C5)[C@H]4C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 M02 compound treatment 0.375 0.396 0.93 0.353 0.362 0.99 0.061 0.0961373056994819 0.198055603481578 1.2265 0.8906 3562081 PK04_181238 Clc1ccccc1/C=C/C=C\2/C(=O)N(CS2(=O)=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 M03 compound treatment -0.138 -0.117 -0.27 -0.111 -0.102 -0.28 -0.067 -0.0318626943005181 -0.0656413772190014 -0.3586 -0.9005 3562049 PK04_181239 CC(C)(C)N1[C@@H](C(=O)N(CC=C)Cc2ccccc2)[C@]3(O[C@H]4C=C3)[C@H]([C@@H]4C(=O)OCC=C)C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 M04 compound treatment -0.16 -0.139 -0.33 -0.295 -0.286 -0.79 0.0 0.0351373056994819 0.072387511116458 -0.6006 -0.7031 3562083 PK04_181240 CN1C(c2ccccc2)S(=O)(=O)/C(=C\C=C\c3ccccc3Cl)/C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 M05 compound treatment 1.0 1.02 2.4 0.655 0.664 1.82 -0.151 -0.115862694300518 -0.238692520803756 2.3024 0.7609 3562085 PK04_181241 CCOC(=O)[C@@H]1[C@H]2O[C@@]3(C=C2)[C@@H](N(CCCCCCO)C(=O)[C@@H]13)C(=O)NCc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 M06 compound treatment -0.25 -0.229 -0.54 -0.108 -0.0991 -0.27 -0.169 -0.133862694300518 -0.275774908714775 -0.6272 -0.9455 1053847 PK04_181242 O=C1CSC(N1c2ccccc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 M07 compound treatment 0.089 0.11 0.26 -0.1 -0.0911 -0.25 -0.074 -0.0388626943005181 -0.0800623058510643 -0.0411 -0.1114 3562085 PK04_181243 CCOC(=O)[C@@H]1[C@H]2O[C@@]3(C=C2)[C@@H](N(CCCCCCO)C(=O)[C@@H]13)C(=O)NCc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 M08 compound treatment -0.25 -0.229 -0.54 0.0 0.00894 0.02 0.017 0.0521373056994819 0.107409766365754 -0.2347 -0.427 3562087 PK04_181244 COc1ccccc1/C=C/C=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 M09 mock treatment 0.0 0.0211 0.05 0.318 0.327 0.9 0.175 0.210137305699482 0.432910726918031 0.7973 0.7985 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 M10 mock treatment -0.192 -0.171 -0.4 -0.069 -0.0601 -0.17 0.304 0.339137305699482 0.698667840280333 0.076 0.0924 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 M11 compound treatment -0.5 -0.479 -1.13 -0.143 -0.134 -0.37 1.368 1.40313730569948 2.45912169366125 0.5567 0.2039 3562085 PK04_181245 CCOC(=O)[C@@H]1[C@H]2O[C@@]3(C=C2)[C@@H](N(CCCCCCO)C(=O)[C@@H]13)C(=O)NCc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 M12 compound treatment 0.3 0.321 0.76 0.053 0.0619 0.17 0.056 0.0911373056994819 0.187754940172961 0.6428 0.8067 3562088 PK04_181246 O=C1CS(=O)(=O)C(N1c2ccccc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 M13 mock treatment 0.0 0.0211 0.05 0.167 0.176 0.48 -0.129 -0.0938626943005181 -0.193369602245844 0.1962 0.375 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 M14 mock treatment -0.039 -0.0179 -0.04 0.125 0.134 0.37 0.056 0.0911373056994819 0.187754940172961 0.2966 0.7142 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 M15 compound treatment -0.067 -0.0459 -0.11 -0.13 -0.121 -0.33 0.0 0.0351373056994819 0.072387511116458 -0.2126 -0.5952 3562089 PK04_181247 CCCCCNC(=O)[C@@H]1N(C(=O)[C@H]2[C@@H]([C@H]3O[C@@]12C=C3)C(=O)OCC)c4ccccc4Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 M16 compound treatment 0.15 0.171 0.4 -0.227 -0.218 -0.6 -0.161 -0.125862694300518 -0.259293847420989 -0.2632 -0.3432 2118235 PK04_181248 [O-][N+](=O)c1cccc(/C=C/C=O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 M17 compound treatment -0.182 -0.161 -0.38 -0.125 -0.116 -0.32 -0.034 0.00113730569948189 0.00234300061786669 -0.4013 -0.8108 3562089 PK04_181249 CCCCCNC(=O)[C@@H]1N(C(=O)[C@H]2[C@@H]([C@H]3O[C@@]12C=C3)C(=O)OCC)c4ccccc4Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 M18 compound treatment -0.118 -0.0969 -0.23 -0.306 -0.297 -0.82 0.0 0.0351373056994819 0.072387511116458 -0.561 -0.6596 3562090 PK04_181250 CC(C)Cc1ccc(/C=C/C=O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 M19 compound treatment 0.048 0.0691 0.16 0.143 0.152 0.42 -0.271 -0.235862694300518 -0.485908440210549 0.0544 0.0823 3561852 PK04_181251 CCOC(=O)C1C2OC3(C=C2)C(N(C(=O)C13)C(C)(C)C)C(=O)N(CC=C)Cc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 M20 compound treatment 0.381 0.402 0.95 -0.136 -0.127 -0.35 -0.139 -0.103862694300518 -0.213970928863077 0.2211 0.2145 3215597 PK04_181252 COc1ccccc1/C=C/C=C\2/C(=O)N(C(c3cccc(c3)[N+](=O)[O-])S2(=O)=O)c4cc(C)cc(C)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 M21 compound treatment -0.053 -0.0319 -0.08 -0.087 -0.0781 -0.21 -0.259 -0.223862694300518 -0.46118684826987 -0.4334 -0.843 3562092 PK04_181253 O=C1C2C3C(OC42C=CCN(Cc5ccccc5)C(=O)C4N1C6CCCCC6)C=CCOC3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 M22 compound treatment 0.65 0.671 1.58 0.042 0.0509 0.14 -0.045 -0.0098626943005181 -0.0203184586610893 0.9806 0.6186 3562093 PK04_181254 CCOc1ccc(cc1)N2C(c3ccccc3)S(=O)(=O)CC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 M23 compound treatment -0.6 -0.579 -1.36 -0.364 -0.355 -0.98 -0.333 -0.297862694300518 -0.613636665237392 -1.7038 -0.955 3562094 PK04_181255 O=C1C2C3C4OC2(C=C4)C(N1C5CCCCC5)C(=O)N(Cc6ccccc6)CCCCOC3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 M24 compound treatment -0.105 -0.0839 -0.2 -0.105 -0.0961 -0.26 -0.105 -0.0698626943005181 -0.143926418364486 -0.3494 -0.9716 3562095 PK04_181256 Cc1cc(C)cc(c1)N2C(c3ccccc3)S(=O)(=O)CC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 N01 compound treatment -0.179 -0.158 -0.37 -0.067 -0.0581 -0.16 -0.125 -0.0898626943005181 -0.185129071598951 -0.4134 -0.9299 3188533 PK04_181257 O=C1O[C@@H](Cc2ccccc2)[C@@H](/C=C/C3CC3)N(CC#C)[C@H]1Cc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 N02 compound treatment -0.261 -0.24 -0.56 -0.056 -0.0471 -0.13 0.533 0.568137305699482 1.17043821981496 0.2753 0.2108 3562096 PK04_181258 CC1(CCc2ccccc2)CC(C)(CC(=O)O)OO1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 N03 compound treatment -0.043 -0.0219 -0.05 -0.062 -0.0531 -0.15 -0.345 -0.309862694300518 -0.638358257178072 -0.4824 -0.7345 3562097 PK04_181259 C=C/C=C/[C@H]1[C@@H]2[C@H](Cc3ccccc3)OC(=O)[C@H](Cc4ccccc4)N2CC1=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 N04 compound treatment -0.346 -0.325 -0.76 0.125 0.134 0.37 -0.271 -0.235862694300518 -0.485908440210549 -0.5093 -0.521 3562099 PK04_181260 CC1(CCOCc2ccccc2)CC(C)(COCc3ccccc3)OO1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 N05 compound treatment 0.222 0.243 0.57 -0.125 -0.116 -0.32 -0.12 -0.0848626943005181 -0.174828408290335 0.0452 0.0666 3562100 PK04_181261 Cn1c(=O)n2[C@H]3[C@@H]4[C@H](Cc5ccccc5)OC(=O)[C@H](Cc6ccccc6)N4CC3=C[C@@H](C7CC7)n2c1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 N06 compound treatment -0.568 -0.547 -1.29 0.0 0.00894 0.02 -0.238 -0.202862694300518 -0.417924062373681 -0.9699 -0.7169 3562102 PK04_181262 C[C@@H]1CCC[C@]2(CC(C)(CCOCc3ccccc3)OO2)C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 N07 compound treatment -0.133 -0.112 -0.26 -0.04 -0.0311 -0.09 -0.111 -0.0758626943005181 -0.156287214334825 -0.2915 -0.9172 3562104 PK04_181263 O=C1O[C@@H](Cc2ccccc2)[C@H]3[C@@H]4C=CCCC=C4CN3[C@H]1Cc5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 N08 compound treatment 0.0 0.0211 0.05 -0.107 -0.0981 -0.27 -0.125 -0.0898626943005181 -0.185129071598951 -0.2338 -0.707 3562106 PK04_181264 CC1(C)O[C@]2(C)CC[C@@H]1OO2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 N09 mock treatment 0.0 0.0211 0.05 0.148 0.157 0.43 -0.125 -0.0898626943005181 -0.185129071598951 0.1708 0.3619 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 N10 mock treatment -0.062 -0.0409 -0.1 -0.042 -0.0331 -0.09 -0.237 -0.201862694300518 -0.415863929711958 -0.3481 -0.7976 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 N11 compound treatment 0.063 0.0841 0.2 -0.083 -0.0741 -0.2 0.211 0.246137305699482 0.507075502740069 0.2895 0.4982 3188666 PK04_181265 COC(=O)[C@H](Cc1ccccc1)N2CC3=C[C@@H](C4CC4)n5n([C@H]3[C@@H]2[C@@H](O)Cc6ccccc6)c(=O)n(C)c5=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 N12 compound treatment 0.0 0.0211 0.05 -0.087 -0.0781 -0.21 0.061 0.0961373056994819 0.198055603481578 0.0192 0.0648 3562108 PK04_181266 CC[C@]1(CC[C@@H]2OO1)OC2(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 N13 mock treatment 0.214 0.235 0.55 0.0 0.00894 0.02 0.0 0.0351373056994819 0.072387511116458 0.3753 0.6722 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 N14 mock treatment -0.12 -0.0989 -0.23 0.059 0.0679 0.19 -0.103 -0.0678626943005181 -0.139806153041039 -0.1072 -0.3255 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 N15 compound treatment -0.043 -0.0219 -0.05 0.0 0.00894 0.02 -0.243 -0.207862694300518 -0.428224725682298 -0.2628 -0.6082 3188536 PK04_181267 O=C1O[C@H](Cc2ccccc2)[C@H](/C=C/C3CC3)N(CC#C)[C@H]1Cc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 N16 compound treatment 1.08 1.1 2.49 -0.059 -0.0501 -0.14 -0.2 -0.164862694300518 -0.339639021228197 1.1648 0.462 3562110 PK04_181268 CCC[C@]1(CC[C@@H]2OO1)OC2(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 N17 compound treatment -0.079 -0.0579 -0.14 -0.19 -0.181 -0.5 -0.36 -0.324862694300518 -0.669260247103921 -0.7522 -0.8903 3188535 PK04_181269 COC(=O)[C@H](Cc1ccccc1)N2CC(=C)[C@H](/C=C/C=C)[C@H]2[C@H](O)Cc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 N18 compound treatment -0.489 -0.468 -1.1 0.1 0.109 0.3 0.217 0.252137305699482 0.519436298710409 -0.1628 -0.1299 3562112 PK04_181270 CC1(C)O[C@]2(CCc3ccccc3)CC[C@@H]1OO2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 N19 compound treatment -0.158 -0.137 -0.32 -0.217 -0.208 -0.57 0.061 0.0961373056994819 0.198055603481578 -0.4016 -0.586 3070940 PK04_181271 COC(=O)[C@H](Cc1ccccc1)N2CC(=C[C@H]2[C@H](O)Cc3ccccc3)/C=C/C4CC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 N20 compound treatment 0.357 0.378 0.89 0.095 0.104 0.29 0.063 0.0981373056994819 0.202175868805024 0.7952 0.8319 3562114 PK04_181272 ONC(=O)CCCCCCC(=O)Nc1ccc(cc1)C2OC(CSc3nc(c(o3)c4ccccc4)c5ccccc5)CC(O2)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 N21 compound treatment -0.214 -0.193 -0.45 0.208 0.217 0.6 0.074 0.109137305699482 0.22483732808398 0.212 0.271 3188534 PK04_181273 COC(=O)[C@H](Cc1ccccc1)N2CC3=CCCC=C[C@@H]3[C@H]2[C@H](O)Cc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 N22 compound treatment -0.235 -0.214 -0.5 -0.2 -0.191 -0.52 0.238 0.273137305699482 0.562699084606597 -0.2687 -0.2923 3562115 PK04_181274 CC(C)(C)[C@H]1CC[C@]2(CC(C[Si](C)(C)C)OO2)CC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 N23 compound treatment 0.0 0.0211 0.05 -0.167 -0.158 -0.43 0.0 0.0351373056994819 0.072387511116458 -0.1803 -0.4069 3562117 PK04_181275 COC(=O)[C@H](Cc1ccccc1)N2CC3=C[C@H](C4CC4)n5n([C@@H]3[C@H]2[C@H](O)Cc6ccccc6)c(=O)n(C)c5=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 N24 compound treatment 0.0 0.0211 0.05 0.13 0.139 0.38 0.056 0.0911373056994819 0.187754940172961 0.3575 0.8346 1004341 PK04_181276 c1ccc2cnccc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 O01 compound treatment -0.095 -0.0739 -0.17 -0.059 -0.0501 -0.14 -0.115 -0.0798626943005181 -0.164527744981719 -0.2747 -0.9953 3562118 PK04_181277 CCOC(=O)[C@H]1C2OC3(C=C2)[C@H](N(C(=O)[C@H]13)c4cccc(Cl)c4CO)C(=O)NCc5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 O02 compound treatment 0.381 0.402 0.95 -0.053 -0.0441 -0.12 0.048 0.0831373056994819 0.171273878879175 0.5751 0.5936 3562120 PK04_181278 CCOc1ccc(cc1)N2C(c3ccccc3)S(=O)(=O)/C(=C\C=C\c4ccccc4OC)/C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 O03 compound treatment -0.052 -0.0309 -0.07 0.053 0.0619 0.17 0.365 0.400137305699482 0.824335932645453 0.5323 0.63 3562122 PK04_181279 C[C@@H]1[C@H](OC(=O)[C@@H]2[C@H]3O[C@]4(C=C3)[C@H]2C(=O)N([C@H]4C(=O)N(Cc5ccccc5)C/C=C/CCC(=O)N1C)C(C)(C)C)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 O04 compound treatment -0.12 -0.0989 -0.23 0.188 0.197 0.54 -0.229 -0.193862694300518 -0.399382868418172 -0.0525 -0.0737 3562124 PK04_181280 COc1ccccc1/C=C/C=C\2/C(=O)N(C(c3cccc(c3)[N+](=O)[O-])S2(=O)=O)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 O05 compound treatment 0.208 0.229 0.54 -0.216 -0.207 -0.57 -0.163 -0.127862694300518 -0.263414112744436 -0.1694 -0.2049 3562122 PK04_181281 C[C@@H]1[C@H](OC(=O)[C@@H]2[C@H]3O[C@]4(C=C3)[C@H]2C(=O)N([C@H]4C(=O)N(Cc5ccccc5)C/C=C/CCC(=O)N1C)C(C)(C)C)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 O06 compound treatment 0.577 0.598 1.41 0.269 0.278 0.76 -0.074 -0.0388626943005181 -0.0800623058510643 1.2071 0.753 3562126 PK04_181282 COc1ccccc1/C=C/C=C\2/C(=O)N(C(c3ccccc3)S2(=O)=O)c4cc(C)cc(C)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 O07 compound treatment 0.0 0.0211 0.05 0.0 0.00894 0.02 -0.13 -0.0948626943005181 -0.195429734907568 -0.07 -0.3444 3562128 PK04_181283 CCCCN1CC=C[C@@]23O[C@@H]4/C=C/CCC(=O)N(C)[C@H](C)[C@H](OC(=O)[C@@H]4[C@H]3C(=O)N([C@@H]2C1=O)C(C)(C)C)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 O08 compound treatment 0.0 0.0211 0.05 -0.154 -0.145 -0.4 -0.25 -0.214862694300518 -0.442645654314361 -0.457 -0.7646 3215600 PK04_181284 COc1ccccc1/C=C/C=C\2/C(=O)N(C(c3ccccc3)S2(=O)=O)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 O09 compound treatment 0.188 0.209 0.49 0.0 0.00894 0.02 0.111 0.146137305699482 0.301062236567742 0.472 0.8177 3562128 PK04_181285 CCCCN1CC=C[C@@]23O[C@@H]4/C=C/CCC(=O)N(C)[C@H](C)[C@H](OC(=O)[C@@H]4[C@H]3C(=O)N([C@@H]2C1=O)C(C)(C)C)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 O10 compound treatment 0.05 0.0711 0.17 0.033 0.0419 0.12 0.278 0.313137305699482 0.645104391075528 0.5356 0.7919 3562130 PK04_181286 OCCSCC(O)CC(O)c1ccccc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 O11 mock treatment 0.063 0.0841 0.2 -0.077 -0.0681 -0.19 -0.111 -0.0758626943005181 -0.156287214334825 -0.084 -0.2674 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 O12 mock treatment 0.063 0.0841 0.2 -0.095 -0.0861 -0.24 -0.111 -0.0758626943005181 -0.156287214334825 -0.1125 -0.3255 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 O13 compound treatment 0.278 0.299 0.7 0.111 0.12 0.33 -0.048 -0.0128626943005181 -0.0264988566462592 0.5812 0.7476 3561848 PK04_181287 CCCCCN1C/C=C/CCC(=O)N(C)[C@H](C)[C@H](OC(=O)[C@@H]2[C@H]3O[C@]4(C=C3)[C@H]2C(=O)N([C@H]4C1=O)c5ccccc5Cl)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 O14 compound treatment 0.269 0.29 0.68 0.0 0.00894 0.02 -0.083 -0.0478626943005181 -0.0986034998065738 0.3513 0.5091 3562131 PK04_181288 OC(CSc1ccncc1)CC(O)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 O15 compound treatment -0.208 -0.187 -0.44 0.0 0.00894 0.02 0.676 0.711137305699482 1.46503719044139 0.6062 0.3963 3562132 PK04_181289 C[C@H](C(O)c1ccccc1)N(C)C(=O)CCC=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 O16 compound treatment -0.129 -0.108 -0.25 -0.175 -0.166 -0.46 0.0 0.0351373056994819 0.072387511116458 -0.3682 -0.6985 3562134 PK04_181290 COC(=O)CCCCCCC(=O)Nc1ccc(C=O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 O17 compound treatment -0.1 -0.0789 -0.19 -0.129 -0.12 -0.33 -0.224 -0.188862694300518 -0.389082205109555 -0.5222 -0.9621 3562132 PK04_181291 C[C@H](C(O)c1ccccc1)N(C)C(=O)CCC=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 O18 compound treatment 0.4 0.421 0.99 0.0 0.00894 0.02 0.036 0.0711373056994819 0.146552286938496 0.6708 0.6696 3562135 PK04_181292 COC(=O)CCCCCCC(=O)Nc1ccc(cc1)C2OC(CSc3ccccn3)CC(O2)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 O19 compound treatment 0.111 0.132 0.31 -0.16 -0.151 -0.42 -0.158 -0.122862694300518 -0.253113449435819 -0.2063 -0.3576 3561921 PK04_181293 COc1ccc(CN2[C@@H](C(=O)N(CC=C)Cc3ccccc3)[C@]4(O[C@H]5C=C4)[C@H]([C@@H]5C(=O)OC([C@@H](C)N(C)C(=O)CCC=C)c6ccccc6)C2=O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 O20 compound treatment 0.133 0.154 0.36 -0.2 -0.191 -0.52 0.4 0.435137305699482 0.896440575805768 0.4238 0.3852 3562136 PK04_181294 COC(=O)CCCCCCC(=O)Nc1ccc(cc1)C2OC(CSc3nc4ccccc4s3)CC(O2)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 O21 compound treatment 0.2 0.221 0.52 0.129 0.138 0.38 0.15 0.185137305699482 0.381407410374949 0.7394 0.9883 3561921 PK04_181295 COc1ccc(CN2[C@@H](C(=O)N(CC=C)Cc3ccccc3)[C@]4(O[C@H]5C=C4)[C@H]([C@@H]5C(=O)OC([C@@H](C)N(C)C(=O)CCC=C)c6ccccc6)C2=O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 O22 compound treatment 2.529 2.55 3.49 2.276 2.28 3.92 2.647 2.68213730569948 3.11657765523399 6.0788 0.9956 3562137 PK04_181296 OC(CC=C)c1ccc(cc1)[N+](=O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 O23 compound treatment -0.059 -0.0379 -0.09 -0.059 -0.0501 -0.14 -0.053 -0.0178626943005181 -0.0367995199548755 -0.1521 -0.9056 3561921 PK04_181297 COc1ccc(CN2[C@@H](C(=O)N(CC=C)Cc3ccccc3)[C@]4(O[C@H]5C=C4)[C@H]([C@@H]5C(=O)OC([C@@H](C)N(C)C(=O)CCC=C)c6ccccc6)C2=O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 O24 compound treatment -0.25 -0.229 -0.54 -0.059 -0.0501 -0.14 -0.114 -0.0788626943005181 -0.162467612319995 -0.4841 -0.8361 3562138 PK04_181298 CC(C)(C)OC(=O)OC(CC=C)c1ccccc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 P01 compound treatment 0.0 0.0211 0.05 0.05 0.0589 0.16 -0.115 -0.0798626943005181 -0.164527744981719 0.0272 0.1152 3562139 PK04_181299 COC(=O)C1(CCCCC1)N2CC3=CCCC=C[C@H]3[C@@H]2[C@@H](O)Cc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 P02 compound treatment -0.056 -0.0349 -0.08 0.462 0.471 1.29 -0.148 -0.112862694300518 -0.232512122818587 0.5655 0.4293 1015751 PK04_181300 Cc1ccncc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 P03 compound treatment -0.038 -0.0169 -0.04 0.074 0.0829 0.23 -0.081 -0.0458626943005181 -0.0944832344831272 0.0541 0.2165 3562141 PK04_181301 COC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](N(CC#C)[C@H](/C=C/C3CC3)[C@@H](O)Cc4ccccc4)C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 P04 compound treatment 0.138 0.159 0.37 0.105 0.114 0.31 0.205 0.240137305699482 0.494714706769729 0.6825 0.9822 3562143 PK04_181302 COc1cc2CCN(=Cc2cc1OC)Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 P05 compound treatment -0.194 -0.173 -0.41 0.122 0.131 0.36 -0.37 -0.334862694300518 -0.689861573721153 -0.4254 -0.4845 3562144 PK04_181303 COC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](N3CC4=CCCC=C[C@H]4[C@@H]3[C@@H](O)Cc5ccccc5)C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 P06 compound treatment 0.059 0.0801 0.19 0.029 0.0379 0.1 0.304 0.339137305699482 0.698667840280333 0.5724 0.7829 1024512 PK04_181304 COc1cc2CCN=C(C)c2cc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 P07 compound treatment 0.065 0.0861 0.2 -0.194 -0.185 -0.51 -0.087 -0.0518626943005181 -0.106844030453467 -0.2383 -0.4273 3562146 PK04_181305 O=C1O[C@@H](Cc2ccccc2)[C@H]3[C@@H]4C=CCCC=C4CN3C51CCCCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 P08 compound treatment 0.136 0.157 0.37 -0.133 -0.124 -0.34 -0.171 -0.135862694300518 -0.279895174038222 -0.145 -0.252 3562148 PK04_181306 COc1cc2CC(C)N(=Cc2cc1OC)Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 P09 compound treatment 0.111 0.132 0.31 0.0 0.00894 0.02 -0.231 -0.195862694300518 -0.403503133741618 -0.0393 -0.0771 3562149 PK04_181307 COC(=O)C1(CCCC1)N(CC#C)[C@H](/C=C/C2CC2)[C@@H](O)Cc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 P10 compound treatment -0.111 -0.0899 -0.21 -0.143 -0.134 -0.37 -0.231 -0.195862694300518 -0.403503133741618 -0.5677 -0.9691 1003512 PK04_181308 C[n+]1ccc2ccccc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 P11 mock treatment 0.0 0.0211 0.05 -0.061 -0.0521 -0.14 -0.029 0.0061373056994819 0.0126436639264831 -0.0466 -0.3067 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 P12 mock treatment -0.048 -0.0269 -0.06 0.133 0.142 0.39 -0.273 -0.237862694300518 -0.490028705533996 -0.0943 -0.1497 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 P13 compound treatment 0.036 0.0571 0.13 0.286 0.295 0.81 0.043 0.0781373056994819 0.160973215570559 0.6384 0.7626 3562151 PK04_181309 COC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](N3C[C@](C)(OC)O[C@@H](Cc4ccccc4)[C@H]3/C=C/C5CC5)C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 P14 compound treatment 0.042 0.0631 0.15 -0.185 -0.176 -0.48 0.037 0.0721373056994819 0.148612419600219 -0.1078 -0.2043 1009497 PK04_181310 Cc1cc[n+](C)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 P15 compound treatment 0.083 0.104 0.24 0.276 0.285 0.78 -0.176 -0.140862694300518 -0.290195837346838 0.4259 0.4894 3562153 PK04_181311 COC(=O)[C@@H]1N[C@H](SC1(C)C)[C@@H]2N(CC#C)[C@H](/C=C/C3CC3)[C@H](Cc4ccccc4)OC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 P16 compound treatment 0.219 0.24 0.56 -0.133 -0.124 -0.34 0.242 0.277137305699482 0.57093961525349 0.459 0.526 1023898 PK04_181312 COc1cc2CC[N+](=Cc2cc1OC)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 P17 compound treatment -0.257 -0.236 -0.55 -0.021 -0.0121 -0.03 -0.053 -0.0178626943005181 -0.0367995199548755 -0.3607 -0.6475 3562155 PK04_181313 COC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](N3CC(=C[C@@H]3[C@@H](O)Cc4ccccc4)/C=C/C5CC5)C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 P18 compound treatment 0.688 0.709 1.67 0.116 0.125 0.34 0.098 0.133137305699482 0.274280511965339 1.3197 0.765 1071838 PK04_181314 COc1cc2CC[N+](=C(C)c2cc1OC)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 P19 compound treatment -0.156 -0.135 -0.32 -0.057 -0.0481 -0.13 -0.08 -0.0448626943005181 -0.0924231018214039 -0.3128 -0.8789 3562157 PK04_181315 O=C1O[C@@H](Cc2ccccc2)[C@@H](/C=C/C3CC3)N(CC#C)C41CCCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 P20 compound treatment 0.115 0.136 0.32 -0.343 -0.334 -0.92 -0.036 -8.62694300518101E-4 -0.00177726470557985 -0.3461 -0.356 1023900 PK04_181316 COc1cc2CC(C)[N+](=Cc2cc1OC)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 P21 compound treatment -0.316 -0.295 -0.69 -0.222 -0.213 -0.59 -0.4 -0.364862694300518 -0.751665553572852 -1.1725 -0.9949 3562159 PK04_181317 COC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](N3CC4=C[C@@H](C5CC5)n6n(C4[C@@H]3[C@@H](O)Cc7ccccc7)c(=O)n(C)c6=O)C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 P22 compound treatment 0.235 0.256 0.6 -0.147 -0.138 -0.38 -0.077 -0.0418626943005181 -0.0862427038362341 0.0791 0.1102 1107245 PK04_181318 COc1ccc(C[n+]2ccc3ccccc3c2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 P23 compound treatment -0.238 -0.217 -0.51 -0.143 -0.134 -0.37 -0.486 -0.450862694300518 -0.928836962481053 -1.0435 -0.9301 3562161 PK04_181319 CC(=CCc1cc(/C=C/2\OC(=O)C(=C2O)c3cc4CCC(C)(C)Oc4cc3O)ccc1O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2181 P24 compound treatment 0.15 0.171 0.4 0.188 0.197 0.54 -0.207 -0.171862694300518 -0.35405994986026 0.3404 0.4469 3562163 PK04_181320 COc1ccc(C[n+]2ccc(C)cc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 A01 compound treatment -0.467 -0.446 -1.05 0.235 0.244 0.67 -0.171 -0.135862694300518 -0.279895174038222 -0.3802 -0.298 3188923 BCB03_000640 COCC1=C([C@H](O)CCc2ccccc2)[C@H](CO)n3n(C1)c(=O)n(c4ccccc4)c3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 A02 compound treatment 0.167 0.188 0.44 -0.056 -0.0471 -0.13 0.077 0.112137305699482 0.23101772606915 0.3142 0.6093 3563114 BCB03_000641 COC(=O)C1=CN(Cc2ccc(OC)cc2)C(C)c3ccccc3C=C1C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 A03 compound treatment 0.22 0.241 0.57 0.188 0.197 0.54 0.02 0.0551373056994819 0.113590164350924 0.7055 0.8906 3071127 BCB03_000642 OC[C@H]1C(=C(COc2ccccc2)Cn3n1c(=O)n(c4ccccc4)c3=O)[C@H](O)CCc5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 A04 compound treatment -0.222 -0.201 -0.47 0.038 0.0469 0.13 0.15 0.185137305699482 0.381407410374949 0.0218 0.0352 3563115 BCB03_000643 CCOC(=O)C1=C2C(ON1)N(Cc3ccc(OC)cc3)C(C)c4ccccc24 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 A05 compound treatment -0.077 -0.0559 -0.13 0.033 0.0419 0.12 0.692 0.727137305699482 1.49799931302896 0.8555 0.5673 3071425 BCB03_000644 CCCC[C@@H](O)C1=C(C)Cn2n([C@H]1CO)c(=O)n(c3ccccc3)c2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 A06 compound treatment 0.176 0.197 0.46 -0.037 -0.0281 -0.08 -0.119 -0.0838626943005181 -0.172768275628612 0.1235 0.2465 3563116 BCB03_000645 COc1ccc(CN/2C(C)c3ccccc3C\C2=N\P(=O)(Oc4ccccc4)Oc5ccccc5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 A07 compound treatment 0.368 0.389 0.92 -0.217 -0.208 -0.57 0.0 0.0351373056994819 0.072387511116458 0.2402 0.2221 3215868 BCB03_000646 CCCC[C@@H](O)C1=C(COC)Cn2n([C@H]1CO)c(=O)n(c3ccccc3)c2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 A08 compound treatment 0.19 0.211 0.5 -0.048 -0.0391 -0.11 0.083 0.118137305699482 0.24337852203949 0.3653 0.6484 3563118 BCB03_000647 COc1ccc(CN2CCc3ccccc3C2C)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 A09 compound treatment 0.45 0.471 1.11 0.0 0.00894 0.02 -0.261 -0.225862694300518 -0.465307113593317 0.3854 0.3206 3215866 BCB03_000648 CCCC[C@@H](O)C1=C(COc2ccccc2)Cn3n([C@H]1CO)c(=O)n(c4ccccc4)c3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 A10 compound treatment 0.0 0.0211 0.05 0.042 0.0509 0.14 -0.08 -0.0448626943005181 -0.0924231018214039 0.0561 0.3209 3563119 BCB03_000649 COC(=O)C1=CN(Cc2ccc(OC)cc2)C(C=C)c3ccccc3C=C1C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 A11 compound treatment -0.102 -0.0809 -0.19 -0.308 -0.299 -0.82 -0.136 -0.100862694300518 -0.207790530877907 -0.7042 -0.8107 3070999 BCB03_000650 COCC1=C([C@H](O)CCc2ccccc2)[C@H](CO)[C@H]3[C@@H](C1)C(=O)N(Cc4ccccc4)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 A12 compound treatment 0.278 0.299 0.7 -0.053 -0.0441 -0.12 0.0 0.0351373056994819 0.072387511116458 0.3782 0.5269 3563120 BCB03_000651 CCOC(=O)C1=C2C(ON1)N(Cc3ccc(OC)cc3)C(C=C)c4ccccc24 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 A13 mock treatment 0.024 0.0451 0.11 0.167 0.176 0.48 0.152 0.187137305699482 0.385527675698396 0.563 0.8973 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 A14 mock treatment 0.0 0.0211 0.05 -0.097 -0.0881 -0.24 0.448 0.483137305699482 0.995326943568485 0.4636 0.4521 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 A15 compound treatment 0.196 0.217 0.51 0.063 0.0719 0.2 -0.086 -0.0508626943005181 -0.104783897791744 0.3485 0.625 3071000 BCB03_000652 OC[C@@H]1[C@H]2[C@@H](CC(=C1[C@H](O)CCc3ccccc3)COc4ccccc4)C(=O)N(Cc5ccccc5)C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 A16 compound treatment 0.04 0.0611 0.14 -0.276 -0.267 -0.73 0.045 0.0801373056994819 0.165093480894005 -0.2453 -0.3204 3563121 BCB03_000653 COc1ccc(CN/2C(C=C)c3ccccc3C\C2=N\P(=O)(Oc4ccccc4)Oc5ccccc5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 A17 compound treatment -0.053 -0.0319 -0.08 0.259 0.268 0.74 0.03 0.0651373056994819 0.134191490968156 0.4592 0.6106 3188676 BCB03_000654 CCCC[C@@H](O)C1=C(C)C[C@@H]2[C@H]([C@H]1CO)C(=O)N(Cc3ccccc3)C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 A18 compound treatment -0.149 -0.128 -0.3 0.0 0.00894 0.02 -0.212 -0.176862694300518 -0.364360613168876 -0.3699 -0.7817 3563123 BCB03_000655 COc1ccc(CN2CCc3ccccc3C2C=C)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 A19 compound treatment -0.2 -0.179 -0.42 -0.16 -0.151 -0.42 -0.068 -0.0328626943005181 -0.0677015098807247 -0.5217 -0.8769 3188677 BCB03_000656 CCCC[C@@H](O)C1=C(COC)C[C@@H]2[C@H]([C@H]1CO)C(=O)N(Cc3ccccc3)C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 A20 compound treatment 0.087 0.108 0.25 -0.091 -0.0821 -0.23 -0.232 -0.196862694300518 -0.405563266403342 -0.2175 -0.411 3563124 BCB03_000657 COC(=O)C1=CN(Cc2ccc(OC)cc2)C(C3CC3)c4ccccc4C=C1C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 A21 compound treatment -0.05 -0.0289 -0.07 -0.077 -0.0681 -0.19 0.026 0.0611373056994819 0.125950960321263 -0.0745 -0.3163 3188788 BCB03_000658 CCCC[C@@H](O)C1=C(COc2ccccc2)C[C@@H]3[C@H]([C@H]1CO)C(=O)N(Cc4ccccc4)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 A22 compound treatment 0.423 0.444 1.04 -0.208 -0.199 -0.55 0.034 0.0691373056994819 0.142432021615049 0.3696 0.3112 3563125 BCB03_000659 CCOC(=O)C1=C2C(ON1)N(Cc3ccc(OC)cc3)C(C4CC4)c5ccccc25 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 A23 compound treatment -0.071 -0.0499 -0.12 -0.136 -0.127 -0.35 -0.3 -0.264862694300518 -0.545652287400524 -0.5843 -0.8876 3071005 BCB03_000660 CN1C(=O)[C@@H]2CC(=C([C@H](O)CCc3ccccc3)[C@H](CO)[C@@H]2C1=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 A24 compound treatment 0.059 0.0801 0.19 0.158 0.167 0.46 -0.105 -0.0698626943005181 -0.143926418364486 0.2906 0.5627 3563121 BCB03_000661 COc1ccc(CN/2C(C=C)c3ccccc3C\C2=N\P(=O)(Oc4ccccc4)Oc5ccccc5)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 B01 compound treatment 0.083 0.104 0.24 0.067 0.0759 0.21 0.143 0.178137305699482 0.366986481742886 0.4738 0.9707 3216005 BCB03_000662 CN1C(=O)[C@@H]2C[C@]/3(C)OC[C@H]([C@@H]2C1=O)\C3=C/c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 B02 compound treatment 0.029 0.0501 0.12 0.0 0.00894 0.02 0.04 0.0751373056994819 0.154792817585389 0.1716 0.8751 3614372 BCB03_000663 CCCNc1ncnc2ccccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 B03 compound treatment -0.043 -0.0219 -0.05 0.063 0.0719 0.2 -0.042 -0.00686269430051811 -0.0141380606759195 0.0762 0.3724 3216013 BCB03_000664 CN1C(=O)[C@@H]2C[C@]/3(COc4ccccc4)OC[C@H]([C@@H]2C1=O)\C3=C/c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 B04 compound treatment 0.0 0.0211 0.05 0.105 0.114 0.31 -0.07 -0.0348626943005181 -0.0718217752041712 0.168 0.5168 3614373 BCB03_000665 CC(C)(C)OC(=O)NCCOCCOCCNc1ncnc2ccccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 B05 compound treatment -0.045 -0.0239 -0.06 0.286 0.295 0.81 0.485 0.520137305699482 1.07155185205225 1.0541 0.7839 3614374 BCB03_000666 C[C@]1(C[C@@H]2[C@H]([C@H]/3CO1)C(=O)N(Cc4ccccc4)C2=O)\C3=C\c5cccc(COC(=O)NCc6cccc(Cl)c6)c5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 B06 compound treatment -0.238 -0.217 -0.51 0.0 0.00894 0.02 -0.139 -0.103862694300518 -0.213970928863077 -0.4039 -0.7293 3614376 BCB03_000667 CC(C)(C)OC(=O)NCCOCCOCCNC(=O)c1ccc(NC(=S)Nc2ccc(Nc3ccccc3)cc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 B07 compound treatment 0.148 0.169 0.4 0.091 0.0999 0.27 0.036 0.0711373056994819 0.146552286938496 0.4729 0.9361 3614378 BCB03_000668 C[C@]1(C[C@@H]2[C@H]([C@H]/3CO1)C(=O)N(Cc4ccccc4)C2=O)\C3=C\c5cccc(COC(=O)NCC#C)c5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 B08 compound treatment 0.0 0.0211 0.05 -0.192 -0.183 -0.5 0.0 0.0351373056994819 0.072387511116458 -0.2199 -0.4307 3614380 BCB03_000669 Oc1ccc2ncnc(NCc3ccccc3)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 B09 compound treatment 0.071 0.0921 0.22 0.043 0.0519 0.14 0.0 0.0351373056994819 0.072387511116458 0.2493 0.9255 3614381 BCB03_000670 COC(=O)c1c(C(=O)OC)c2oc1CC[C@H](CO)NC(=O)N[C@H](Cc3ccccc3)c4cn(C[C@@H](Cc5ccccc5)NC(=O)c6oc(CC[C@H](CO)NC(=O)N[C@H](Cc7ccccc7)c8cn(C[C@@H](Cc9ccccc9)NC2=O)nn8)c(C(=O)OC)c6C(=O)OC)nn4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 B10 compound treatment -0.067 -0.0459 -0.11 -0.212 -0.203 -0.56 0.059 0.0941373056994819 0.193935338158131 -0.2725 -0.4538 3614383 BCB03_000671 ONC(=O)/C=C/c1ccc(OCCc2cccs2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 B11 compound treatment 0.067 0.0881 0.21 -0.13 -0.121 -0.33 0.222 0.257137305699482 0.529736962019025 0.2335 0.3543 3614385 BCB03_000672 COC(=O)c1c(C(=O)OC)c2oc1CC[C@H](CO)NC(=O)N[C@@H](Cc3ccccc3)c4cn(C[C@@H](Cc5ccccc5)NC(=O)c6oc(CC[C@H](CO)NC(=O)N[C@@H](Cc7ccccc7)c8cn(C[C@@H](Cc9ccccc9)NC2=O)nn8)c(C(=O)OC)c6C(=O)OC)nn4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 B12 compound treatment 0.167 0.188 0.44 -0.308 -0.299 -0.82 0.167 0.202137305699482 0.416429665624245 0.0215 0.021 3614386 BCB03_000673 ONC(=O)/C=C/c1ccc(OCc2ccc-3c(Cc4ccccc43)c2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 B13 mock treatment 0.0 0.0211 0.05 -0.062 -0.0531 -0.15 0.267 0.302137305699482 0.622442931796572 0.3039 0.4739 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 B14 mock treatment 0.0 0.0211 0.05 0.0 0.00894 0.02 -0.154 -0.118862694300518 -0.244872918788926 -0.0985 -0.3924 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 B15 compound treatment -0.193 -0.172 -0.4 0.0 0.00894 0.02 0.227 0.262137305699482 0.540037625327641 0.0925 0.1371 3614388 BCB03_000674 COC(=O)c1c(C(=O)OC)c2oc1CC[C@@H](CO)NC(=O)N[C@H](Cc3ccccc3)c4cn(C[C@H](Cc5ccccc5)NC(=O)c6oc(CC[C@@H](CO)NC(=O)N[C@H](Cc7ccccc7)c8cn(C[C@H](Cc9ccccc9)NC2=O)nn8)c(C(=O)OC)c6C(=O)OC)nn4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 B16 compound treatment 0.424 0.445 1.05 0.118 0.127 0.35 -0.081 -0.0458626943005181 -0.0944832344831272 0.7514 0.6783 3614389 BCB03_000675 ONC(=O)/C=C/c1ccc(OCc2ccccc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 B17 compound treatment -0.04 -0.0189 -0.04 0.0 0.00894 0.02 -0.108 -0.0728626943005181 -0.150106816349656 -0.0981 -0.6192 3614391 BCB03_000676 COC(=O)c1c(C(=O)OC)c2oc1CC[C@@H](CO)NC(=O)N[C@@H](Cc3ccccc3)c4cn(C[C@H](Cc5ccccc5)NC(=O)c6oc(CC[C@@H](CO)NC(=O)N[C@@H](Cc7ccccc7)c8cn(C[C@H](Cc9ccccc9)NC2=O)nn8)c(C(=O)OC)c6C(=O)OC)nn4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 B18 compound treatment -0.265 -0.244 -0.57 0.0 0.00894 0.02 -0.177 -0.141862694300518 -0.292255970008562 -0.4858 -0.7539 3614392 BCB03_000677 ONC(=O)/C=C/c1ccc(OCc2ccc(Cl)cc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 B19 compound treatment -0.132 -0.111 -0.26 0.077 0.0859 0.24 -0.08 -0.0448626943005181 -0.0924231018214039 -0.0676 -0.1859 3556401 BCB03_000678 COC(=O)c1c(C(=O)OC)c2oc1CC[C@H](CO)NC(=O)N[C@H](Cc3ccccc3)c4cn(C[C@@H](Cc5ccccc5)NC2=O)nn4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 B20 compound treatment -0.143 -0.122 -0.29 0.0 0.00894 0.02 0.147 0.182137305699482 0.375227012389779 0.0653 0.1381 3614394 BCB03_000679 Nc1cccc(COc2ccc(/C=C/C(=O)NO)cc2)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 B21 compound treatment 0.143 0.164 0.39 0.138 0.147 0.4 0.485 0.520137305699482 1.07155185205225 1.0747 0.8893 3556405 BCB03_000680 COC(=O)c1c(C(=O)OC)c2oc1CC[C@H](CO)NC(=O)N[C@H](Cc3ccccc3)c4cn(C[C@H](Cc5ccccc5)NC2=O)nn4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 B22 compound treatment -0.118 -0.0969 -0.23 0.567 0.576 1.58 -0.316 -0.280862694300518 -0.578614409988097 0.448 0.2635 3614396 BCB03_000681 ONC(=O)/C=C/c1ccc(OCCCc2ccccc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 B23 compound treatment 0.0 0.0211 0.05 0.0 0.00894 0.02 0.056 0.0911373056994819 0.187754940172961 0.1513 0.7727 3556409 BCB03_000682 COC(=O)c1c(C(=O)OC)c2oc1CC[C@H](CO)NC(=O)N[C@@H](Cc3ccccc3)c4cn(C[C@@H](Cc5ccccc5)NC2=O)nn4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 B24 compound treatment -0.056 -0.0349 -0.08 -0.405 -0.396 -1.09 0.05 0.0851373056994819 0.175394144202622 -0.5744 -0.5197 3614398 BCB03_000683 ONC(=O)/C=C/c1ccc(OCCCCc2ccccc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 C01 compound treatment 0.053 0.0741 0.17 0.0 0.00894 0.02 0.0 0.0351373056994819 0.072387511116458 0.1566 0.8228 3188790 BCB03_000684 COCC1=C([C@H](O)CCc2ccccc2)[C@H](CO)[C@H]3[C@@H](C1)C(=O)N(C)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 C02 compound treatment 0.16 0.181 0.43 0.037 0.0459 0.13 0.045 0.0801373056994819 0.165093480894005 0.4142 0.8737 3563126 BCB03_000685 COC(=O)C1=CN(Cc2ccc(OC)cc2)C(C)C=C(C)C=C1C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 C03 compound treatment 0.545 0.566 1.33 -0.263 -0.254 -0.7 0.0 0.0351373056994819 0.072387511116458 0.4077 0.2708 3188791 BCB03_000686 CN1C(=O)[C@@H]2CC(=C([C@H](O)CCc3ccccc3)[C@H](CO)[C@@H]2C1=O)COc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 C04 compound treatment -0.037 -0.0159 -0.04 -0.07 -0.0611 -0.17 0.135 0.170137305699482 0.3505054204491 0.0839 0.215 3563127 BCB03_000687 COc1ccc(CN/2C(C)C=C(C)C\C2=N\P(=O)(Oc3ccccc3)Oc4ccccc4)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 C05 compound treatment 0.038 0.0591 0.14 -0.147 -0.138 -0.38 -0.065 -0.0298626943005181 -0.0615211118955548 -0.1742 -0.4263 3071437 BCB03_000688 OB1OC(CCc2ccccc2)CC=C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 C06 compound treatment -0.321 -0.3 -0.71 0.222 0.231 0.63 0.0 0.0351373056994819 0.072387511116458 9.0E-4 9.0E-4 3563129 BCB03_000689 COc1ccc(CN2C(C)C3C4C(C2C=C3C)C(=O)N(C)C4=O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 C07 compound treatment 0.217 0.238 0.56 -0.074 -0.0651 -0.18 -0.053 -0.0178626943005181 -0.0367995199548755 0.199 0.3377 3071483 BCB03_000690 COC(=O)c1ccc(OC)c(/C=C\CC(OC(=O)c2ccncc2)c3ccccc3)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 C08 compound treatment 0.563 0.584 1.37 0.333 0.342 0.94 0.588 0.623137305699482 1.28374551620974 2.077 0.988 3563130 BCB03_000691 COc1ccc(CN2CCC(=CC2C)C)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 C09 compound treatment 0.063 0.0841 0.2 -0.185 -0.176 -0.48 -0.105 -0.0698626943005181 -0.143926418364486 -0.2481 -0.4577 3071486 BCB03_000692 CC(=O)OC(C/C=C\B1OC(C)(C)C(C)(C)O1)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 C10 compound treatment 0.125 0.146 0.34 0.069 0.0779 0.21 0.0 0.0351373056994819 0.072387511116458 0.3639 0.8845 3563131 BCB03_000693 COC(=O)C1=CN(Cc2ccc(OC)cc2)C(C=C)C=C(C)C=C1C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 C11 mock treatment 0.063 0.0841 0.2 -0.15 -0.141 -0.39 0.15 0.185137305699482 0.381407410374949 0.1107 0.1913 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 C12 mock treatment -0.059 -0.0379 -0.09 0.088 0.0969 0.27 0.136 0.171137305699482 0.352565553110823 0.3059 0.6786 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 C13 compound treatment 0.789 0.81 1.91 -0.056 -0.0471 -0.13 -0.1 -0.0648626943005181 -0.133625755055869 0.9485 0.4953 3188011 BCB03_000694 O=C1C=C(C(=O)c2ccc(cc12)[C@H]3Oc4ccccc4S(=O)(=O)N5CCC[C@@H]35)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 C14 compound treatment -0.087 -0.0659 -0.15 0.0 0.00894 0.02 -0.066 -0.0308626943005181 -0.0635812445572781 -0.112 -0.6615 3563132 BCB03_000695 COc1ccc(CN/2C(C=C)C=C(C)C\C2=N\P(=O)(Oc3ccccc3)Oc4ccccc4)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 C15 mock treatment 0.25 0.271 0.64 -0.091 -0.0821 -0.23 -0.257 -0.221862694300518 -0.457066582946424 -0.0258 -0.0316 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 C16 mock treatment 0.227 0.248 0.58 -0.304 -0.295 -0.81 -0.31 -0.274862694300518 -0.566253614017757 -0.458 -0.3989 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 C17 compound treatment 0.296 0.317 0.75 0.135 0.144 0.4 -0.028 0.0071373056994819 0.0147037965882063 0.6675 0.7905 3071579 BCB03_000696 O=C1C=C(C(=O)C2=C1CC(=CC2)[C@H]3Oc4ccccc4S(=O)(=O)N5CCC[C@@H]35)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 C18 compound treatment -0.28 -0.259 -0.61 0.068 0.0769 0.21 0.111 0.146137305699482 0.301062236567742 -0.0557 -0.0783 3563134 BCB03_000697 COc1ccc(CN2C(C=C)C3C4C(C2C=C3C)C(=O)N(C)C4=O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 C19 compound treatment -0.043 -0.0219 -0.05 -0.074 -0.0651 -0.18 -0.205 -0.169862694300518 -0.349939684536813 -0.335 -0.8452 3070932 BCB03_000698 OCC(NC(=O)OCC1c2ccccc2-c3ccccc13)C=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 C20 compound treatment 0.0 0.0211 0.05 -0.091 -0.0821 -0.23 -0.062 -0.0268626943005181 -0.055340713910385 -0.1334 -0.5621 3563135 BCB03_000699 COc1ccc(CN2CCC(=CC2C=C)C)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 C21 compound treatment 0.125 0.146 0.34 -0.033 -0.0241 -0.07 0.211 0.246137305699482 0.507075502740069 0.4531 0.7353 3188522 BCB03_000700 COc1ccc(CN([C@H](COC(=O)OC(C)(C)C)C=C)S(=O)(=O)c2ccc(Br)cc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 C22 compound treatment 0.0 0.0211 0.05 -0.042 -0.0331 -0.09 0.263 0.298137305699482 0.614202401149679 0.3309 0.5312 1025568 BCB03_000701 COc1cc2CCN(C)C(C)c2cc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 C23 compound treatment 0.063 0.0841 0.2 0.185 0.194 0.53 0.105 0.140137305699482 0.288701440597402 0.5886 0.9232 3070934 BCB03_000702 CC(=O)OCC(NS(=O)(=O)c1ccc(Br)cc1)C=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 C24 compound treatment -0.111 -0.0899 -0.21 0.094 0.103 0.28 -0.091 -0.0558626943005181 -0.11508456110036 -0.0252 -0.0679 3563136 BCB03_000703 COc1cc2CCN(C)C(C=C)c2cc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 D01 compound treatment 0.0 0.0211 0.05 0.286 0.295 0.81 0.391 0.426137305699482 0.877899381850258 1.0034 0.8391 3556407 BCB03_000704 COC(=O)c1c(C(=O)OC)c2oc1CC[C@H](CO)NC(=O)N[C@@H](Cc3ccccc3)c4cn(C[C@H](Cc5ccccc5)NC2=O)nn4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 D02 compound treatment -0.056 -0.0349 -0.08 -0.065 -0.0561 -0.15 -0.355 -0.319862694300518 -0.658959583795304 -0.5168 -0.7581 3614403 BCB03_000705 ONC(=O)/C=C/c1ccc(OCCn2c3ccccc3c4ccccc24)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 D03 compound treatment -0.048 -0.0269 -0.06 0.452 0.461 1.27 -0.394 -0.358862694300518 -0.739304757602512 0.2679 0.1825 3556412 BCB03_000706 COC(=O)c1c(C(=O)OC)c2oc1CC[C@@H](CO)NC(=O)N[C@@H](Cc3ccccc3)c4cn(C[C@@H](Cc5ccccc5)NC2=O)nn4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 D04 compound treatment 0.351 0.372 0.88 -0.065 -0.0561 -0.15 0.129 0.164137305699482 0.33814462447876 0.6117 0.6432 3614405 BCB03_000707 Cc1cccc(Cl)c1NC(=O)C2=CC=C(Cl)C2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 D05 compound treatment -0.31 -0.289 -0.68 0.061 0.0699 0.19 -0.25 -0.214862694300518 -0.442645654314361 -0.537 -0.6442 3614406 BCB03_000708 COC(=O)c1c(C(=O)OC)c2oc1CC[C@H](CO)NC(=O)N[C@H](Cc3ccccc3)C(=O)NCc4cn(C[C@@H](Cc5ccccc5)NC(=O)c6oc(CC[C@H](CO)NC(=O)N[C@H](Cc7ccccc7)C(=O)NCc8cn(C[C@@H](Cc9ccccc9)NC2=O)nn8)c(C(=O)OC)c6C(=O)OC)nn4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 D06 compound treatment -0.259 -0.238 -0.56 0.511 0.52 1.43 -0.224 -0.188862694300518 -0.389082205109555 0.2771 0.1751 3614408 BCB03_000709 COc1ccc(CN(C(=O)C2=CC=C(Cl)C2)c3c(C)cccc3Cl)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 D07 compound treatment -0.161 -0.14 -0.33 0.207 0.216 0.59 -0.037 -0.0018626943005181 -0.00383739736730313 0.1504 0.2216 3614409 BCB03_000710 COC(=O)c1c(C(=O)OC)c2oc1CC[C@H](CO)NC(=O)N[C@H](Cc3ccccc3)C(=O)NCc4cn(C[C@H](Cc5ccccc5)NC(=O)c6oc(CC[C@H](CO)NC(=O)N[C@H](Cc7ccccc7)C(=O)NCc8cn(C[C@H](Cc9ccccc9)NC2=O)nn8)c(C(=O)OC)c6C(=O)OC)nn4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 D08 compound treatment 0.0 0.0211 0.05 0.0 0.00894 0.02 -0.107 -0.0718626943005181 -0.148046683687932 -0.0426 -0.2695 3614410 BCB03_000711 COc1ccc(CN(C(=O)C2=CC=C(C2)Nc3cc(Cl)nc(C)n3)c4c(C)cccc4Cl)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 D09 compound treatment 0.105 0.126 0.3 0.231 0.24 0.66 -0.107 -0.0718626943005181 -0.148046683687932 0.4665 0.6321 3614411 BCB03_000712 COC(=O)c1c(C(=O)OC)c2oc1CC[C@H](CO)NC(=O)N[C@@H](Cc3ccccc3)C(=O)NCc4cn(C[C@@H](Cc5ccccc5)NC(=O)c6oc(CC[C@H](CO)NC(=O)N[C@@H](Cc7ccccc7)C(=O)NCc8cn(C[C@@H](Cc9ccccc9)NC2=O)nn8)c(C(=O)OC)c6C(=O)OC)nn4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 D10 compound treatment -0.111 -0.0899 -0.21 -0.278 -0.269 -0.74 0.0 0.0351373056994819 0.072387511116458 -0.5071 -0.6566 3614412 BCB03_000713 Cc1cccc(Cl)c1NC(=O)C2=CC=C(C2)Nc3cc(Cl)nc(C)n3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 D11 mock treatment 0.263 0.284 0.67 -0.121 -0.112 -0.31 0.034 0.0691373056994819 0.142432021615049 0.2904 0.3874 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 D12 mock treatment 0.158 0.179 0.42 0.03 0.0389 0.11 -0.123 -0.0878626943005181 -0.181008806275505 0.2006 0.4259 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 D13 compound treatment 0.048 0.0691 0.16 0.138 0.147 0.4 0.0 0.0351373056994819 0.072387511116458 0.3688 0.8358 3614413 BCB03_000714 COC(=O)c1c(C(=O)OC)c2oc1CC[C@H](CO)NC(=O)N[C@@H](Cc3ccccc3)C(=O)NCc4cn(C[C@H](Cc5ccccc5)NC(=O)c6oc(CC[C@H](CO)NC(=O)N[C@@H](Cc7ccccc7)C(=O)NCc8cn(C[C@H](Cc9ccccc9)NC2=O)nn8)c(C(=O)OC)c6C(=O)OC)nn4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 D14 compound treatment 0.133 0.154 0.36 -0.049 -0.0401 -0.11 0.154 0.189137305699482 0.389647941021842 0.3707 0.6821 3614414 BCB03_000715 Cc1cccc(Cl)c1NC(=O)c2cnc(Nc3cc(nc(C)n3)N4CCN(CCO)CC4)s2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 D15 mock treatment 0.021 0.0421 0.1 -0.2 -0.191 -0.52 -0.061 -0.0258626943005181 -0.0532805812486617 -0.2767 -0.5153 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 D16 mock treatment -0.171 -0.15 -0.35 -0.303 -0.294 -0.81 -0.194 -0.158862694300518 -0.327278225257857 -0.859 -0.9135 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 D17 compound treatment 0.067 0.0881 0.21 -0.048 -0.0391 -0.11 -0.114 -0.0788626943005181 -0.162467612319995 -0.0361 -0.1269 3556423 BCB03_000716 COC(=O)c1c(C(=O)OC)c2oc1CC[C@H](CO)NC(=O)N[C@H](Cc3ccccc3)C(=O)NCc4cn(C[C@@H](Cc5ccccc5)NC2=O)nn4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 D18 compound treatment -0.481 -0.46 -1.08 -0.187 -0.178 -0.49 -0.408 -0.372862694300518 -0.768146614866638 -1.3506 -0.955 3614415 BCB03_000717 COC(=O)C1(CCCC1)C2CC(=C)[C@@H](/C=C/C=C)[C@@H]2[C@@H](O)CCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 D19 compound treatment 0.069 0.0901 0.21 0.125 0.134 0.37 0.206 0.241137305699482 0.496774839431453 0.6217 0.9512 3556419 BCB03_000718 COC(=O)c1c(C(=O)OC)c2oc1CC[C@H](CO)NC(=O)N[C@H](Cc3ccccc3)C(=O)NCc4cn(C[C@H](Cc5ccccc5)NC2=O)nn4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 D20 compound treatment -0.214 -0.193 -0.45 0.406 0.415 1.14 -0.028 0.0071373056994819 0.0147037965882063 0.4048 0.3298 3614418 BCB03_000719 Cn1c(=O)n2[C@H]3[C@@H]4[C@H](CCN=[N+]=[N-])OC(=O)[C@H](Cc5ccccc5)N4CC3=C[C@@H](C6CC6)n2c1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 D21 compound treatment 0.227 0.248 0.58 0.594 0.603 1.66 -0.296 -0.260862694300518 -0.537411756753631 0.9832 0.5353 3614420 BCB03_000720 COC(=O)c1c(C(=O)OC)c2oc1CC[C@H](CO)NC(=O)N[C@@H](Cc3ccccc3)C(=O)NCc4cn(C[C@@H](Cc5ccccc5)NC2=O)nn4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 D22 compound treatment -0.2 -0.179 -0.42 -0.251 -0.242 -0.67 -0.036 -8.62694300518101E-4 -0.00177726470557985 -0.628 -0.7979 3614421 BCB03_000721 [N-]=[N+]=NCC[C@@H]1OC(=O)[C@H](Cc2ccccc2)N3CC4=CCCC=C[C@H]4[C@H]13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 D23 compound treatment 0.3 0.321 0.76 -0.161 -0.152 -0.42 0.276 0.311137305699482 0.640984125752082 0.565 0.5255 3614424 BCB03_000722 COC(=O)c1cn(CC(=O)N2CCC3(CC2)N(CNC3=O)c4ccccc4)nn1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 D24 compound treatment -0.053 -0.0319 -0.08 -0.182 -0.173 -0.48 0.172 0.207137305699482 0.426730328932861 -0.0715 -0.1111 3614425 BCB03_000723 [N-]=[N+]=NCC[C@@H]1OC(=O)[C@H](Cc2ccccc2)N3CC4=CC(=O)[C@H](C5CC5)[C@H]4[C@H]13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 E01 mock treatment 0.029 0.0501 0.12 -0.059 -0.0501 -0.14 0.296 0.331137305699482 0.682186778986547 0.3825 0.5419 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 E02 mock treatment 0.0 0.0211 0.05 -0.095 -0.0861 -0.24 -0.094 -0.0588626943005181 -0.12126495908553 -0.1779 -0.6579 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 E03 compound treatment 0.0 0.0211 0.05 0.067 0.0759 0.21 1.833 1.86813730569948 2.75974543925834 1.7425 0.6295 3070935 BCB03_000724 O=C(CCCCCCC(=O)Nc1ccccc1)N/N=C/c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 E04 compound treatment 0.034 0.0551 0.13 -0.087 -0.0781 -0.21 0.0 0.0351373056994819 0.072387511116458 -0.0072 -0.0275 3563137 BCB03_000725 COc1cc2CCN(C)C(C3CC3)c2cc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 E05 compound treatment -0.15 -0.129 -0.3 0.0 0.00894 0.02 -0.03 0.0051373056994819 0.0105835312647598 -0.1547 -0.5084 3070936 BCB03_000726 C/C(=N\O)/C(=O)NCCCCCNC(=O)OCc1ccccc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 E06 compound treatment -0.208 -0.187 -0.44 -0.24 -0.231 -0.63 -0.2 -0.164862694300518 -0.339639021228197 -0.8165 -0.9678 3563138 BCB03_000727 COCC#CC1N(C)CCc2cc(OC)c(OC)cc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 E07 compound treatment -0.19 -0.169 -0.4 0.04 0.0489 0.13 -0.294 -0.258862694300518 -0.533291491430185 -0.4596 -0.6774 3070944 BCB03_000728 O/N=C(\Cc1ccccc1)/C(=O)NCCCCCNC(=O)OCc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 E08 compound treatment -0.227 -0.206 -0.48 0.0 0.00894 0.02 0.045 0.0801373056994819 0.165093480894005 -0.1701 -0.3321 3562035 BCB03_000729 COc1ccc(C[N+]2=Cc3cc(OC)c(OC)cc3CC2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 E09 mock treatment -0.292 -0.271 -0.64 0.048 0.0569 0.16 0.1 0.135137305699482 0.278400777288785 -0.1168 -0.1639 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 E10 mock treatment -0.25 -0.229 -0.54 0.136 0.145 0.4 0.0 0.0351373056994819 0.072387511116458 -0.0391 -0.0581 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 E11 compound treatment -0.071 -0.0499 -0.12 -0.04 -0.0311 -0.09 0.018 0.0531373056994819 0.109469899027477 -0.0538 -0.2961 3188539 BCB03_000730 C[C@@H]1ON([C@@H]([C@H]1C(=O)N2[C@H](Cc3ccccc3)COC2=O)c4ccccc4)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 E12 compound treatment 0.176 0.197 0.46 0.167 0.176 0.48 0.389 0.424137305699482 0.873779116526812 1.0513 0.9549 3563139 BCB03_000731 COc1ccc(CN2CCc3cc(OC)c(OC)cc3C2C)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 E13 compound treatment 0.136 0.157 0.37 -0.056 -0.0471 -0.13 -0.104 -0.0688626943005181 -0.141866285702763 0.0568 0.1365 3188540 BCB03_000732 C[C@H]1ON([C@H]([C@@H]1C(=O)N2[C@H](COC2=O)c3ccccc3)c4ccccc4)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 E14 compound treatment -0.171 -0.15 -0.35 -0.059 -0.0501 -0.14 -0.357 -0.321862694300518 -0.663079849118751 -0.6658 -0.8721 3563140 BCB03_000733 COc1ccc(CN2CCc3cc(OC)c(OC)cc3C2C=C)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 E15 compound treatment 0.0 0.0211 0.05 0.267 0.276 0.76 0.105 0.140137305699482 0.288701440597402 0.6331 0.7789 3188541 BCB03_000734 C[C@@H]1ON([C@@H]([C@H]1C(=O)O)c2ccccc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 E16 compound treatment -0.361 -0.34 -0.8 0.05 0.0589 0.16 -0.128 -0.0928626943005181 -0.191309469584121 -0.4786 -0.5711 3563141 BCB03_000735 COc1ccc(CN2CCc3cc(OC)c(OC)cc3C2C4CC4)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 E17 mock treatment -0.13 -0.109 -0.26 0.316 0.325 0.89 -0.045 -0.0098626943005181 -0.0203184586610893 0.3559 0.383 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 E18 mock treatment -0.053 -0.0319 -0.08 0.29 0.299 0.82 -0.114 -0.0788626943005181 -0.162467612319995 0.3371 0.401 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 E19 compound treatment 0.0 0.0211 0.05 -0.2 -0.191 -0.52 -0.176 -0.140862694300518 -0.290195837346838 -0.442 -0.7343 3070947 BCB03_000736 C[C@@H]1ON([C@@H]([C@H]1C(=O)N2[C@H](Cc3ccccc3)COC2=O)c4ccc(O)cc4)c5ccc(cc5)C(=O)OC(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 E20 compound treatment 0.211 0.232 0.55 -0.091 -0.0821 -0.23 0.857 0.892137305699482 1.8379212022133 1.2462 0.6455 3563142 BCB03_000737 COCC#CC1N(Cc2ccc(OC)cc2)CCc3cc(OC)c(OC)cc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 E21 compound treatment 0.045 0.0661 0.16 0.0 0.00894 0.02 -0.222 -0.186862694300518 -0.384961939786109 -0.1183 -0.2844 3188544 BCB03_000738 C[C@H]1ON([C@H]([C@@H]1C(=O)N2[C@H](COC2=O)c3ccccc3)c4ccc(O)cc4)c5ccc(cc5)C(=O)OC(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 E22 compound treatment 0.0 0.0211 0.05 0.111 0.12 0.33 -0.037 -0.0018626943005181 -0.00383739736730313 0.2167 0.6503 3563143 BCB03_000739 COc1cc2CCN(C)C(C)(C)c2cc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 E23 compound treatment 0.0 0.0211 0.05 0.031 0.0399 0.11 0.238 0.273137305699482 0.562699084606597 0.4169 0.7245 3188657 BCB03_000740 C[C@@H]1ON([C@@H]([C@H]1C(=O)N2[C@H](Cc3ccccc3)COC2=O)c4ccc(Br)cc4)c5cccc(c5)C(=O)OC(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 E24 compound treatment -0.167 -0.146 -0.34 -0.048 -0.0391 -0.11 -0.158 -0.122862694300518 -0.253113449435819 -0.4062 -0.9238 3563144 BCB03_000741 COc1cc2CCN(C)C(C)(C=C)c2cc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 F01 mock treatment -0.222 -0.201 -0.47 -0.062 -0.0531 -0.15 0.652 0.687137305699482 1.41559400656003 0.4603 0.307 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 F02 mock treatment -0.174 -0.153 -0.36 -0.062 -0.0531 -0.15 -0.229 -0.193862694300518 -0.399382868418172 -0.5224 -0.9381 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 F03 compound treatment -0.314 -0.293 -0.69 0.0 0.00894 0.02 -0.154 -0.118862694300518 -0.244872918788926 -0.525 -0.7175 3614432 BCB03_000742 COC(=O)c1cn(C[C@@H](Cc2ccccc2)NC(=O)Nc3ccccc3)nn1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 F04 compound treatment 0.095 0.116 0.27 -0.111 -0.102 -0.28 0.125 0.160137305699482 0.329904093831867 0.1863 0.3639 3614434 BCB03_000743 COC(=O)[C@H](Cc1ccccc1)N[C@H](/C=C/C2CC2)[C@@H](O)CCN=[N+]=[N-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 F05 compound treatment -0.154 -0.133 -0.31 0.087 0.0959 0.26 -0.111 -0.0758626943005181 -0.156287214334825 -0.1185 -0.2707 3614437 BCB03_000744 COC(=O)c1cn(C[C@H](Cc2ccccc2)NC(=O)c3ccccc3)nn1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 F06 compound treatment 0.313 0.334 0.79 -0.131 -0.122 -0.34 0.0 0.0351373056994819 0.072387511116458 0.302 0.3521 3614440 BCB03_000745 [N-]=[N+]=NCC[C@@H]1OC(=O)[C@H](Cc2ccccc2)N(CC#C)[C@@H]1/C=C/C3CC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 F07 compound treatment 0.074 0.0951 0.22 -0.048 -0.0391 -0.11 0.25 0.285137305699482 0.587420676547277 0.4064 0.6373 3614442 BCB03_000746 COC(=O)c1cn(CCCNC(=S)Nc2ccc(cc2)[N+](=O)[O-])nn1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 F08 compound treatment -0.2 -0.179 -0.42 -0.095 -0.0861 -0.24 -0.206 -0.170862694300518 -0.351999817198537 -0.5827 -0.9754 3614443 BCB03_000747 C=C/C=C/[C@H]1[C@@H]2[C@H](CCN=[N+]=[N-])OC(=O)[C@H](Cc3ccccc3)N2CC1=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 F09 mock treatment -0.125 -0.104 -0.24 0.077 0.0859 0.24 -0.27 -0.234862694300518 -0.483848307548826 -0.2841 -0.4805 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 F10 mock treatment 0.313 0.334 0.79 0.091 0.0999 0.27 0.947 0.982137305699482 2.0233331417684 1.7805 0.8138 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 F11 compound treatment 0.133 0.154 0.36 0.038 0.0469 0.13 0.0 0.0351373056994819 0.072387511116458 0.3256 0.8315 3614446 BCB03_000748 COC(=O)c1cn(CCCNC(=O)Nc2ccccc2)nn1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 F12 compound treatment 0.294 0.315 0.74 0.111 0.12 0.33 0.0 0.0351373056994819 0.072387511116458 0.6601 0.8104 3614447 BCB03_000749 COC(=O)[C@H](Cc1ccccc1)N2C[C@](C)(OC(C)C)O[C@@H](CCN=[N+]=[N-])[C@H]2/C=C/C3CC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 F13 compound treatment 0.057 0.0781 0.18 -0.062 -0.0531 -0.15 0.486 0.521137305699482 1.07361198471397 0.6418 0.584 3614451 BCB03_000750 COC(=O)c1cn(CCNC(=O)Nc2ccccc2)nn1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 F14 compound treatment 0.25 0.271 0.64 0.059 0.0679 0.19 0.121 0.156137305699482 0.321663563184974 0.6617 0.8963 3614452 BCB03_000751 COC(=O)C1(CCCC1)C2CC3=C[C@@H](C4CC4)n5n([C@H]3[C@@H]2[C@@H](O)CCO)c(=O)n(C)c5=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 F15 compound treatment -0.05 -0.0289 -0.07 -0.294 -0.285 -0.78 -0.296 -0.260862694300518 -0.537411756753631 -0.8017 -0.8419 3614455 BCB03_000752 COC(=O)c1cn(CCCNC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c3ccc(C)cc3)nn1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 F16 compound treatment -0.136 -0.115 -0.27 -0.333 -0.324 -0.89 0.077 0.112137305699482 0.23101772606915 -0.5367 -0.5598 3614458 BCB03_000753 OCC[C@@H]1OC(=O)C2(CCCC2)N3CC4=CC(=O)[C@H](C5CC5)[C@H]4[C@H]13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 F17 mock treatment -0.071 -0.0499 -0.12 0.045 0.0539 0.15 0.043 0.0781373056994819 0.160973215570559 0.1108 0.4461 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 F18 mock treatment -0.133 -0.112 -0.26 0.0 0.00894 0.02 0.606 0.641137305699482 1.32082790412076 0.6248 0.4638 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 F19 compound treatment -0.208 -0.187 -0.44 0.0 0.00894 0.02 -0.154 -0.118862694300518 -0.244872918788926 -0.381 -0.7562 3614462 BCB03_000754 COC(=O)c1cn(CCNC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c3ccc(C)cc3)nn1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 F20 compound treatment 0.0 0.0211 0.05 0.28 0.289 0.79 -0.107 -0.0718626943005181 -0.148046683687932 0.4016 0.4963 3563105 BCB03_000755 COC(=O)C1=CN(C)C(C=C)c2ccccc2C=C1C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 F21 compound treatment -0.067 -0.0459 -0.11 0.12 0.129 0.35 -0.13 -0.0948626943005181 -0.195429734907568 0.0294 0.0702 3614464 BCB03_000756 COC(=O)c1cn(CCNC(=O)[C@@H](NS(=O)(=O)c2ccc(C)cc2)C(C)C)nn1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 F22 compound treatment 0.222 0.243 0.57 0.154 0.163 0.45 -0.125 -0.0898626943005181 -0.185129071598951 0.4818 0.6428 3563108 BCB03_000757 COC(=O)C1=CN(C)C(C2CC2)c3ccccc3C=C1C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 F23 compound treatment 0.063 0.0841 0.2 -0.259 -0.25 -0.69 0.0 0.0351373056994819 0.072387511116458 -0.2407 -0.3349 3614467 BCB03_000758 COC(=O)c1cn(C[C@@H]2CCCN2S(=O)(=O)c3ccc(C)cc3)nn1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 F24 compound treatment -0.118 -0.0969 -0.23 0.0 0.00894 0.02 0.136 0.171137305699482 0.352565553110823 0.0862 0.2049 3188926 BCB03_000759 CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]4(C)CC[C@H](OC(=O)c5ccc(nc5)C(F)(F)F)C(C)(C)C4CC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 G01 compound treatment -0.1 -0.0789 -0.19 0.059 0.0679 0.19 0.095 0.130137305699482 0.268100113980169 0.1554 0.4137 3188658 BCB03_000760 C[C@@H]1ON([C@@H]([C@H]1C(=O)N2[C@H](Cc3ccccc3)COC2=O)c4ccc(Br)cc4)c5ccc(cc5)C(=O)OC(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 G02 compound treatment -0.227 -0.206 -0.48 0.0 0.00894 0.02 -0.064 -0.0288626943005181 -0.0594609792338315 -0.2998 -0.6135 3563145 BCB03_000761 COCC#CC1(C)N(C)CCc2cc(OC)c(OC)cc21 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 G03 mock treatment -0.25 -0.229 -0.54 -0.217 -0.208 -0.57 -0.114 -0.0788626943005181 -0.162467612319995 -0.7347 -0.9162 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 G04 mock treatment -0.269 -0.248 -0.58 0.213 0.222 0.61 -0.039 -0.0038626943005181 -0.00795766269074968 0.0108 0.0128 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 G05 compound treatment -0.194 -0.173 -0.41 0.094 0.103 0.28 -0.162 -0.126862694300518 -0.261353980082712 -0.2224 -0.397 3188659 BCB03_000762 C[C@@H]1ON([C@@H]([C@H]1C(=O)N2[C@H](Cc3ccccc3)COC2=O)c4cccc(NC(=O)OCC5c6ccccc6-c7ccccc57)c4)c8ccc(I)cc8 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 G06 compound treatment -0.179 -0.158 -0.37 -0.267 -0.258 -0.71 0.12 0.155137305699482 0.319603430523251 -0.4393 -0.5097 3563146 BCB03_000763 COc1ccc(C[N+]2=C(C)c3cc(OC)c(OC)cc3CC2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 G07 compound treatment 0.32 0.341 0.8 -0.29 -0.281 -0.77 -0.171 -0.135862694300518 -0.279895174038222 -0.1442 -0.1255 3188672 BCB03_000764 C[C@@H]1ON([C@@H]([C@H]1C(=O)N2[C@H](Cc3ccccc3)COC2=O)c4ccc(OC(=O)OC(C)(C)C)cc4)c5ccc(I)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 G08 compound treatment 0.133 0.154 0.36 0.222 0.231 0.63 0.1 0.135137305699482 0.278400777288785 0.7364 0.9416 3563147 BCB03_000765 COc1ccc(CN2CCc3cc(OC)c(OC)cc3C2(C)C)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 G09 compound treatment 0.063 0.0841 0.2 0.529 0.538 1.48 0.2 0.235137305699482 0.484414043461113 1.2473 0.7955 3188673 BCB03_000766 COC(=O)CCCCCCC(=O)Nc1ccc(NC(=O)CCCC[P+](c2ccccc2)(c3ccccc3)c4ccccc4)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 G10 compound treatment -0.167 -0.146 -0.34 -0.167 -0.158 -0.43 -0.053 -0.0178626943005181 -0.0367995199548755 -0.4701 -0.8475 3563148 BCB03_000767 COc1ccc(CN2CCc3cc(OC)c(OC)cc3C2(C)C=C)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 G11 compound treatment 0.0 0.0211 0.05 0.292 0.301 0.83 -0.185 -0.149862694300518 -0.308737031302348 0.3279 0.3708 3188674 BCB03_000768 CC(C)[C@H]1COC(=O)N1C(=O)[C@@H]2[C@@H](C)ON([C@@H]2c3ccccc3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 G12 compound treatment 0.0 0.0211 0.05 0.512 0.521 1.43 -0.233 -0.197862694300518 -0.407623399065065 0.6198 0.4162 3563149 BCB03_000769 COc1ccc(CN2CCc3cc(OC)c(OC)cc3C2(C)C4CC4)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 G13 compound treatment -0.15 -0.129 -0.3 -0.222 -0.213 -0.59 -0.174 -0.138862694300518 -0.286075572023392 -0.6782 -0.9437 3188675 BCB03_000770 CC(C)[C@@H](CO)NC(=O)[C@@H]1[C@@H](C)ON([C@@H]1c2ccccc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 G14 compound treatment -0.1 -0.0789 -0.19 0.28 0.289 0.79 0.04 0.0751373056994819 0.154792817585389 0.4406 0.5309 3563150 BCB03_000771 COCC#CC1(C)N(Cc2ccc(OC)cc2)CCc3cc(OC)c(OC)cc31 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 G15 compound treatment -0.308 -0.287 -0.67 0.087 0.0959 0.26 0.0 0.0351373056994819 0.072387511116458 -0.1956 -0.2687 3071001 BCB03_000772 COC(=O)[C@@H]1N[C@H]2[C@@H](COc3ccccc23)[C@@H]1C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 G16 compound treatment -0.091 -0.0699 -0.16 -0.275 -0.266 -0.73 -0.038 -0.0028626943005181 -0.00589753002902641 -0.5204 -0.6945 3563151 BCB03_000773 COc1cc2CC(C)N(C)C(C)c2cc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 G17 compound treatment -0.036 -0.0149 -0.04 0.515 0.524 1.44 -0.121 -0.0858626943005181 -0.176888540952058 0.7088 0.4886 3071002 BCB03_000774 OCC1CC(=NO1)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 G18 compound treatment 0.293 0.314 0.74 0.355 0.364 1.0 -0.135 -0.0998626943005181 -0.205730398216184 0.8852 0.7024 3563152 BCB03_000775 COc1cc2CC(C)N(C)C(C=C)c2cc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 G19 mock treatment 0.043 0.0641 0.15 -0.312 -0.303 -0.83 -0.2 -0.164862694300518 -0.339639021228197 -0.5898 -0.6468 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 G20 mock treatment 0.125 0.146 0.34 -0.143 -0.134 -0.37 -0.227 -0.191862694300518 -0.395262603094725 -0.2424 -0.3786 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 G21 compound treatment -0.062 -0.0409 -0.1 -0.1 -0.0911 -0.25 -0.15 -0.114862694300518 -0.236632388142033 -0.3366 -0.9414 3071004 BCB03_000776 O[C@H](C=C)[C@H]1CC(=NO1)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 G22 compound treatment -0.158 -0.137 -0.32 0.103 0.112 0.31 0.15 0.185137305699482 0.381407410374949 0.2119 0.3614 3563153 BCB03_000777 COc1cc2CC(C)N(C)C(C3CC3)c2cc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 G23 compound treatment 0.063 0.0841 0.2 0.049 0.0579 0.16 -0.291 -0.255862694300518 -0.527111093445015 -0.0982 -0.1678 3414065 BCB03_000778 O[C@@H]([C@H]1CC(=NO1)c2ccccc2)[C@@H]3CC(=NO3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 G24 compound treatment -0.158 -0.137 -0.32 -0.333 -0.324 -0.89 0.135 0.170137305699482 0.3505054204491 -0.4976 -0.4929 3563154 BCB03_000779 COCC#CC1N(C)C(C)Cc2cc(OC)c(OC)cc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 H01 compound treatment -0.143 -0.122 -0.29 -0.182 -0.173 -0.48 0.217 0.252137305699482 0.519436298710409 -0.1402 -0.1844 3614478 BCB03_000780 COC(=O)c1cn(CC(=O)N2CCN(C)CC2)nn1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 H02 compound treatment 1.44 1.46 2.84 -0.156 -0.147 -0.4 -0.031 0.0041373056994819 0.00852339860303651 1.4123 0.492 3061928 BCB03_000781 COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN4CCOCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 H03 mock treatment -0.037 -0.0159 -0.04 -0.114 -0.105 -0.29 -0.429 -0.393862694300518 -0.811409400762827 -0.6567 -0.7618 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 H04 mock treatment 0.037 0.0581 0.14 -0.129 -0.12 -0.33 -0.263 -0.227862694300518 -0.469427378916763 -0.3825 -0.6486 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 H05 compound treatment 0.0 0.0211 0.05 -0.308 -0.299 -0.82 0.415 0.450137305699482 0.927342565731617 0.0897 0.0723 3614479 BCB03_000782 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)Cn2cc(nn2)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 H06 compound treatment -0.103 -0.0819 -0.19 -0.388 -0.379 -1.04 0.329 0.364137305699482 0.750171156823415 -0.2794 -0.2153 3614483 BCB03_000783 COCCOc1cc2ncnc(Nc3cccc(C#C)c3)c2cc1OCCOC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 H07 compound treatment 0.552 0.573 1.35 0.27 0.279 0.77 0.031 0.0661373056994819 0.13625162362988 1.2996 0.8348 3614485 BCB03_000784 COC(=O)[C@@H](NC(=O)Cn1cc(nn1)C(=O)OC)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 H08 mock treatment -0.038 -0.0169 -0.04 -0.065 -0.0561 -0.15 0.0 0.0351373056994819 0.072387511116458 -0.0701 -0.4009 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 H09 compound treatment 0.727 0.748 1.76 0.865 0.874 2.4 1.0 1.03513730569948 2.13252017283973 3.6337 0.9922 3614488 BCB03_000785 CCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Cn3cc(nn3)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 H10 mock treatment 0.0 0.0211 0.05 0.289 0.298 0.82 0.0 0.0351373056994819 0.072387511116458 0.5431 0.6597 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 H11 compound treatment -0.048 -0.0269 -0.06 0.103 0.112 0.31 0.091 0.126137305699482 0.259859583333276 0.2911 0.7142 3614492 BCB03_000786 COC(=O)c1cn(nn1)c2cccc(N)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 H12 mock treatment 0.053 0.0741 0.17 -0.225 -0.216 -0.59 0.188 0.223137305699482 0.459692451520434 0.0233 0.0302 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 H13 compound treatment 4.182 4.2 4.0 0.045 0.0539 0.15 0.143 0.178137305699482 0.366986481742886 2.6043 0.6486 3614494 BCB03_000787 COC(=O)c1cn(CC(=O)N2CCN(CC2)c3ccccc3)nn1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 H14 mock treatment 0.56 0.581 1.37 0.067 0.0759 0.21 0.176 0.211137305699482 0.434970859579754 1.1609 0.8008 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 H15 compound treatment 0.0 0.0211 0.05 -0.278 -0.269 -0.74 0.316 0.351137305699482 0.723389432221013 0.0195 0.0188 3614495 BCB03_000788 COC(=O)c1cn(CC(=O)N2CCOCC2)nn1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 H16 mock treatment 0.071 0.0921 0.22 -0.135 -0.126 -0.35 0.06 0.0951373056994819 0.195995470819854 0.0383 0.0845 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 H17 compound treatment 0.152 0.173 0.41 0.216 0.225 0.62 0.261 0.296137305699482 0.610082135826233 0.9442 0.9844 3614498 BCB03_000789 COC(=O)c1cn(CC(=O)Nc2ccc(OC)c(OC)c2)nn1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 H18 mock treatment 0.077 0.0981 0.23 -0.081 -0.0721 -0.2 -0.135 -0.0998626943005181 -0.205730398216184 -0.0998 -0.2719 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 H19 mock treatment 0.621 0.642 1.51 0.216 0.225 0.62 -0.061 -0.0258626943005181 -0.0532805812486617 1.1982 0.7338 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 H20 mock treatment -0.136 -0.115 -0.27 0.606 0.615 1.69 0.0 0.0351373056994819 0.072387511116458 0.8613 0.5029 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 H21 compound treatment -0.095 -0.0739 -0.17 -0.061 -0.0521 -0.14 0.258 0.293137305699482 0.603901737841063 0.1657 0.2572 3614499 BCB03_000790 COC(=O)c1cn(CC(=O)Nc2cc(OC)ccc2OC)nn1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 H22 mock treatment 0.15 0.171 0.4 0.15 0.159 0.44 -0.143 -0.107862694300518 -0.22221145950997 0.3563 0.5618 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 H23 compound treatment 0.273 0.294 0.69 -0.277 -0.268 -0.74 0.172 0.207137305699482 0.426730328932861 0.2206 0.2011 3614501 BCB03_000791 COC(=O)c1cn(CC(=O)Nc2nccs2)nn1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 H24 mock treatment -0.176 -0.155 -0.36 0.257 0.266 0.73 -0.187 -0.151862694300518 -0.312857296625794 0.0309 0.0353 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 I01 compound treatment 1.064 1.09 2.48 0.0 0.00894 0.02 0.913 0.948137305699482 1.95328863126981 2.5718 0.8153 3071008 BCB03_000792 CC[C@H](C)C(=O)O[C@H]1CC[C@@]2(C)C(CCC3=C2CC[C@]4(C)[C@H](CC[C@@]34C)[C@H](C)CCCC(C)C)C1(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 I02 compound treatment -0.312 -0.291 -0.68 0.059 0.0679 0.19 -0.354 -0.318862694300518 -0.656899451133581 -0.6666 -0.6895 3563155 BCB03_000793 COc1ccc(C[N+]2=Cc3cc(OC)c(OC)cc3CC2C)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 I03 compound treatment 0.282 0.303 0.71 0.0 0.00894 0.02 -0.059 -0.0238626943005181 -0.0491603159252152 0.3975 0.5558 3188792 BCB03_000794 CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]4(C)CC[C@H](OC(=O)CCl)C(C)(C)C4CC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 I04 compound treatment -0.304 -0.283 -0.67 0.1 0.109 0.3 -0.062 -0.0268626943005181 -0.055340713910385 -0.2433 -0.3325 3563156 BCB03_000795 COc1ccc(CN2C(C)Cc3cc(OC)c(OC)cc3C2C)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 I05 mock treatment 0.0 0.0211 0.05 -0.229 -0.22 -0.6 -0.04 -0.0048626943005181 -0.010017795352473 -0.3262 -0.5376 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 I06 mock treatment 0.0 0.0211 0.05 0.091 0.0999 0.27 -0.167 -0.131862694300518 -0.271654643391329 0.0304 0.078 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 I07 compound treatment 0.174 0.195 0.46 -0.174 -0.165 -0.45 -0.095 -0.0598626943005181 -0.123325091747253 -0.068 -0.1036 3188805 BCB03_000796 CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]4(C)CC[C@H](OC(=O)C(C)(C)C)C(C)(C)C4CC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 I08 compound treatment 0.056 0.0771 0.18 0.227 0.236 0.65 -0.125 -0.0898626943005181 -0.185129071598951 0.3722 0.533 3563157 BCB03_000797 COc1ccc(CN2C(C)Cc3cc(OC)c(OC)cc3C2C=C)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 I09 compound treatment -0.182 -0.161 -0.38 0.0 0.00894 0.02 -0.289 -0.253862694300518 -0.522990828121568 -0.5063 -0.7837 3188806 BCB03_000798 CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]4(C)CC[C@H](OC(=O)c5ccccc5)C(C)(C)C4CC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 I10 compound treatment 0.143 0.164 0.39 0.0 0.00894 0.02 0.625 0.660137305699482 1.3599704246935 1.0223 0.723 3563158 BCB03_000799 COc1ccc(CN2C(C)Cc3cc(OC)c(OC)cc3C2C4CC4)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 I11 compound treatment 0.0 0.0211 0.05 -0.167 -0.158 -0.43 -0.095 -0.0598626943005181 -0.123325091747253 -0.2933 -0.6457 3188807 BCB03_000800 COc1ccc(cc1)C(=O)O[C@H]2CC[C@@]3(C)C(CCC4=C3CC[C@]5(C)[C@H](CC[C@@]45C)[C@H](C)CCCC(C)C)C2(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 I12 compound treatment -0.167 -0.146 -0.34 0.045 0.0539 0.15 -0.105 -0.0698626943005181 -0.143926418364486 -0.1957 -0.4884 3563159 BCB03_000801 COCC#CC1N(Cc2ccc(OC)cc2)C(C)Cc3cc(OC)c(OC)cc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 I13 compound treatment -0.032 -0.0109 -0.03 -0.118 -0.109 -0.3 -0.143 -0.107862694300518 -0.22221145950997 -0.3161 -0.8453 3071124 BCB03_000802 COc1cccc(c1)C(=O)O[C@H]2CC[C@@]3(C)C(CCC4=C3CC[C@]5(C)[C@H](CC[C@@]45C)[C@H](C)CCCC(C)C)C2(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 I14 compound treatment 0.444 0.465 1.09 -0.235 -0.226 -0.62 -0.119 -0.0838626943005181 -0.172768275628612 0.1734 0.1365 3614506 BCB03_000803 CCCCOc1ccc(/C=C/C(=O)NO)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 I15 compound treatment 0.378 0.399 0.94 0.0 0.00894 0.02 0.16 0.195137305699482 0.402008736992182 0.7884 0.7717 3188924 BCB03_000804 CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]4(C)CC[C@H](OC(=O)c5ccc(Br)cc5)C(C)(C)C4CC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 I16 compound treatment 0.22 0.241 0.57 0.0 0.00894 0.02 0.087 0.122137305699482 0.251619052686383 0.4869 0.7841 3614510 BCB03_000805 ONC(=O)/C=C/c1ccc(OC2CCCCC2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 I17 compound treatment 0.08 0.101 0.24 0.207 0.216 0.59 -0.138 -0.102862694300518 -0.211910796201354 0.3576 0.5309 3188925 BCB03_000806 CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]4(C)CC[C@H](OC(=O)c5ccc(N)cc5)C(C)(C)C4CC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 I18 compound treatment -0.333 -0.312 -0.73 -0.148 -0.139 -0.38 -0.048 -0.0128626943005181 -0.0264988566462592 -0.6595 -0.7968 3614513 BCB03_000807 COc1ccc(/C=C/C(=O)NO)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 I19 compound treatment -0.29 -0.269 -0.63 0.625 0.634 1.74 0.048 0.0831373056994819 0.171273878879175 0.7394 0.3973 3614517 BCB03_000808 COC(=O)[C@H](Cc1ccccc1)N(CC#C)O[C@@H](/C=C/[C@@H](O)Cc2ccccc2)C3CC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 I20 compound treatment 0.071 0.0921 0.22 -0.04 -0.0311 -0.09 -0.143 -0.107862694300518 -0.22221145950997 -0.0524 -0.1629 3614521 BCB03_000809 ONC(=O)/C=C/c1ccc(O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 I21 mock treatment 0.579 0.6 1.41 0.0 0.00894 0.02 -0.2 -0.164862694300518 -0.339639021228197 0.6332 0.436 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 I22 mock treatment -0.143 -0.122 -0.29 -0.13 -0.121 -0.33 0.158 0.193137305699482 0.397888471668735 -0.1279 -0.2158 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 I23 compound treatment -0.143 -0.122 -0.29 -0.207 -0.198 -0.54 -0.105 -0.0698626943005181 -0.143926418364486 -0.5628 -0.8909 3614524 BCB03_000810 COC(=O)[C@H](Cc1ccccc1)N2CC3=CCCC=C[C@H]3[C@@H]2[C@@H](O)Cc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 I24 compound treatment -0.156 -0.135 -0.32 0.115 0.124 0.34 -0.053 -0.0178626943005181 -0.0367995199548755 -0.0078 -0.0167 3614525 BCB03_000811 ONC(=O)/C=C/c1ccc(OCCc2ccccc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 J01 compound treatment 0.087 0.108 0.25 -0.062 -0.0531 -0.15 -0.244 -0.208862694300518 -0.430284858344021 -0.1857 -0.3568 3614528 BCB03_000812 COC(=O)c1cn(CC(=O)Nc2ccon2)nn1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 J02 mock treatment -0.333 -0.312 -0.73 -0.118 -0.109 -0.3 0.167 0.202137305699482 0.416429665624245 -0.3562 -0.3978 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 J03 compound treatment -0.25 -0.229 -0.54 0.0 0.00894 0.02 0.071 0.106137305699482 0.21865693009881 -0.1704 -0.293 3614530 BCB03_000813 COC(=O)c1cn(C[C@H](Cc2ccccc2)NC(=O)Nc3ccccc3)nn1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 J04 mock treatment -0.083 -0.0619 -0.15 -0.05 -0.0411 -0.11 0.105 0.140137305699482 0.288701440597402 0.0175 0.0511 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 J05 mock treatment 0.042 0.0631 0.15 0.292 0.301 0.83 0.105 0.140137305699482 0.288701440597402 0.7298 0.8215 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 J06 mock treatment 0.0 0.0211 0.05 0.13 0.139 0.38 -0.083 -0.0478626943005181 -0.0986034998065738 0.1922 0.4835 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 J07 compound treatment -0.136 -0.115 -0.27 0.17 0.179 0.49 -0.04 -0.0048626943005181 -0.010017795352473 0.1221 0.2175 3614532 BCB03_000814 O=C(Cn1cc(nn1)C2(CCCCC2)NC(=O)Nc3ccccc3)N4CCN(CC4)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 J08 mock treatment 0.0 0.0211 0.05 -0.167 -0.158 -0.43 -0.091 -0.0558626943005181 -0.11508456110036 -0.2885 -0.6383 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 J09 compound treatment 0.267 0.288 0.68 -0.179 -0.17 -0.47 -0.095 -0.0598626943005181 -0.123325091747253 0.0503 0.0605 3614534 BCB03_000815 NC(=N)NCc1cn(CC(=O)N2CCN(CC2)c3ccccc3)nn1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 J10 mock treatment -0.143 -0.122 -0.29 0.231 0.24 0.66 -0.182 -0.146862694300518 -0.302556633317178 0.0404 0.0518 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 J11 compound treatment 0.0 0.0211 0.05 -0.37 -0.361 -0.99 0.05 0.0851373056994819 0.175394144202622 -0.4428 -0.439 3614535 BCB03_000816 CC(=O)Nc1ccccc1c2cn(CC(=O)N3CCN(CC3)c4ccccc4)nn2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 J12 mock treatment -0.111 -0.0899 -0.21 -0.031 -0.0221 -0.06 0.05 0.0851373056994819 0.175394144202622 -0.0558 -0.1984 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 J13 compound treatment -0.105 -0.0839 -0.2 0.063 0.0719 0.2 -0.219 -0.183862694300518 -0.378781541800939 -0.2185 -0.4642 3614536 BCB03_000817 O=C(Cn1cc(nn1)C2(CCCCC2)NC(=O)Nc3ccccc3)N4CCOCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 J14 mock treatment 0.0 0.0211 0.05 -0.062 -0.0531 -0.15 -0.269 -0.233862694300518 -0.481788174887103 -0.3336 -0.6596 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 J15 compound treatment 0.074 0.0951 0.22 0.0 0.00894 0.02 0.08 0.115137305699482 0.23719812405432 0.2803 0.8572 3614537 BCB03_000818 CC(=O)Nc1ccccc1c2cn(CC(=O)N3CCOCC3)nn2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 J16 mock treatment 0.04 0.0611 0.14 -0.061 -0.0521 -0.14 0.0 0.0351373056994819 0.072387511116458 0.0422 0.1961 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 J17 compound treatment 0.385 0.406 0.96 0.037 0.0459 0.13 0.05 0.0851373056994819 0.175394144202622 0.7257 0.7409 3556424 BCB03_000819 COC(=O)c1c(C(=O)OC)c2oc1CC[C@H](CO)NC(=O)N[C@@H](Cc3ccccc3)C(=O)NCc4cn(C[C@H](Cc5ccccc5)NC2=O)nn4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 J18 mock treatment -0.053 -0.0319 -0.08 -0.241 -0.232 -0.64 -0.356 -0.320862694300518 -0.661019716457028 -0.7931 -0.8606 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 J19 compound treatment -0.148 -0.127 -0.3 0.682 0.691 1.9 0.03 0.0651373056994819 0.134191490968156 1.0013 0.5197 3614538 BCB03_000820 Cc1ccc(cc1)S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCn3cc(nn3)c4ccccc4N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 J20 mock treatment 0.0 0.0211 0.05 -0.143 -0.134 -0.37 0.348 0.383137305699482 0.789313677396158 0.2717 0.3114 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 J21 mock treatment 0.133 0.154 0.36 0.192 0.201 0.55 -0.25 -0.214862694300518 -0.442645654314361 0.2725 0.3428 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 J22 mock treatment -0.1 -0.0789 -0.19 -0.233 -0.224 -0.62 -0.111 -0.0758626943005181 -0.156287214334825 -0.5528 -0.8354 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 J23 compound treatment 0.067 0.0881 0.21 -0.057 -0.0481 -0.13 0.0 0.0351373056994819 0.072387511116458 0.0852 0.3327 3614540 BCB03_000821 Cc1ccc(cc1)S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCn3cc(nn3)c4ccccc4N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 J24 mock treatment -0.25 -0.229 -0.54 -0.032 -0.0231 -0.06 -0.053 -0.0178626943005181 -0.0367995199548755 -0.3687 -0.6785 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 K01 compound treatment -0.286 -0.265 -0.62 0.167 0.176 0.48 0.095 0.130137305699482 0.268100113980169 0.0741 0.089 3614545 BCB03_000822 COC(=O)[C@H](Cc1ccccc1)N2CC3=CC(=O)[C@H](C4CC4)[C@H]3[C@@H]2[C@@H](O)Cc5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 K02 compound treatment -0.02 0.00112 0.0 0.105 0.114 0.31 0.077 0.112137305699482 0.23101772606915 0.3157 0.8112 3614548 BCB03_000823 COc1ccc(CCCOc2ccc(/C=C/C(=O)NO)cc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 K03 compound treatment 0.0 0.0211 0.05 0.176 0.185 0.51 0.129 0.164137305699482 0.33814462447876 0.5173 0.8447 3614553 BCB03_000824 O=C1C=C2CN3[C@H]([C@@H]2[C@H]1C4CC4)[C@H](Cc5ccccc5)OC(=O)[C@@H]3Cc6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 K04 compound treatment -0.181 -0.16 -0.38 0.091 0.0999 0.27 -0.029 0.0061373056994819 0.0126436639264831 -0.0513 -0.1101 3614558 BCB03_000825 ONC(=O)/C=C/c1ccc(OCCc2ccccn2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 K05 compound treatment -0.08 -0.0589 -0.14 0.026 0.0349 0.1 -0.191 -0.155862694300518 -0.321097827272687 -0.2099 -0.5789 3614560 BCB03_000826 COC(=O)C1(CCCC1)N2CC3=CCCC=C[C@H]3[C@@H]2[C@@H](O)Cc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 K06 compound treatment -0.208 -0.187 -0.44 0.056 0.0649 0.18 0.347 0.382137305699482 0.787253544734434 0.3037 0.3304 3614562 BCB03_000827 ONC(=O)/C=C/c1ccc(OCCNCc2ccccc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 K07 mock treatment -0.04 -0.0189 -0.04 -0.172 -0.163 -0.45 -0.128 -0.0928626943005181 -0.191309469584121 -0.3948 -0.807 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 K08 mock treatment -0.118 -0.0969 -0.23 0.034 0.0429 0.12 -0.207 -0.171862694300518 -0.35405994986026 -0.2679 -0.6126 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 K09 compound treatment -0.176 -0.155 -0.36 -0.179 -0.17 -0.47 0.15 0.185137305699482 0.381407410374949 -0.2599 -0.3689 3614565 BCB03_000828 C=C/C=C/[C@H]1[C@@H]2[C@H](Cc3ccccc3)OC(=O)C4(CCCC4)N2CC1=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 K10 compound treatment -0.056 -0.0349 -0.08 -0.135 -0.126 -0.35 -0.143 -0.107862694300518 -0.22221145950997 -0.3756 -0.8952 1065487 BCB03_000829 ONC(=O)CCCc1ccccc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 K11 compound treatment -0.187 -0.166 -0.39 -0.345 -0.336 -0.92 -0.077 -0.0418626943005181 -0.0862427038362341 -0.8082 -0.8033 3614570 BCB03_000830 O=C1O[C@@H](Cc2ccccc2)[C@H]3[C@@H]4C=CCCC=C4CN3C51CCCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 K12 compound treatment -0.167 -0.146 -0.34 0.069 0.0779 0.21 0.034 0.0691373056994819 0.142432021615049 0.0077 0.0181 3614573 BCB03_000831 CCCC(CCC)C(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 K13 compound treatment 0.0 0.0211 0.05 -0.059 -0.0501 -0.14 -0.087 -0.0518626943005181 -0.106844030453467 -0.1124 -0.6207 3614575 BCB03_000832 COC(=O)C1(CCCC1)N2CC3=C[C@@H]([C@@H](O)Cc4ccccc4)n5n([C@@H]3[C@H](O2)C6CC6)c(=O)n(C)c5=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 K14 compound treatment 0.154 0.175 0.41 0.156 0.165 0.45 -0.348 -0.312862694300518 -0.644538655163241 0.1274 0.1433 3614578 BCB03_000833 Oc1ccc2ncnc(NCC=C)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 K15 mock treatment -0.12 -0.0989 -0.23 0.161 0.17 0.47 -0.226 -0.190862694300518 -0.393202470433002 -0.0917 -0.1404 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 K16 mock treatment 0.217 0.238 0.56 -0.267 -0.258 -0.71 0.057 0.0921373056994819 0.189815072834685 0.0236 0.0256 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 K17 compound treatment -0.083 -0.0619 -0.15 -0.104 -0.0951 -0.26 -0.016 0.0191373056994819 0.0394253885288856 -0.2121 -0.7032 3614579 BCB03_000834 COC(=O)C1(CCCC1)N2CC3=C[C@@H](C4CC4)n5n([C@H]3[C@@H]2[C@@H](O)Cc6ccccc6)c(=O)n(C)c5=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 K18 compound treatment -0.217 -0.196 -0.46 -0.267 -0.258 -0.71 -0.217 -0.181862694300518 -0.374661276477493 -0.8917 -0.9641 3614582 BCB03_000835 CCCNc1ncnc2ccc(O)cc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 K19 compound treatment 0.333 0.354 0.83 0.241 0.25 0.69 2.955 2.99013730569948 3.21703220562883 2.7348 0.8059 3614584 BCB03_000836 COC(=O)C1(CCCC1)N2C[C@](C)(OC)O[C@@H](Cc3ccccc3)[C@H]2/C=C/C4CC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 K20 compound treatment 0.0 0.0211 0.05 -0.129 -0.12 -0.33 0.0 0.0351373056994819 0.072387511116458 -0.12 -0.3515 2065681 BCB03_000837 CC1=C2[C@H](OB(O)C[C@@H]2[C@H]3[C@@H](C1)C(=O)N(Cc4ccccc4)C3=O)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 K21 compound treatment 0.056 0.0771 0.18 -0.107 -0.0981 -0.27 0.048 0.0831373056994819 0.171273878879175 0.0481 0.1309 3614590 BCB03_000838 COC(=O)C1(CCCC1)N2CC(=C)[C@@H](/C=C/C=C)[C@@H]2[C@@H](O)Cc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 K22 compound treatment -0.176 -0.155 -0.36 0.7 0.709 1.95 -0.05 -0.0148626943005181 -0.0306191219697057 0.8966 0.4524 3216001 BCB03_000839 COCC1=C2[C@H](OB(O)C[C@@H]2[C@H]3[C@@H](C1)C(=O)N(Cc4ccccc4)C3=O)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 K23 mock treatment 0.063 0.0841 0.2 0.242 0.251 0.69 0.0 0.0351373056994819 0.072387511116458 0.5541 0.7686 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 K24 mock treatment 0.167 0.188 0.44 -0.042 -0.0331 -0.09 -0.133 -0.0978626943005181 -0.201610132892737 0.0867 0.1752 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 L01 compound treatment 0.593 0.614 1.44 0.667 0.676 1.86 -0.345 -0.309862694300518 -0.638358257178072 1.5379 0.6308 3614594 BCB03_000840 Nc1ccccc1c2cn(CC(=O)Nc3nccs3)nn2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 L02 mock treatment -0.269 -0.248 -0.58 0.0 0.00894 0.02 -0.029 0.0061373056994819 0.0126436639264831 -0.3152 -0.5399 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 L03 compound treatment 0.296 0.317 0.75 0.323 0.332 0.91 0.295 0.330137305699482 0.680126646324824 1.35 0.9923 3614596 BCB03_000841 Nc1ccccc1c2cn(CC(=O)Nc3ccon3)nn2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 L04 mock treatment -0.226 -0.205 -0.48 -0.205 -0.196 -0.54 -0.146 -0.110862694300518 -0.22839185749514 -0.7212 -0.9513 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 L05 compound treatment 0.586 0.607 1.43 0.086 0.0949 0.26 0.205 0.240137305699482 0.494714706769729 1.2608 0.822 3556414 BCB03_000842 COC(=O)c1c(C(=O)OC)c2oc1CC[C@@H](CO)NC(=O)N[C@H](Cc3ccccc3)c4cn(C[C@@H](Cc5ccccc5)NC2=O)nn4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 L06 mock treatment -0.194 -0.173 -0.41 0.053 0.0619 0.17 0.224 0.259137305699482 0.533857227342472 0.1717 0.248 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 L07 mock treatment -0.226 -0.205 -0.48 0.393 0.402 1.1 -0.056 -0.0208626943005181 -0.0429799179400454 0.3346 0.2775 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 L08 mock treatment 0.13 0.151 0.36 0.448 0.457 1.26 -0.261 -0.225862694300518 -0.465307113593317 0.6615 0.4775 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 L09 compound treatment 0.35 0.371 0.87 0.278 0.287 0.79 -0.025 0.0101373056994819 0.0208841945733762 0.9713 0.8256 3556416 BCB03_000843 COC(=O)c1c(C(=O)OC)c2oc1CC[C@@H](CO)NC(=O)N[C@H](Cc3ccccc3)c4cn(C[C@H](Cc5ccccc5)NC2=O)nn4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 L10 mock treatment 0.211 0.232 0.55 0.133 0.142 0.39 0.203 0.238137305699482 0.490594441446283 0.8237 0.9909 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 L11 compound treatment 0.067 0.0881 0.21 -0.191 -0.182 -0.5 0.217 0.252137305699482 0.519436298710409 0.1308 0.1743 3614599 BCB03_000844 CN1C(=O)[C@@H]2[C@H](C1=O)[C@]34COC[C@@H](N4C(=O)[C@@]2(O3)C(=O)C)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 L12 mock treatment -0.111 -0.0899 -0.21 0.206 0.215 0.59 0.286 0.321137305699482 0.661585452369314 0.6009 0.6591 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 L13 compound treatment 0.048 0.0691 0.16 0.0 0.00894 0.02 -0.3 -0.264862694300518 -0.545652287400524 -0.207 -0.3632 3614605 BCB03_000845 Cc1ccc(cc1)S(=O)(=O)N2CCC[C@H]2Cn3cc(nn3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 L14 mock treatment 0.2 0.221 0.52 -0.167 -0.158 -0.43 0.0 0.0351373056994819 0.072387511116458 0.0914 0.1341 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 L15 mock treatment -0.038 -0.0169 -0.04 0.258 0.267 0.73 0.182 0.217137305699482 0.447331655550094 0.6588 0.766 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 L16 mock treatment 0.379 0.4 0.94 0.0 0.00894 0.02 0.086 0.121137305699482 0.24955892002466 0.7017 0.7204 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 L17 compound treatment -0.04 -0.0189 -0.04 -0.132 -0.123 -0.34 0.116 0.151137305699482 0.311362899876358 -0.0411 -0.089 3614607 BCB03_000846 CN1C(=O)[C@H]2[C@@H](C1=O)[C@@]34COC[C@@H](N4C(=O)[C@]2(O3)C(=O)C)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 L18 mock treatment -0.269 -0.248 -0.58 -0.216 -0.207 -0.57 -0.182 -0.146862694300518 -0.302556633317178 -0.8398 -0.9664 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 L19 compound treatment -0.069 -0.0479 -0.11 0.045 0.0539 0.15 -0.211 -0.175862694300518 -0.362300480507153 -0.1886 -0.4631 3614609 BCB03_000847 CC(=O)[C@@]1(O[C@@]23COC[C@@H](N3C1=O)c4ccccc4)[C@H]5[C@@H]2C(=O)N(C5=O)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 L20 mock treatment 0.045 0.0661 0.16 -0.069 -0.0601 -0.17 -0.162 -0.126862694300518 -0.261353980082712 -0.1564 -0.4519 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 L21 compound treatment -0.111 -0.0899 -0.21 -0.22 -0.211 -0.58 0.081 0.116137305699482 0.239258256716043 -0.3188 -0.4815 3614611 BCB03_000848 CC(=O)[C@]1(O[C@]23COC[C@@H](N3C1=O)c4ccccc4)[C@@H]5[C@H]2C(=O)N(C5=O)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 L22 mock treatment -0.105 -0.0839 -0.2 0.188 0.197 0.54 0.571 0.606137305699482 1.24872326096045 0.9195 0.6686 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 L23 mock treatment -0.103 -0.0819 -0.19 0.211 0.22 0.6 -0.241 -0.205862694300518 -0.424104460358851 -0.0071 -0.0094 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 L24 mock treatment -0.059 -0.0379 -0.09 0.069 0.0779 0.21 -0.167 -0.131862694300518 -0.271654643391329 -0.0846 -0.2369 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 M01 compound treatment 1.143 1.16 2.56 -0.05 -0.0411 -0.11 -0.258 -0.222862694300518 -0.459126715608147 1.1496 0.4411 3614612 BCB03_000849 COC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](N3CC4=CC(=O)[C@H](C5CC5)[C@H]4[C@@H]3[C@@H](O)Cc6ccccc6)C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 M02 compound treatment -0.048 -0.0269 -0.06 -0.211 -0.202 -0.56 -0.114 -0.0788626943005181 -0.162467612319995 -0.4509 -0.7748 3215997 BCB03_000850 OB1C[C@@H]2[C@H]3[C@@H](CC(=C2[C@H](O1)c4ccccc4)COc5ccccc5)C(=O)N(Cc6ccccc6)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 M03 compound treatment 0.161 0.182 0.43 -0.118 -0.109 -0.3 -0.149 -0.113862694300518 -0.23457225548031 -0.0611 -0.1066 3614614 BCB03_000851 COC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](N3CC(=C)[C@@H](/C=C/C=C)[C@@H]3[C@@H](O)Cc4ccccc4)C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 M04 compound treatment -0.266 -0.245 -0.58 -0.105 -0.0961 -0.26 0.034 0.0691373056994819 0.142432021615049 -0.4027 -0.6201 3216003 BCB03_000852 CN1C(=O)[C@@H]2CC(=C3[C@H](OB(O)C[C@@H]3[C@@H]2C1=O)c4ccccc4)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 M05 compound treatment 0.12 0.141 0.33 -0.24 -0.231 -0.63 -0.143 -0.107862694300518 -0.22221145950997 -0.3032 -0.4042 3614616 BCB03_000853 O=C1C=C2CN3[C@H]([C@@H]2[C@H]1C4CC4)[C@H](Cc5ccccc5)OC(=O)C63CCCC6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 M06 compound treatment 1.095 1.12 2.51 -0.19 -0.181 -0.5 -0.1 -0.0648626943005181 -0.133625755055869 1.0855 0.4234 3215999 BCB03_000854 COCC1=C2[C@H](OB(O)C[C@@H]2[C@H]3[C@@H](C1)C(=O)N(C)C3=O)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 M07 compound treatment -0.111 -0.0899 -0.21 0.136 0.145 0.4 0.053 0.0881373056994819 0.181574542187792 0.2127 0.4375 3614620 BCB03_000855 COC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](N[C@@H](/C=C/C3CC3)[C@H](O)Cc4ccccc4)C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 M08 compound treatment 0.0 0.0211 0.05 -0.208 -0.199 -0.55 -0.218 -0.182862694300518 -0.376721409139216 -0.5046 -0.7577 3215995 BCB03_000856 CN1C(=O)[C@@H]2CC(=C3[C@H](OB(O)C[C@@H]3[C@@H]2C1=O)c4ccccc4)COc5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 M09 mock treatment 0.235 0.256 0.6 0.045 0.0539 0.15 0.048 0.0831373056994819 0.171273878879175 0.5323 0.827 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 M10 mock treatment 0.0 0.0211 0.05 0.087 0.0959 0.26 0.474 0.509137305699482 1.04889039277329 0.7865 0.7264 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 M11 compound treatment 0.0 0.0211 0.05 -0.04 -0.0311 -0.09 0.0 0.0351373056994819 0.072387511116458 0.0212 0.1732 3614624 BCB03_000857 COC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](N(CC#C)[C@@H](/C=C/C3CC3)[C@H](O)Cc4ccccc4)C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 M12 compound treatment -0.111 -0.0899 -0.21 -0.125 -0.116 -0.32 -0.105 -0.0698626943005181 -0.143926418364486 -0.3893 -0.9523 3215892 BCB03_000858 CC1=C2[C@H](OB(O)C[C@@H]2n3n(C1)c(=O)n(c4ccccc4)c3=O)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 M13 mock treatment 1.538 1.56 2.92 -0.118 -0.109 -0.3 -0.174 -0.138862694300518 -0.286075572023392 1.348 0.457 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 M14 mock treatment 0.043 0.0641 0.15 0.056 0.0649 0.18 0.064 0.0991373056994819 0.204236001466748 0.308 0.9926 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 M15 compound treatment -0.08 -0.0589 -0.14 0.067 0.0759 0.21 -0.133 -0.0978626943005181 -0.201610132892737 -0.0759 -0.2361 3614627 BCB03_000859 O[C@@H](Cc1ccccc1)[C@H]2O[C@@H](Cc3ccccc3)[C@@H](/C=C/C4CC4)N2CC#C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 M16 compound treatment -0.32 -0.299 -0.7 0.111 0.12 0.33 -0.057 -0.0218626943005181 -0.0450400506017686 -0.2417 -0.3107 3215890 BCB03_000860 COCC1=C2[C@H](OB(O)C[C@@H]2n3n(C1)c(=O)n(c4ccccc4)c3=O)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 M17 compound treatment 0.63 0.651 1.53 0.0 0.00894 0.02 -0.049 -0.0138626943005181 -0.0285589893079824 0.882 0.5757 3562141 BCB03_000861 COC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](N(CC#C)[C@H](/C=C/C3CC3)[C@@H](O)Cc4ccccc4)C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 M18 compound treatment 0.111 0.132 0.31 -0.13 -0.121 -0.33 -0.074 -0.0388626943005181 -0.0800623058510643 -0.0588 -0.1273 3215888 BCB03_000862 OB1C[C@H]2C(=C(COc3ccccc3)Cn4n2c(=O)n(c5ccccc5)c4=O)[C@H](O1)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 M19 compound treatment -0.184 -0.163 -0.38 0.083 0.0919 0.25 0.034 0.0691373056994819 0.142432021615049 0.0069 0.0143 3614632 BCB03_000863 O=C1O[C@H](C2CCCCC2)[C@H](/C=C/C3CC3)N(CC#C)C1Cc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 M20 compound treatment -0.114 -0.0929 -0.22 0.0 0.00894 0.02 -0.017 0.0181373056994819 0.0373652558671624 -0.0904 -0.4053 3215943 BCB03_000864 CC1=C2[C@H](OB(O)C[C@@H]2[C@H]3[C@@H](C1)C(=O)c4ccccc4C3=O)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 M21 compound treatment -0.062 -0.0409 -0.1 -0.172 -0.163 -0.45 -0.185 -0.149862694300518 -0.308737031302348 -0.4924 -0.8912 3614636 BCB03_000865 O=C1O[C@@H]([C@@H]2[C@H]3C=CCCC=C3CN2C1Cc4ccccc4)C5CCCCC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 M22 compound treatment 0.214 0.235 0.55 -0.043 -0.0341 -0.09 -0.214 -0.178862694300518 -0.368480878492323 0.0526 0.0783 3215941 BCB03_000866 COCC1=C2[C@H](OB(O)C[C@@H]2[C@H]3[C@@H](C1)C(=O)c4ccccc4C3=O)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 M23 compound treatment 0.067 0.0881 0.21 0.381 0.39 1.07 0.4 0.435137305699482 0.896440575805768 1.2558 0.8892 3614641 BCB03_000867 COC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](N3[C@H](/C=C/C4CC4)[C@H](Cc5ccccc5)OC3=O)C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 M24 compound treatment 0.05 0.0711 0.17 0.409 0.418 1.15 -0.111 -0.0758626943005181 -0.156287214334825 0.6694 0.5716 3215939 BCB03_000868 OB1C[C@@H]2[C@H]3[C@@H](CC(=C2[C@H](O1)c4ccccc4)COc5ccccc5)C(=O)c6ccccc6C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 N01 compound treatment 0.087 0.108 0.25 -0.125 -0.116 -0.32 1.85 1.88513730569948 2.76904734191401 1.5614 0.5579 3614646 BCB03_000869 C=CCOC(=O)[C@@]1(O[C@@]23COC[C@@H](N3C1=O)c4ccccc4)[C@H]5[C@@H]2C(=O)N(C5=O)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 N02 mock treatment -0.286 -0.265 -0.62 0.067 0.0759 0.21 -0.045 -0.0098626943005181 -0.0203184586610893 -0.251 -0.3818 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 N03 compound treatment -0.081 -0.0599 -0.14 -0.056 -0.0471 -0.13 -0.094 -0.0588626943005181 -0.12126495908553 -0.226 -0.9981 3614650 BCB03_000870 C=CCOC(=O)[C@]1(O[C@]23COC[C@@H](N3C1=O)c4ccccc4)[C@@H]5[C@H]2C(=O)N(C5=O)c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 N04 mock treatment -0.067 -0.0459 -0.11 -0.03 -0.0211 -0.06 0.034 0.0691373056994819 0.142432021615049 -0.0135 -0.0718 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 N05 compound treatment -0.043 -0.0219 -0.05 -0.033 -0.0241 -0.07 -0.1 -0.0648626943005181 -0.133625755055869 -0.145 -0.9196 3614652 BCB03_000871 O=C(NCc1ccccc1)[C@@]2(O[C@@]34COC[C@@H](N4C2=O)c5ccccc5)[C@H]6[C@@H]3C(=O)N(C6=O)c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 N06 mock treatment 0.053 0.0741 0.17 0.143 0.152 0.42 0.154 0.189137305699482 0.389647941021842 0.5667 0.949 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 N07 compound treatment 0.579 0.6 1.41 -0.077 -0.0681 -0.19 -0.133 -0.0978626943005181 -0.201610132892737 0.5907 0.4107 3614656 BCB03_000872 O=C(NCCc1c[nH]c2ccccc12)[C@@]3(O[C@@]45COC[C@@H](N5C3=O)c6ccccc6)[C@H]7[C@@H]4C(=O)N(C7=O)c8ccccc8 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 N08 mock treatment 0.231 0.252 0.59 -0.28 -0.271 -0.74 0.125 0.160137305699482 0.329904093831867 0.1029 0.1021 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 N09 mock treatment 0.063 0.0841 0.2 -0.107 -0.0981 -0.27 -0.08 -0.0448626943005181 -0.0924231018214039 -0.0947 -0.273 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 N10 mock treatment 0.05 0.0711 0.17 -0.056 -0.0471 -0.13 0.0 0.0351373056994819 0.072387511116458 0.0637 0.2852 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 N11 compound treatment 0.188 0.209 0.49 0.037 0.0459 0.13 0.105 0.140137305699482 0.288701440597402 0.5236 0.8962 3614660 BCB03_000873 COC(=O)c1c(COC[C@@H](NC(=O)N(C)Cc2ccccc2)c3ccccc3)oc(C(=O)OCC=C)c1C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 N12 mock treatment 0.045 0.0661 0.16 0.0 0.00894 0.02 0.105 0.140137305699482 0.288701440597402 0.2707 0.8231 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 N13 mock treatment 0.0 0.0211 0.05 0.188 0.197 0.54 -0.056 -0.0208626943005181 -0.0429799179400454 0.3163 0.5802 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 N14 mock treatment -0.048 -0.0269 -0.06 0.188 0.197 0.54 -0.243 -0.207862694300518 -0.428224725682298 0.0287 0.0414 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 N15 compound treatment -0.042 -0.0209 -0.05 0.15 0.159 0.44 0.176 0.211137305699482 0.434970859579754 0.4749 0.768 3614664 BCB03_000874 COc1cc(/C=C(\C#N)/C(=O)Nc2nnc(s2)C(F)(F)F)ccc1OCc3ccc(cc3C(F)(F)F)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 N16 mock treatment 0.208 0.229 0.54 -0.15 -0.141 -0.39 0.0 0.0351373056994819 0.072387511116458 0.1292 0.1935 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 N17 compound treatment -0.22 -0.199 -0.47 -0.194 -0.185 -0.51 -0.1 -0.0648626943005181 -0.133625755055869 -0.6408 -0.9106 1917883 BCB03_000875 O/N=C/1\C2(CCCCC2)C(=O)N(O)C31CCCC=C3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 N18 mock treatment 0.2 0.221 0.52 0.038 0.0469 0.13 -0.333 -0.297862694300518 -0.613636665237392 0.0205 0.0252 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 N19 compound treatment -0.25 -0.229 -0.54 -0.183 -0.174 -0.48 0.724 0.759137305699482 1.56392355820411 0.3159 0.1835 3614668 BCB03_000876 C[C@@]12CCC3[C@@]4(C)CC[C@H](O)CC54C=CC3(C2CC[C@@]1(O)CN6CCC(CC6)n7c(=O)[nH]c8ccccc78)C(=C5)C(=O)c9cc%10ccccc%10s9 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 N20 mock treatment 0.071 0.0921 0.22 0.074 0.0829 0.23 -0.375 -0.339862694300518 -0.70016223702977 -0.1475 -0.1922 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 N21 compound treatment -0.667 -0.646 -1.52 -0.308 -0.299 -0.82 -0.412 -0.376862694300518 -0.776387145513531 -1.7999 -0.9504 3614669 BCB03_000877 C[C@@]12CCC3[C@@]4(C)CC[C@H](O)CC54C=CC3(C2CC[C@@]1(O)CN6CCC(CC6)n7c(=O)[nH]c8ccccc78)C(=C5)C(=O)C9CCCCC9 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 N22 mock treatment -0.13 -0.109 -0.26 0.176 0.185 0.51 0.059 0.0941373056994819 0.193935338158131 0.2575 0.4283 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 N23 compound treatment -0.133 -0.112 -0.26 -0.148 -0.139 -0.38 -0.5 -0.464862694300518 -0.957678819745179 -0.9255 -0.8697 3614671 BCB03_000878 C[C@@]12CCC3[C@@]4(C)CC[C@H](O)CC54C=CC3(C2CC[C@@]1(O)CN6CCC(CC6)C(=O)N)C(=C5)C(=O)c7ccc(F)c(F)c7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 N24 mock treatment 0.111 0.132 0.31 -0.107 -0.0981 -0.27 0.105 0.140137305699482 0.288701440597402 0.1906 0.3792 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 O01 compound treatment -0.25 -0.229 -0.54 -0.105 -0.0961 -0.26 0.037 0.0721373056994819 0.148612419600219 -0.3775 -0.611 3614673 BCB03_000879 COC(=O)[C@H](Cc1ccccc1)N2[C@@H](/C=C/C3CC3)[C@@H](Cc4ccccc4)OC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 O02 compound treatment -0.296 -0.275 -0.65 -0.235 -0.226 -0.62 0.12 0.155137305699482 0.319603430523251 -0.5474 -0.5751 2065712 BCB03_000880 CC1=C([C@H](O)c2ccccc2)[C@H](CO)[C@H]3[C@@H](C1)C(=O)N(Cc4ccccc4)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 O03 compound treatment -0.045 -0.0239 -0.06 -0.162 -0.153 -0.42 0.278 0.313137305699482 0.645104391075528 0.0972 0.1259 3614677 BCB03_000881 COC(=O)C1(CCCC1)N2[C@H](/C=C/C3CC3)[C@H](Cc4ccccc4)OC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 O04 compound treatment -0.125 -0.104 -0.24 0.324 0.333 0.91 -0.115 -0.0798626943005181 -0.164527744981719 0.2921 0.3039 3215981 BCB03_000882 COCC1=C([C@H](O)c2ccccc2)[C@H](CO)[C@H]3[C@@H](C1)C(=O)N(Cc4ccccc4)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 O05 compound treatment -0.261 -0.24 -0.56 -0.125 -0.116 -0.32 0.0 0.0351373056994819 0.072387511116458 -0.4681 -0.7177 3614680 BCB03_000883 COC(=O)[C@H](Cc1ccccc1)N2[C@H](/C=C/C3CC3)[C@H](Cc4ccccc4)OC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 O06 compound treatment -0.08 -0.0589 -0.14 -0.1 -0.0911 -0.25 0.0 0.0351373056994819 0.072387511116458 -0.1826 -0.6191 3215977 BCB03_000884 OC[C@@H]1[C@H]2[C@@H](CC(=C1[C@H](O)c3ccccc3)COc4ccccc4)C(=O)N(Cc5ccccc5)C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 O07 compound treatment 1.042 1.06 2.45 0.63 0.639 1.76 -0.037 -0.0018626943005181 -0.00383739736730313 2.4268 0.8048 3563099 BCB03_000885 COC(=O)C1=CN(C)C(C)c2ccccc2C=C1C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 O08 compound treatment -0.053 -0.0319 -0.08 0.719 0.728 2.0 -0.143 -0.107862694300518 -0.22221145950997 0.9832 0.4882 2065737 BCB03_000886 CN1C(=O)[C@@H]2CC(=C([C@H](O)c3ccccc3)[C@H](CO)[C@@H]2C1=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 O09 compound treatment 0.294 0.315 0.74 -0.095 -0.0861 -0.24 0.318 0.353137305699482 0.727509697544459 0.7115 0.6679 3563100 BCB03_000887 CCOC(=O)C1=C2[C@@H](ON1)N(C)[C@H](C)c3ccccc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 O10 compound treatment 0.063 0.0841 0.2 -0.133 -0.124 -0.34 0.048 0.0831373056994819 0.171273878879175 0.0163 0.038 3215979 BCB03_000888 COCC1=C([C@H](O)c2ccccc2)[C@H](CO)[C@H]3[C@@H](C1)C(=O)N(C)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 O11 mock treatment 0.0 0.0211 0.05 0.222 0.231 0.63 0.087 0.122137305699482 0.251619052686383 0.5403 0.7894 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 O12 mock treatment -0.059 -0.0379 -0.09 0.192 0.201 0.55 -0.133 -0.0978626943005181 -0.201610132892737 0.1509 0.2539 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 O13 compound treatment 0.045 0.0661 0.16 0.158 0.167 0.46 0.087 0.122137305699482 0.251619052686383 0.4999 0.9159 3563102 BCB03_000889 CCOC(=O)C1=C2[C@@H](ON1)N(C)[C@@H](C)c3ccccc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 O14 compound treatment -0.043 -0.0219 -0.05 0.185 0.194 0.53 0.185 0.220137305699482 0.453512053535264 0.5398 0.7693 3215975 BCB03_000890 CN1C(=O)[C@@H]2CC(=C([C@H](O)c3ccccc3)[C@H](CO)[C@@H]2C1=O)COc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 O15 compound treatment 0.227 0.248 0.58 1.976 1.98 3.73 -0.171 -0.135862694300518 -0.279895174038222 2.3301 0.6152 3563103 BCB03_000891 CC1N(C)/C(=N\P(=O)(Oc2ccccc2)Oc3ccccc3)/Cc4ccccc14 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 O16 compound treatment -0.226 -0.205 -0.48 -0.125 -0.116 -0.32 -0.139 -0.103862694300518 -0.213970928863077 -0.5859 -0.9508 3215878 BCB03_000892 CC1=C([C@H](O)c2ccccc2)[C@H](CO)n3n(C1)c(=O)n(c4ccccc4)c3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 O17 compound treatment -0.28 -0.259 -0.61 -0.023 -0.0141 -0.04 -0.081 -0.0458626943005181 -0.0944832344831272 -0.4285 -0.6939 3563106 BCB03_000893 CN/1C(C=C)c2ccccc2C\C1=N\P(=O)(Oc3ccccc3)Oc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 O18 compound treatment -0.25 -0.229 -0.54 -0.065 -0.0561 -0.15 -0.187 -0.151862694300518 -0.312857296625794 -0.5804 -0.9048 3215876 BCB03_000894 COCC1=C([C@H](O)c2ccccc2)[C@H](CO)n3n(C1)c(=O)n(c4ccccc4)c3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 O19 compound treatment 0.292 0.313 0.74 0.25 0.259 0.71 -0.217 -0.181862694300518 -0.374661276477493 0.6198 0.5683 3563109 BCB03_000895 CCOC(=O)C1=C2[C@H](ON1)N(C)[C@@H](C3CC3)c4ccccc24 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 O20 compound treatment -0.118 -0.0969 -0.23 -0.074 -0.0651 -0.18 0.1 0.135137305699482 0.278400777288785 -0.0741 -0.1843 3215874 BCB03_000896 OC[C@H]1C(=C(COc2ccccc2)Cn3n1c(=O)n(c4ccccc4)c3=O)[C@H](O)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 O21 compound treatment 0.063 0.0841 0.2 0.0 0.00894 0.02 0.136 0.171137305699482 0.352565553110823 0.332 0.8196 3563111 BCB03_000897 CCOC(=O)C1=C2[C@@H](ON1)N(C)[C@@H](C3CC3)c4ccccc24 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 O22 compound treatment 0.0 0.0211 0.05 0.1 0.109 0.3 -0.087 -0.0518626943005181 -0.106844030453467 0.1398 0.4346 3216007 BCB03_000898 C[C@]1(C[C@@H]2[C@H]([C@H]/3CO1)C(=O)N(Cc4ccccc4)C2=O)\C3=C\c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 O23 compound treatment -0.056 -0.0349 -0.08 0.0 0.00894 0.02 -0.083 -0.0478626943005181 -0.0986034998065738 -0.0901 -0.6899 3563112 BCB03_000899 CN/1C(C2CC2)c3ccccc3C\C1=N\P(=O)(Oc4ccccc4)Oc5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 O24 compound treatment 0.235 0.256 0.6 0.115 0.124 0.34 0.152 0.187137305699482 0.385527675698396 0.7671 0.9682 3216011 BCB03_000900 COC[C@]1(C[C@@H]2[C@H]([C@H]/3CO1)C(=O)N(Cc4ccccc4)C2=O)\C3=C\c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 P01 compound treatment 0.409 0.43 1.01 0.125 0.134 0.37 -0.059 -0.0238626943005181 -0.0491603159252152 0.7683 0.7128 3614688 BCB03_000901 COc1ccc(cc1OC2CCCC2)C3=NOC(C3)C(=O)NO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 P02 mock treatment 0.087 0.108 0.25 0.034 0.0429 0.12 -0.138 -0.102862694300518 -0.211910796201354 0.0926 0.2635 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 P03 compound treatment 0.261 0.282 0.66 0.355 0.364 1.0 -0.154 -0.118862694300518 -0.244872918788926 0.8192 0.6687 3614690 BCB03_000902 CC(=O)c1ccc(NC(=S)Nc2ccc(Nc3ccccc3)cc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 P04 mock treatment 0.31 0.331 0.78 0.032 0.0409 0.11 -0.094 -0.0588626943005181 -0.12126495908553 0.4447 0.5584 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 P05 compound treatment 0.259 0.28 0.66 0.091 0.0999 0.27 -0.154 -0.118862694300518 -0.244872918788926 0.3976 0.5268 3614693 BCB03_000903 COC(=O)c1cn(CC(=O)O)nn1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 P06 mock treatment -0.258 -0.237 -0.56 -0.051 -0.0421 -0.12 -0.345 -0.309862694300518 -0.638358257178072 -0.757 -0.8852 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 P07 compound treatment 0.12 0.141 0.33 -0.143 -0.134 -0.37 0.413 0.448137305699482 0.92322230040817 0.512 0.4886 3614695 BCB03_000904 COC(=O)c1cn(CCC(=O)O)nn1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 P08 mock treatment -0.143 -0.122 -0.29 -0.071 -0.0621 -0.17 0.0 0.0351373056994819 0.072387511116458 -0.2222 -0.6509 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 P09 compound treatment -0.263 -0.242 -0.57 -0.034 -0.0251 -0.07 -0.2 -0.164862694300518 -0.339639021228197 -0.5644 -0.8471 1366116 BCB03_000905 Brc1ccc2ncnc(NCC=C)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 P10 mock treatment -0.095 -0.0739 -0.17 -0.1 -0.0911 -0.25 -0.127 -0.0918626943005181 -0.189249336922398 -0.3541 -0.9872 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 P11 mock treatment 0.619 0.64 1.51 0.148 0.157 0.43 -0.275 -0.239862694300518 -0.494148970857443 0.8331 0.5072 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 P12 mock treatment -0.059 -0.0379 -0.09 0.071 0.0799 0.22 0.321 0.356137305699482 0.733690095529629 0.499 0.6471 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 P13 compound treatment 0.333 0.354 0.83 -0.042 -0.0331 -0.09 -0.029 0.0061373056994819 0.0126436639264831 0.4358 0.52 1263689 BCB03_000906 Brc1ccc2ncnc(NCc3ccccc3)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 P14 mock treatment 0.077 0.0981 0.23 -0.167 -0.158 -0.43 0.286 0.321137305699482 0.661585452369314 0.2645 0.3208 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 P15 compound treatment -0.083 -0.0619 -0.15 -0.088 -0.0791 -0.22 0.067 0.102137305699482 0.210416399451917 -0.088 -0.2621 1385097 BCB03_000907 CCCNc1ncnc2ccc(Br)cc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 P16 mock treatment 0.103 0.124 0.29 0.207 0.216 0.59 -0.067 -0.0318626943005181 -0.0656413772190014 0.4733 0.7121 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 P17 compound treatment 0.074 0.0951 0.22 -0.036 -0.0271 -0.07 0.059 0.0941373056994819 0.193935338158131 0.1982 0.6493 3614697 BCB03_000908 CC(C)(C)OC(=O)NCCOCCOCCNc1ncnc2ccc(Br)cc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 P18 mock treatment -0.167 -0.146 -0.34 0.0 0.00894 0.02 -0.219 -0.183862694300518 -0.378781541800939 -0.4026 -0.7868 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 P19 compound treatment 0.036 0.0571 0.13 0.152 0.161 0.44 0.067 0.102137305699482 0.210416399451917 0.4544 0.8947 3614698 BCB03_000909 CCOc1ncnc2ccc(Br)cc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 P20 mock treatment 0.0 0.0211 0.05 0.444 0.453 1.24 -0.176 -0.140862694300518 -0.290195837346838 0.5797 0.4533 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 P21 compound treatment 0.15 0.171 0.4 0.24 0.249 0.68 0.125 0.160137305699482 0.329904093831867 0.8178 0.9515 1985613 BCB03_000910 C=CCNc1ncnc2ccccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 P22 mock treatment 0.421 0.442 1.04 0.242 0.251 0.69 0.979 1.01413730569948 2.08925738694354 2.2048 0.906 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 P23 compound treatment 0.25 0.271 0.64 0.143 0.152 0.42 -0.061 -0.0258626943005181 -0.0532805812486617 0.5785 0.7571 1412880 BCB03_000911 C(Nc1ncnc2ccccc12)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2283 P24 mock treatment -0.056 -0.0349 -0.08 -0.241 -0.232 -0.64 0.037 0.0721373056994819 0.148612419600219 -0.3297 -0.4997 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 A01 mock treatment -0.043 -0.0219 -0.05 0.125 0.134 0.37 -0.125 -0.0898626943005181 -0.185129071598951 0.0759 0.1828 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 A02 compound treatment -0.107 -0.0859 -0.2 0.125 0.134 0.37 0.357 0.392137305699482 0.807854871351667 0.5623 0.6176 3555546 CMLD3_000001 COc1ccc2O[C@@H]([C@@H](OC(=O)Nc3cc(OC)c(OC)c(OC)c3)C(=O)c2c1)c4ccc(OC)c(Br)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 A03 mock treatment -0.038 -0.0169 -0.04 0.0 0.00894 0.02 -0.111 -0.0758626943005181 -0.156287214334825 -0.099 -0.6068 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 A04 compound treatment 0.216 0.237 0.56 0.0 0.00894 0.02 -0.193 -0.157862694300518 -0.325218092596134 0.1485 0.2298 3555566 CMLD3_000002 COc1ccc2C(=O)[C@@H](OC(=O)NCCOc3ccccc3)[C@@H](Oc2c1)c4ccc5OCOc5c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 A05 compound treatment 0.29 0.311 0.73 0.0 0.00894 0.02 0.0 0.0351373056994819 0.072387511116458 0.4785 0.6503 3555570 CMLD3_000003 COc1cccc(c1)[C@@H]2Oc3ccc(OC)cc3C[C@H]2OC(=O)NS(=O)(=O)c4ccc(C)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 A06 compound treatment 1.667 1.69 3.02 0.0 0.00894 0.02 -0.206 -0.170862694300518 -0.351999817198537 1.5524 0.5112 3555574 CMLD3_000004 COc1ccc2O[C@H]([C@H](O)C(=O)c2c1)c3ccc(OC)c(Br)c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 A07 mock treatment -0.276 -0.255 -0.6 -0.12 -0.111 -0.31 0.0 0.0351373056994819 0.072387511116458 -0.4806 -0.7102 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 A08 compound treatment -0.306 -0.285 -0.67 -0.182 -0.173 -0.48 -0.224 -0.188862694300518 -0.389082205109555 -0.8861 -0.9746 3555579 CMLD3_000005 COc1ccc2O[C@H]([C@H](OC(=O)NCCOc3ccccc3)C(=O)c2c1)c4ccc(OC)c(Br)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 A09 compound treatment -0.167 -0.146 -0.34 -0.069 -0.0601 -0.17 -0.222 -0.186862694300518 -0.384961939786109 -0.5157 -0.9523 3555584 CMLD3_000006 Brc1ccc2O[C@H]([C@H](OC(=O)NCc3ccc4OCOc4c3)C(=O)c2c1)c5ccc6OCOc6c5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 A10 compound treatment 0.143 0.164 0.39 -0.043 -0.0341 -0.09 0.429 0.464137305699482 0.956184422995743 0.7209 0.6963 3555589 CMLD3_000007 COC(=O)[C@H](COC(C)(C)C)NC(=O)O[C@@H]1Cc2cc(Br)ccc2O[C@H]1c3cccc(OC)c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 A11 mock treatment 0.0 0.0211 0.05 -0.036 -0.0271 -0.07 -0.056 -0.0208626943005181 -0.0429799179400454 -0.0391 -0.3937 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 A12 compound treatment -0.211 -0.19 -0.45 0.045 0.0539 0.15 -0.1 -0.0648626943005181 -0.133625755055869 -0.2495 -0.5099 3555594 CMLD3_000008 COC(=O)[C@H](COC(C)(C)C)NC(=O)O[C@@H]1[C@H](Oc2cc(OC)ccc2C1=O)c3ccc4OCOc4c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 A13 mock treatment -0.1 -0.0789 -0.19 0.059 0.0679 0.19 -0.04 -0.0048626943005181 -0.010017795352473 -0.0051 -0.0195 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 A14 mock treatment -0.217 -0.196 -0.46 -0.062 -0.0531 -0.15 -0.205 -0.169862694300518 -0.349939684536813 -0.5523 -0.9255 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 A15 compound treatment -0.04 -0.0189 -0.04 0.0 0.00894 0.02 -0.154 -0.118862694300518 -0.244872918788926 -0.1528 -0.6111 3555598 CMLD3_000009 CCOC(=O)OC[C@H]1O[C@@H](C=C[C@@H]1OC(=O)OCC)c2cc(C)cc(C)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 A16 compound treatment 0.0 0.0211 0.05 0.1 0.109 0.3 -0.068 -0.0328626943005181 -0.0677015098807247 0.1624 0.5224 3555600 CMLD3_000010 Cc1cc(C)cc(/C=C/[C@H]2OC[C@@H](O)[C@H]2Oc3ccc(cc3)C4CCCC4)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 A17 compound treatment 0.4 0.421 0.99 -0.211 -0.202 -0.56 0.862 0.897137305699482 1.84822186552192 1.3185 0.6078 3555605 CMLD3_000011 COc1ccc(C#C[C@H]2O[C@H](CO)[C@@H](Oc3cc(C)cc(C)c3)C=C2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 A18 compound treatment 0.067 0.0881 0.21 -0.143 -0.134 -0.37 0.118 0.153137305699482 0.315483165199804 0.0892 0.169 3555609 CMLD3_000012 CC(C)(C)OC(=O)C1=NOC2(C1)C=CC(=O)C=C2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 A19 compound treatment -0.25 -0.229 -0.54 0.04 0.0489 0.13 -0.325 -0.289862694300518 -0.597155603943606 -0.578 -0.709 3555611 CMLD3_000013 COC(=O)N[C@@H](c1ccccc1)[C@@]2(CCCC2=O)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 A20 compound treatment 0.211 0.232 0.55 -0.048 -0.0391 -0.11 0.323 0.358137305699482 0.737810360853076 0.6793 0.735 3555615 CMLD3_000014 CCCCCCCC#Cc1ccccc1C(NC(=O)OC)C(C(=O)OC)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 A21 compound treatment -0.125 -0.104 -0.24 -0.125 -0.116 -0.32 -0.273 -0.237862694300518 -0.490028705533996 -0.6081 -0.9597 3555617 CMLD3_000015 CC(C)(C)OC1C2C3C2C4C1C3CC=CC4(O)CC=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 A22 compound treatment -0.067 -0.0459 -0.11 0.292 0.301 0.83 -0.286 -0.250862694300518 -0.516810430136398 0.1167 0.119 3555619 CMLD3_000016 COCn1c2ccccc2c3nnc(nc13)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 A23 compound treatment -0.133 -0.112 -0.26 -0.187 -0.178 -0.49 -0.19 -0.154862694300518 -0.319037694610964 -0.6186 -0.9656 3555621 CMLD3_000017 COC(=O)N[C@H](/C(=C(\C)/NCc1ccccc1)/C(=O)OC)c2cccs2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 A24 compound treatment 0.368 0.389 0.92 0.667 0.676 1.86 -0.105 -0.0698626943005181 -0.143926418364486 1.5177 0.7312 3555626 CMLD3_000018 CC(=CCC/C(=C/C=C/C1=CC2(C)CC1(C)C(CC2=O)\C=C(/C)\CCC=C(C)C)/C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 B01 compound treatment -0.056 -0.0349 -0.08 -0.118 -0.109 -0.3 -0.133 -0.0978626943005181 -0.201610132892737 -0.3368 -0.9093 3555630 CMLD3_000019 COc1cccc(c1)[C@@H]2Oc3ccc(Br)cc3C[C@H]2OC(=O)NS(=O)(=O)c4ccc(C)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 B02 compound treatment -0.048 -0.0269 -0.06 0.0 0.00894 0.02 -0.154 -0.118862694300518 -0.244872918788926 -0.1637 -0.6442 3555635 CMLD3_000020 COc1ccc2C(=O)[C@H](OC(=O)Nc3cc(OC)c(OC)c(OC)c3)[C@H](Oc2c1)c4ccc5OCOc5c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 B03 compound treatment 0.308 0.329 0.77 0.111 0.12 0.33 0.211 0.246137305699482 0.507075502740069 0.93 0.9467 3555639 CMLD3_000021 COc1ccc2C(=O)[C@@H](OC(=O)Nc3ccc(OC(F)F)cc3)[C@@H](Oc2c1)c4ccc5OCOc5c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 B04 compound treatment 0.233 0.254 0.6 0.222 0.231 0.63 -0.212 -0.176862694300518 -0.364360613168876 0.5011 0.5304 3555643 CMLD3_000022 COc1ccc2C(=O)[C@@H](OC(=O)N[C@H]3CCCc4ccccc34)[C@@H](Oc2c1)c5ccc6OCOc6c5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 B05 compound treatment -0.163 -0.142 -0.33 0.0 0.00894 0.02 0.043 0.0781373056994819 0.160973215570559 -0.0856 -0.2304 3555647 CMLD3_000023 COc1ccc2C(=O)[C@@H](O)[C@@H](Oc2c1)c3ccc4OCOc4c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 B06 compound treatment 0.208 0.229 0.54 -0.192 -0.183 -0.5 -0.378 -0.342862694300518 -0.70634263501494 -0.387 -0.3791 3555651 CMLD3_000024 COc1ccc2C(=O)[C@H](O)[C@H](Oc2c1)c3ccc4OCOc4c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 B07 compound treatment 0.267 0.288 0.68 -0.085 -0.0761 -0.21 -0.043 -0.0078626943005181 -0.0161981933376428 0.2613 0.3683 3555653 CMLD3_000025 CCOC(=O)CNC(=O)O[C@H]1[C@@H](Oc2ccc(Br)cc2C1=O)c3cccc(OC)c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 B08 compound treatment 0.071 0.0921 0.22 -0.08 -0.0711 -0.2 0.815 0.850137305699482 1.75139563042093 1.0236 0.5765 3555657 CMLD3_000026 COc1ccc2C(=O)[C@H](OC(=O)N[C@H]3CCCc4ccccc34)[C@H](Oc2c1)c5ccc6OCOc6c5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 B09 compound treatment 0.0 0.0211 0.05 0.36 0.369 1.01 -0.148 -0.112862694300518 -0.232512122818587 0.4797 0.4607 3555659 CMLD3_000027 COc1ccc2C(=O)[C@H](OC(=O)N[C@H](C)C3CCCCC3)[C@H](Oc2c1)c4ccc5OCOc5c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 B10 compound treatment -0.174 -0.153 -0.36 -0.037 -0.0281 -0.08 -0.158 -0.122862694300518 -0.253113449435819 -0.3983 -0.892 3555663 CMLD3_000028 COc1cccc(c1)[C@@H]2Oc3ccc(Br)cc3C[C@H]2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 B11 compound treatment 0.0 0.0211 0.05 -0.129 -0.12 -0.33 0.1 0.135137305699482 0.278400777288785 -0.001 -0.0024 3555666 CMLD3_000029 COc1ccc2O[C@H]([C@H](OC(=O)Nc3ccc(C)c(Br)c3)C(=O)c2c1)c4ccc(OC)c(Br)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 B12 compound treatment -0.125 -0.104 -0.24 0.129 0.138 0.38 -0.174 -0.138862694300518 -0.286075572023392 -0.0874 -0.1637 3555670 CMLD3_000030 COc1ccc2C(=O)[C@H](OC(=O)NCCOc3ccccc3)[C@H](Oc2c1)c4ccc5OCOc5c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 B13 mock treatment -0.053 -0.0319 -0.08 0.158 0.167 0.46 -0.1 -0.0648626943005181 -0.133625755055869 0.1444 0.2985 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 B14 mock treatment -0.182 -0.161 -0.38 -0.222 -0.213 -0.59 -0.158 -0.122862694300518 -0.253113449435819 -0.7026 -0.9474 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 B15 compound treatment 0.095 0.116 0.27 0.222 0.231 0.63 0.0 0.0351373056994819 0.072387511116458 0.5659 0.8146 3555672 CMLD3_000031 CC(=O)c1ccc(cc1)[C@H]2O[C@H](CO)[C@@H](Oc3ccc(cc3)c4ccccc4)C=C2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 B16 compound treatment -0.276 -0.255 -0.6 0.105 0.114 0.31 -0.125 -0.0898626943005181 -0.185129071598951 -0.2723 -0.3883 3555676 CMLD3_000032 CC(C)(C)c1ccc(O[C@@H]2[C@H](O)CO[C@H]2/C=C/C#Cc3ccccc3)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 B17 compound treatment 0.125 0.146 0.34 -0.033 -0.0241 -0.07 0.478 0.513137305699482 1.05713092342018 0.7706 0.692 3555680 CMLD3_000033 CC(=O)c1ccc(O[C@H]2C=C[C@H](O[C@@H]2CO)C#Cc3ccc(Br)cc3)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 B18 compound treatment -0.41 -0.389 -0.91 -0.281 -0.272 -0.75 -0.25 -0.214862694300518 -0.442645654314361 -1.2153 -0.9633 3555686 CMLD3_000034 COc1ccc(/C=C/C2=CC3(C)CC2(C)C(CC3=O)c4ccc(OC)cc4)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 B19 compound treatment 0.133 0.154 0.36 0.108 0.117 0.32 -0.083 -0.0478626943005181 -0.0986034998065738 0.3379 0.6835 3555689 CMLD3_000035 COC(=O)N[C@H](CC(=O)C)c1ccc2OCOc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 B20 mock treatment 0.0 0.0211 0.05 0.0 0.00894 0.02 2.682 2.71713730569948 3.12873950451605 1.8492 0.591 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 B21 compound treatment -0.312 -0.291 -0.68 -0.2 -0.191 -0.52 -0.161 -0.125862694300518 -0.259293847420989 -0.8479 -0.9415 3555694 CMLD3_000036 COCO[C@@H]1[C@@H](C)C(=O)N2[C@@H]1[C@@H](Oc3ccc(OC)cc23)/C=C/C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 B22 compound treatment 0.0 0.0211 0.05 -0.141 -0.132 -0.36 0.0 0.0351373056994819 0.072387511116458 -0.139 -0.3724 3555700 CMLD3_000037 C[C@@H]1C=CCCO[C@H]1c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 B23 compound treatment -0.2 -0.179 -0.42 -0.103 -0.0941 -0.26 -0.143 -0.107862694300518 -0.22221145950997 -0.5205 -0.9611 3555703 CMLD3_000038 CCCCCCCC#Cc1ccccc1/C=N/S(=O)c2ccc(C)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 B24 compound treatment -0.056 -0.0349 -0.08 0.214 0.223 0.61 0.0 0.0351373056994819 0.072387511116458 0.3481 0.5594 3555707 CMLD3_000039 COc1ccc(/C=C/N(CCc2ccc(OC)c(OC)c2)C(=O)c3ccccn3)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 C01 compound treatment -0.1 -0.0789 -0.19 -0.053 -0.0441 -0.12 -0.217 -0.181862694300518 -0.374661276477493 -0.3933 -0.9037 3555711 CMLD3_000040 COc1cccc(c1)[C@@H]2Oc3ccc(Br)cc3[C@H](O)[C@H]2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 C02 compound treatment -0.043 -0.0219 -0.05 -0.231 -0.222 -0.61 -0.25 -0.214862694300518 -0.442645654314361 -0.6376 -0.8438 3555810 CMLD3_000041 COc1ccc2C(=O)[C@@H](OC(=O)NCCc3ccc(OC)c(OC)c3)[C@@H](Oc2c1)c4cccc(c4)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 C03 compound treatment -0.12 -0.0989 -0.23 0.026 0.0349 0.1 -0.242 -0.206862694300518 -0.426164593020574 -0.3249 -0.6565 3555814 CMLD3_000042 CCOC(=O)CNC(=O)O[C@@H]1[C@H](Oc2cc(OC)ccc2C1=O)c3ccc4OCOc4c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 C04 compound treatment 0.08 0.101 0.24 0.194 0.203 0.56 0.488 0.523137305699482 1.07773225003742 1.0815 0.8746 3555817 CMLD3_000043 COC(=O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]2[C@H](Oc3ccc(OC)cc3C2=O)c4ccc(OC)c(Br)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 C05 compound treatment -0.333 -0.312 -0.73 -0.081 -0.0721 -0.2 -0.254 -0.218862694300518 -0.450886184961254 -0.7982 -0.9033 3555820 CMLD3_000044 COc1ccc2O[C@@H]([C@@H](OC(=O)NS(=O)(=O)c3ccc(F)cc3)C(=O)c2c1)c4ccc(OC)c(Br)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 C06 compound treatment -0.321 -0.3 -0.71 0.206 0.215 0.59 0.0 0.0351373056994819 0.072387511116458 -0.0245 -0.0266 3555823 CMLD3_000045 COc1cccc(c1)[C@@H]2Oc3ccc(Br)cc3C[C@H]2OC(=O)Nc4ccc(C)c(Br)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 C07 compound treatment 0.0 0.0211 0.05 -0.25 -0.241 -0.66 -0.087 -0.0518626943005181 -0.106844030453467 -0.4154 -0.6175 3555825 CMLD3_000046 CCOC(=O)CNC(=O)O[C@H]1[C@@H](Oc2ccc(OC)cc2C1=O)c3cccc(OC)c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 C08 compound treatment 0.235 0.256 0.6 0.429 0.438 1.2 -0.111 -0.0758626943005181 -0.156287214334825 0.9524 0.703 3555829 CMLD3_000047 COc1cccc(c1)[C@@H]2Oc3ccc(OC)cc3C(=O)[C@H]2OC(=O)NC4CCCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 C09 compound treatment -0.059 -0.0379 -0.09 0.091 0.0999 0.27 -0.091 -0.0558626943005181 -0.11508456110036 0.0407 0.1308 3555833 CMLD3_000048 COC(=O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]2[C@H](Oc3cc(OC)ccc3C2=O)c4ccc5OCOc5c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 C10 compound treatment 0.059 0.0801 0.19 -0.073 -0.0641 -0.18 -0.091 -0.0558626943005181 -0.11508456110036 -0.0592 -0.2098 3555837 CMLD3_000049 COc1cccc(c1)[C@@H]2Oc3ccc(OC)cc3C[C@H]2OC(=O)NS(=O)(=O)c4ccc(F)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 C11 mock treatment -0.323 -0.302 -0.71 -0.167 -0.158 -0.43 0.167 0.202137305699482 0.416429665624245 -0.4203 -0.4516 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 C12 mock treatment -0.158 -0.137 -0.32 -0.1 -0.0911 -0.25 -0.179 -0.143862694300518 -0.296376235332008 -0.5015 -0.9948 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 C13 compound treatment -0.136 -0.115 -0.27 0.0 0.00894 0.02 -0.045 -0.0098626943005181 -0.0203184586610893 -0.1536 -0.5643 3555841 CMLD3_000050 COC(=O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]2Cc3cc(OC)ccc3O[C@H]2c4cccc(OC)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 C14 compound treatment 0.045 0.0661 0.16 0.154 0.163 0.45 -0.075 -0.0398626943005181 -0.0821224385127876 0.3009 0.6255 3555844 CMLD3_000051 CC(=O)c1ccc(O[C@H]2C=C[C@H](O[C@@H]2CO)c3ccc(Cl)cc3)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 C15 mock treatment -0.043 -0.0219 -0.05 -0.087 -0.0781 -0.21 0.8 0.835137305699482 1.72049364049508 0.8398 0.4841 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 C16 mock treatment 0.038 0.0591 0.14 -0.242 -0.233 -0.64 0.171 0.206137305699482 0.424670196271138 -0.0442 -0.0567 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 C17 compound treatment -0.071 -0.0499 -0.12 0.0 0.00894 0.02 0.257 0.292137305699482 0.60184160517934 0.2939 0.4789 3555848 CMLD3_000052 CCOC(=O)OC[C@H]1O[C@@H](C=C[C@@H]1Oc2cccc(c2)N(C)C)C#Cc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 C18 compound treatment 0.0 0.0211 0.05 0.132 0.141 0.39 -0.109 -0.0738626943005181 -0.152166949011379 0.1644 0.3924 3555853 CMLD3_000053 COC(=O)C1(CC2(CCC3C4C5C41)OCCO2)C3C5OCc6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 C19 compound treatment 0.923 0.944 2.22 -0.111 -0.102 -0.28 -0.167 -0.131862694300518 -0.271654643391329 0.9636 0.4273 3555855 CMLD3_000054 COc1cccc(/C=C/C2=CC3(C)CC2(C)C(CC3=O)c4cccc(OC)c4)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 C20 compound treatment 0.158 0.179 0.42 -0.071 -0.0621 -0.17 0.0 0.0351373056994819 0.072387511116458 0.1866 0.4054 3555859 CMLD3_000055 COC(=O)[C@@H]1[C@H]([C@H]2C(=O)c3c(OC)cc(OC)cc3O[C@@]12c4ccc(OC)cc4)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 C21 compound treatment -0.167 -0.146 -0.34 0.179 0.188 0.52 -0.162 -0.126862694300518 -0.261353980082712 -0.0509 -0.0756 831758 CMLD3_000056 Oc1ccc(/C=C/C(=O)c2ccc(O)cc2O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 C22 compound treatment 0.5 0.521 1.23 -0.171 -0.162 -0.45 0.05 0.0851373056994819 0.175394144202622 0.552 0.4194 3555865 CMLD3_000057 COC(=O)N[C@H](C(C(=O)C)C(=O)OC)c1cccc(C)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 C23 compound treatment -0.366 -0.345 -0.81 -0.059 -0.0501 -0.14 -0.179 -0.143862694300518 -0.296376235332008 -0.7189 -0.822 3555869 CMLD3_000058 COC(=O)N[C@H](CC(=O)C)c1ccc(F)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 C24 compound treatment 0.294 0.315 0.74 -0.024 -0.0151 -0.04 -0.381 -0.345862694300518 -0.71252303300011 -0.0073 -0.0071 3555873 CMLD3_000059 CCCCCCCC1=CC2=CC(=O)C(C)(O)C(=O)C2=CN1CCCC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 D01 compound treatment -0.087 -0.0659 -0.15 -0.04 -0.0311 -0.09 -0.08 -0.0448626943005181 -0.0924231018214039 -0.1921 -0.9624 3555876 CMLD3_000060 Cc1ccc(cc1)S(=O)(=O)NC(=O)O[C@H]2[C@@H](Oc3ccc(Br)cc3C2=O)c4ccc5OCOc5c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 D02 compound treatment -0.2 -0.179 -0.42 -0.129 -0.12 -0.33 -0.214 -0.178862694300518 -0.368480878492323 -0.6462 -0.995 3555884 CMLD3_000061 COc1ccc2C(=O)[C@@H](OC(=O)NC3CCCC3)[C@@H](Oc2c1)c4cccc(c4)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 D03 compound treatment 0.208 0.229 0.54 -0.069 -0.0601 -0.17 -0.182 -0.146862694300518 -0.302556633317178 0.0412 0.0644 3555888 CMLD3_000062 COc1ccc2C(=O)[C@@H](OC(=O)Nc3ccc(C)c(Br)c3)[C@@H](Oc2c1)c4cccc(c4)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 D04 mock treatment 0.172 0.193 0.45 -0.129 -0.12 -0.33 0.098 0.133137305699482 0.274280511965339 0.2302 0.3684 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 D05 compound treatment 0.348 0.369 0.87 0.074 0.0829 0.23 -0.194 -0.158862694300518 -0.327278225257857 0.444 0.4646 3555892 CMLD3_000063 COc1cccc(c1)[C@@H]2Oc3ccc(OC)cc3C[C@H]2OC(=O)N[C@H]4CCCc5ccccc45 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 D06 compound treatment 0.238 0.259 0.61 -0.129 -0.12 -0.33 -0.34 -0.304862694300518 -0.628057593869455 -0.2011 -0.215 3555896 CMLD3_000064 COC(=O)[C@@H](NC(=O)O[C@H]1[C@@H](Oc2cc(OC)ccc2C1=O)c3ccc4OCOc4c3)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 D07 compound treatment 0.542 0.563 1.32 -0.097 -0.0881 -0.24 -0.172 -0.136862694300518 -0.281955306699945 0.4623 0.336 3555901 CMLD3_000065 COc1ccc2C(=O)[C@@H](OC(=O)NC3CCCC3)[C@@H](Oc2c1)c4ccc5OCOc5c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 D08 mock treatment 0.15 0.171 0.4 0.01 0.0189 0.05 -0.111 -0.0758626943005181 -0.156287214334825 0.1722 0.396 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 D09 compound treatment -0.053 -0.0319 -0.08 -0.036 -0.0271 -0.07 0.094 0.129137305699482 0.266039981318446 0.0674 0.2354 3555905 CMLD3_000066 COc1cc(NC(=O)O[C@H]2[C@@H](Oc3ccc(Br)cc3C2=O)c4ccc5OCOc5c4)cc(OC)c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 D10 compound treatment 0.0 0.0211 0.05 -0.147 -0.138 -0.38 0.0 0.0351373056994819 0.072387511116458 -0.1485 -0.3815 3555908 CMLD3_000067 COc1ccc2O[C@@H]([C@@H](OC(=O)NS(=O)(=O)c3ccc(C)cc3)C(=O)c2c1)c4ccc(OC)c(Br)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 D11 mock treatment -0.053 -0.0319 -0.08 -0.143 -0.134 -0.37 0.25 0.285137305699482 0.587420676547277 0.0832 0.1193 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 D12 mock treatment -0.158 -0.137 -0.32 0.179 0.188 0.52 -0.034 0.00113730569948189 0.00234300061786669 0.1136 0.1866 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 D13 mock treatment 0.227 0.248 0.58 -0.08 -0.0711 -0.2 -0.038 -0.0028626943005181 -0.00589753002902641 0.2209 0.3588 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 D14 compound treatment -0.217 -0.196 -0.46 -0.259 -0.25 -0.69 -0.143 -0.107862694300518 -0.22221145950997 -0.791 -0.9234 3555912 CMLD3_000068 CN(C)c1cccc(O[C@H]2C=C[C@H](O[C@@H]2CO)C#Cc3ccccc3)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 D15 mock treatment -0.32 -0.299 -0.7 0.071 0.0799 0.22 -0.265 -0.229862694300518 -0.47354764424021 -0.5525 -0.6309 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 D16 mock treatment 0.179 0.2 0.47 0.0 0.00894 0.02 -0.028 0.0071373056994819 0.0147037965882063 0.2945 0.6244 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 D17 compound treatment 0.091 0.112 0.26 0.077 0.0859 0.24 -0.132 -0.0968626943005181 -0.199550000231014 0.1734 0.4267 3555916 CMLD3_000069 OC[C@H]1O[C@@H](C=C[C@@H]1Oc2ccc(C=O)cc2)C#Cc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 D18 compound treatment -0.107 -0.0859 -0.2 -0.333 -0.324 -0.89 -0.205 -0.169862694300518 -0.349939684536813 -0.8328 -0.8517 3555921 CMLD3_000070 COc1ccccc1/C=C/C2=CC3(C)CC2(C)C(CC3=O)c4ccccc4OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 D19 compound treatment -0.048 -0.0269 -0.06 -0.355 -0.346 -0.95 -0.091 -0.0558626943005181 -0.11508456110036 -0.6519 -0.6792 3555925 CMLD3_000071 CCC/C=C/C1C(CO)C2(OCC(CC)(CC)CO2)[C@@H]3O[C@@H]3C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 D20 compound treatment 0.08 0.101 0.24 -0.222 -0.213 -0.59 -0.143 -0.107862694300518 -0.22221145950997 -0.329 -0.4911 3555929 CMLD3_000072 COc1ccc(/C=C/N(CCc2ccc(OC)c(OC)c2)C(=O)C(F)(F)F)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 D21 compound treatment 0.158 0.179 0.42 -0.069 -0.0601 -0.17 1.379 1.41413730569948 2.46745669302851 1.5726 0.6269 3555933 CMLD3_000073 COc1ccc(cc1)C(=O)CC(=O)c2c(O)cc(OC)cc2OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 D22 compound treatment -0.259 -0.238 -0.56 -0.231 -0.222 -0.61 -0.25 -0.214862694300518 -0.442645654314361 -0.9309 -0.9916 3555935 CMLD3_000074 COC(=O)N[C@@H](c1ccco1)[C@@]2(CCCC2=O)C(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 D23 mock treatment -0.19 -0.169 -0.4 -0.25 -0.241 -0.66 -0.026 0.0091373056994819 0.0188240619116529 -0.6009 -0.7778 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 D24 compound treatment 0.0 0.0211 0.05 0.333 0.342 0.94 0.2 0.235137305699482 0.484414043461113 0.8508 0.804 3555939 CMLD3_000075 COC(=O)N[C@H](C(C(=O)C)C(=O)OC)c1cccc(F)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 E01 mock treatment -0.267 -0.246 -0.58 -0.077 -0.0681 -0.19 -0.061 -0.0258626943005181 -0.0532805812486617 -0.4727 -0.7746 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 E02 mock treatment 0.222 0.243 0.57 -0.059 -0.0501 -0.14 0.074 0.109137305699482 0.22483732808398 0.3806 0.6044 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 E03 mock treatment -0.185 -0.164 -0.39 0.059 0.0679 0.19 0.211 0.246137305699482 0.507075502740069 0.178 0.2681 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 E04 compound treatment -0.208 -0.187 -0.44 0.138 0.147 0.4 1.28 1.31513730569948 2.38981201481632 1.359 0.5517 3555943 CMLD3_000076 CC[C@H](C)[C@@H](NC(=O)O[C@H]1[C@@H](Oc2cc(OC)ccc2C1=O)c3ccc4OCOc4c3)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 E05 compound treatment -0.038 -0.0169 -0.04 -0.023 -0.0141 -0.04 -0.368 -0.332862694300518 -0.685741308397707 -0.4411 -0.6412 3555945 CMLD3_000077 COc1cccc(c1)[C@@H]2Oc3ccc(OC)cc3C(=O)[C@H]2OC(=O)NS(=O)(=O)c4ccc(C)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 E06 compound treatment -0.185 -0.164 -0.39 -0.225 -0.216 -0.59 0.088 0.123137305699482 0.253679185348106 -0.4189 -0.5571 3555948 CMLD3_000078 COc1cccc(c1)[C@@H]2Oc3ccc(OC)cc3C(=O)[C@H]2OC(=O)NS(=O)(=O)c4ccc(F)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 E07 compound treatment -0.167 -0.146 -0.34 -0.042 -0.0331 -0.09 -0.216 -0.180862694300518 -0.372601143815769 -0.4657 -0.9049 3555952 CMLD3_000079 COc1ccc2C(=O)[C@@H](OC(=O)N[C@H](C)C3CCCCC3)[C@@H](Oc2c1)c4ccc5OCOc5c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 E08 compound treatment 0.043 0.0641 0.15 -0.167 -0.158 -0.43 0.0 0.0351373056994819 0.072387511116458 -0.1219 -0.2618 3555954 CMLD3_000080 COc1ccc2O[C@@H]([C@@H](OC(=O)NCc3ccc4OCOc4c3)C(=O)c2c1)c5ccc(OC)c(Br)c5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 E09 mock treatment -0.021 1.17E-4 0.0 0.227 0.236 0.65 -0.078 -0.0428626943005181 -0.0883028364979574 0.3235 0.4944 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 E10 mock treatment 0.25 0.271 0.64 -0.095 -0.0861 -0.24 -0.077 -0.0418626943005181 -0.0862427038362341 0.1819 0.2653 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 E11 compound treatment -0.2 -0.179 -0.42 -0.136 -0.127 -0.35 -0.227 -0.191862694300518 -0.395262603094725 -0.6727 -0.9971 3555958 CMLD3_000081 Brc1ccc2O[C@H]([C@H](OC(=O)NCc3ccco3)C(=O)c2c1)c4ccc5OCOc5c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 E12 compound treatment 0.375 0.396 0.93 0.053 0.0619 0.17 -0.237 -0.201862694300518 -0.415863929711958 0.3962 0.3829 3555962 CMLD3_000082 CC[C@H](C)[C@@H](NC(=O)O[C@@H]1[C@H](Oc2cc(OC)ccc2C1=O)c3ccc4OCOc4c3)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 E13 compound treatment -0.212 -0.191 -0.45 -0.05 -0.0411 -0.11 -0.114 -0.0788626943005181 -0.162467612319995 -0.4182 -0.8523 3555964 CMLD3_000083 COc1cccc(c1)[C@@H]2Oc3ccc(Br)cc3C[C@H]2OC(=O)N[C@H]4CCCc5ccccc45 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 E14 compound treatment -0.143 -0.122 -0.29 -0.118 -0.109 -0.3 -0.143 -0.107862694300518 -0.22221145950997 -0.4668 -0.9922 3555968 CMLD3_000084 CCOC(=O)OC[C@H]1O[C@H](CCc2ccccc2)CC[C@@H]1Oc3ccc(OC)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 E15 compound treatment -0.12 -0.0989 -0.23 -0.053 -0.0441 -0.12 -0.042 -0.00686269430051811 -0.0141380606759195 -0.2124 -0.8086 3555972 CMLD3_000085 CC(C)(C)c1ccc(O[C@H]2C=C[C@H](O[C@@H]2CO)C#Cc3ccccc3)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 E16 compound treatment 0.174 0.195 0.46 0.0 0.00894 0.02 -0.065 -0.0298626943005181 -0.0615211118955548 0.2437 0.5254 3555975 CMLD3_000086 CC(C)(C)c1ccc(O[C@@H]2[C@H](O)CO[C@@H]2/C=C/C#Cc3ccccc3)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 E17 mock treatment 0.263 0.284 0.67 0.033 0.0419 0.12 -0.212 -0.176862694300518 -0.364360613168876 0.2421 0.3144 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 E18 mock treatment 0.091 0.112 0.26 -0.171 -0.162 -0.45 -0.074 -0.0388626943005181 -0.0800623058510643 -0.151 -0.2884 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 E19 compound treatment -0.414 -0.393 -0.92 -0.074 -0.0651 -0.18 -0.029 0.0061373056994819 0.0126436639264831 -0.6295 -0.6687 3555978 CMLD3_000087 C[C@H](O)CCCCCCC/C=C/C=C/C(=O)N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 E20 compound treatment -0.048 -0.0269 -0.06 0.0 0.00894 0.02 -0.259 -0.223862694300518 -0.46118684826987 -0.2886 -0.6191 3555982 CMLD3_000088 CC1(C)O[C@H]([C@@H](O1)C(O)(c2cccc3c4ccccc4oc23)c5cccc6c7ccccc7oc56)C(O)(c8cccc9c%10ccccc%10oc89)c%11cccc%12c%13ccccc%13oc%11%12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 E21 mock treatment -0.351 -0.33 -0.78 0.095 0.104 0.29 0.1 0.135137305699482 0.278400777288785 -0.1224 -0.1403 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 E22 compound treatment -0.043 -0.0219 -0.05 0.0 0.00894 0.02 0.0 0.0351373056994819 0.072387511116458 0.0263 0.2849 3555987 CMLD3_000089 COC(=O)N[C@@H](c1cccc(C)c1)[C@@]2(CCCC2=O)C(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 E23 compound treatment 0.133 0.154 0.36 -0.111 -0.102 -0.28 -0.095 -0.0598626943005181 -0.123325091747253 -0.0238 -0.0501 3555990 CMLD3_000090 CC1(CC2(C)C(CC1=O)c3ccc(cc3)C(F)(F)F)C=C2/C=C/c4ccc(cc4)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 E24 mock treatment -0.118 -0.0969 -0.23 0.0 0.00894 0.02 -0.05 -0.0148626943005181 -0.0306191219697057 -0.1351 -0.5841 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 F01 mock treatment -0.296 -0.275 -0.65 -0.062 -0.0531 -0.15 0.0 0.0351373056994819 0.072387511116458 -0.4157 -0.6234 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 F02 mock treatment 0.731 0.752 1.77 -0.125 -0.116 -0.32 0.333 0.368137305699482 0.758411687470308 1.2753 0.6536 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 F03 compound treatment 0.043 0.0641 0.15 -0.017 -0.00806 -0.02 0.071 0.106137305699482 0.21865693009881 0.2005 0.7524 3555993 CMLD3_000091 CC[C@H](C)[C@@H](NC(=O)O[C@H]1[C@@H](Oc2ccc(Br)cc2C1=O)c3cccc(OC)c3)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 F04 compound treatment -0.032 -0.0109 -0.03 -0.059 -0.0501 -0.14 -0.023 0.0121373056994819 0.0250044598968227 -0.0798 -0.5612 3555995 CMLD3_000092 COc1cccc(c1)[C@@H]2Oc3ccc(Br)cc3C(=O)[C@H]2OC(=O)N[C@H]4CCCc5ccccc45 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 F05 compound treatment -0.422 -0.401 -0.94 -0.05 -0.0411 -0.11 -0.186 -0.150862694300518 -0.310797163964071 -0.789 -0.7896 3555997 CMLD3_000093 COc1cccc(c1)[C@@H]2Oc3ccc(Br)cc3C(=O)[C@H]2OC(=O)NS(=O)(=O)c4ccc(C)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 F06 mock treatment -0.207 -0.186 -0.44 0.0 0.00894 0.02 0.5 0.535137305699482 1.1024538419781 0.3982 0.3357 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 F07 compound treatment -0.304 -0.283 -0.67 0.381 0.39 1.07 -0.34 -0.304862694300518 -0.628057593869455 -0.1282 -0.091 3555999 CMLD3_000094 COC(=O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2[C@@H](Oc3cc(OC)ccc3C2=O)c4ccc5OCOc5c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 F08 compound treatment -0.118 -0.0969 -0.23 0.105 0.114 0.31 0.0 0.0351373056994819 0.072387511116458 0.091 0.2309 3556000 CMLD3_000095 COc1ccc2O[C@@H]([C@@H](OC(=O)N[C@H]3CCCc4ccccc34)C(=O)c2c1)c5ccc(OC)c(Br)c5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 F09 mock treatment 0.0 0.0211 0.05 -0.073 -0.0641 -0.18 0.227 0.262137305699482 0.540037625327641 0.2389 0.4189 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 F10 mock treatment 0.2 0.221 0.52 -0.042 -0.0331 -0.09 -0.182 -0.146862694300518 -0.302556633317178 0.0732 0.1203 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 F11 mock treatment 0.0 0.0211 0.05 -0.083 -0.0741 -0.2 -0.105 -0.0698626943005181 -0.143926418364486 -0.1719 -0.6764 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 F12 compound treatment 0.118 0.139 0.33 -0.138 -0.129 -0.35 -0.15 -0.114862694300518 -0.236632388142033 -0.1524 -0.2836 3556002 CMLD3_000096 COc1cccc(c1)[C@@H]2Oc3ccc(Br)cc3C(=O)[C@H]2OC(=O)NCc4ccco4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 F13 compound treatment -0.107 -0.0859 -0.2 0.063 0.0719 0.2 -0.167 -0.131862694300518 -0.271654643391329 -0.1594 -0.4065 3556004 CMLD3_000097 CC[C@H](C)[C@@H](NC(=O)O[C@@H]1[C@H](Oc2ccc(OC)cc2C1=O)c3ccc(OC)c(Br)c3)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 F14 compound treatment -0.103 -0.0819 -0.19 -0.067 -0.0581 -0.16 -0.148 -0.112862694300518 -0.232512122818587 -0.3376 -0.9885 3556006 CMLD3_000098 CCOC(=O)OC[C@H]1O[C@@H](C=C[C@@H]1OC(=O)OCC)C#Cc2ccc(Br)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 F15 compound treatment -0.222 -0.201 -0.47 -0.125 -0.116 -0.32 -0.029 0.0061373056994819 0.0126436639264831 -0.4497 -0.7885 3556008 CMLD3_000099 COc1ccc(O[C@H]2C=C[C@H](O[C@@H]2CO)C#Cc3ccc(F)cc3F)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 F16 compound treatment 0.143 0.164 0.39 -0.059 -0.0501 -0.14 0.55 0.585137305699482 1.20546047506426 0.8395 0.6593 3556010 CMLD3_000100 COc1ccc(O[C@@H]2[C@H](O)CO[C@H]2/C=C/C#Cc3ccc(F)cc3F)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 F17 mock treatment -0.2 -0.179 -0.42 0.0 0.00894 0.02 -0.171 -0.135862694300518 -0.279895174038222 -0.3904 -0.7715 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 F18 mock treatment 0.023 0.0441 0.1 -0.217 -0.208 -0.57 -0.031 0.0041373056994819 0.00852339860303651 -0.2652 -0.4564 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 F19 compound treatment -0.048 -0.0269 -0.06 -0.304 -0.295 -0.81 -0.324 -0.288862694300518 -0.595095471281883 -0.8482 -0.8417 3556012 CMLD3_000101 COc1ccccc1/C=C/C(O)C(=C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 F20 compound treatment 0.059 0.0801 0.19 0.174 0.183 0.5 -0.074 -0.0388626943005181 -0.0800623058510643 0.3528 0.65 3556014 CMLD3_000102 COCn1c2ccccc2c3nnc(nc13)C(=O)OC(C)C#C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 F21 compound treatment -0.062 -0.0409 -0.1 -0.122 -0.113 -0.31 -0.056 -0.0208626943005181 -0.0429799179400454 -0.2597 -0.7917 3556015 CMLD3_000103 CCCCCCC1=Cc2cc(OC)c(OC)cc2C(O1)C3(CCCC3=O)C(=O)OCC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 F22 compound treatment 0.125 0.146 0.34 -0.19 -0.181 -0.5 -0.074 -0.0388626943005181 -0.0800623058510643 -0.135 -0.2213 1952239 CMLD3_000104 O=C1/C(=C/c2ccccc2)/Oc3ccccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 F23 compound treatment -0.133 -0.112 -0.26 -0.087 -0.0781 -0.21 -0.211 -0.175862694300518 -0.362300480507153 -0.485 -0.9767 3556016 CMLD3_000105 Cc1c2OCOc2ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 F24 compound treatment -0.111 -0.0899 -0.21 0.0 0.00894 0.02 0.0 0.0351373056994819 0.072387511116458 -0.0661 -0.294 3556017 CMLD3_000106 COC(=O)N[C@H](C(C(=O)C)C(=O)OC)c1ccc2ccccc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 G01 compound treatment -0.158 -0.137 -0.32 -0.091 -0.0821 -0.23 -0.24 -0.204862694300518 -0.422044327697128 -0.5598 -0.9705 3556019 CMLD3_000107 COc1ccc2O[C@H]([C@H](OC(=O)Nc3cc(OC)c(OC)c(OC)c3)C(=O)c2c1)c4ccc(OC)c(Br)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 G02 mock treatment 6.652 6.67 4.38 0.059 0.0679 0.19 0.05 0.0851373056994819 0.175394144202622 2.7385 0.624 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 G03 mock treatment 0.316 0.337 0.79 0.167 0.176 0.48 0.0 0.0351373056994819 0.072387511116458 0.7788 0.836 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 G04 mock treatment 0.097 0.118 0.28 0.143 0.152 0.42 -0.042 -0.00686269430051811 -0.0141380606759195 0.3933 0.7839 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 G05 compound treatment -0.167 -0.146 -0.34 0.133 0.142 0.39 -0.1 -0.0648626943005181 -0.133625755055869 -0.0501 -0.0934 3556020 CMLD3_000108 COc1ccc2C(=O)[C@@H](OC(=O)Nc3ccc(C)c(Br)c3)[C@@H](Oc2c1)c4ccc5OCOc5c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 G06 compound treatment -0.12 -0.0989 -0.23 -0.179 -0.17 -0.47 0.038 0.0731373056994819 0.150672552261942 -0.3171 -0.5837 3556022 CMLD3_000109 COc1cccc(c1)[C@@H]2Oc3ccc(Br)cc3C(=O)[C@H]2OC(=O)N[C@H](C)C4CCCCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 G07 compound treatment -0.286 -0.265 -0.62 -0.042 -0.0331 -0.09 0.043 0.0781373056994819 0.160973215570559 -0.3193 -0.4912 3556024 CMLD3_000110 CCOC(=O)CNC(=O)O[C@H]1[C@@H](Oc2cc(OC)ccc2C1=O)c3ccc4OCOc4c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 G08 mock treatment -0.333 -0.312 -0.73 0.0 0.00894 0.02 0.0 0.0351373056994819 0.072387511116458 -0.3676 -0.4984 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 G09 compound treatment -0.062 -0.0409 -0.1 0.0 0.00894 0.02 0.0 0.0351373056994819 0.072387511116458 5.0E-4 0.0037 3556025 CMLD3_000111 COC(=O)[C@H](COC(C)(C)C)NC(=O)O[C@H]1[C@@H](Oc2ccc(Br)cc2C1=O)c3ccc4OCOc4c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 G10 compound treatment -0.111 -0.0899 -0.21 0.081 0.0899 0.25 0.471 0.506137305699482 1.04270999478812 0.6226 0.57 3556027 CMLD3_000112 COc1ccc2C(=O)[C@@H](OC(=O)Nc3ccc(OC(F)F)cc3)[C@@H](Oc2c1)c4cccc(c4)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 G11 mock treatment 0.133 0.154 0.36 -0.042 -0.0331 -0.09 -0.158 -0.122862694300518 -0.253113449435819 0.0107 0.0238 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 G12 compound treatment 0.333 0.354 0.83 0.125 0.134 0.37 -0.13 -0.0948626943005181 -0.195429734907568 0.5806 0.6233 3556029 CMLD3_000113 COc1cccc(c1)[C@@H]2Oc3ccc(OC)cc3C[C@H]2OC(=O)Nc4ccc(OC(F)F)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 G13 compound treatment -0.182 -0.161 -0.38 -0.105 -0.0961 -0.26 0.0 0.0351373056994819 0.072387511116458 -0.3291 -0.7046 3556031 CMLD3_000114 CC[C@H](C)[C@@H](NC(=O)O[C@@H]1Cc2cc(OC)ccc2O[C@H]1c3cccc(OC)c3)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 G14 compound treatment -0.011 0.0101 0.02 -0.444 -0.435 -1.2 -0.2 -0.164862694300518 -0.339639021228197 -0.8725 -0.702 3556033 CMLD3_000115 COc1ccc(O[C@H]2C=C[C@H](O[C@@H]2CO)C#Cc3ccc(Br)cc3)c(c1)C(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 G15 compound treatment 0.048 0.0691 0.16 -0.2 -0.191 -0.52 -0.391 -0.355862694300518 -0.733124359617342 -0.6325 -0.6903 3556035 CMLD3_000116 COc1ccc(O[C@H]2C=C[C@H](O[C@@H]2CO)C#Cc3ccc(cc3)C(C)(C)C)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 G16 compound treatment 0.478 0.499 1.17 -0.105 -0.0961 -0.26 -0.043 -0.0078626943005181 -0.0161981933376428 0.5162 0.4289 3556037 CMLD3_000117 COc1ccc(O[C@@H]2[C@H](O)CO[C@@H]2/C=C/C#Cc3ccc(F)cc3F)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 G17 mock treatment -0.192 -0.171 -0.4 -0.216 -0.207 -0.57 -0.1 -0.0648626943005181 -0.133625755055869 -0.6377 -0.899 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 G18 compound treatment -0.148 -0.127 -0.3 -0.032 -0.0231 -0.06 -0.185 -0.149862694300518 -0.308737031302348 -0.3872 -0.8919 3556038 CMLD3_000118 CC(=C)C(O)/C=C/C=C/c1ccccc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 G19 mock treatment -0.3 -0.279 -0.66 -0.269 -0.26 -0.71 0.333 0.368137305699482 0.758411687470308 -0.3535 -0.2871 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 G20 mock treatment 0.0 0.0211 0.05 -0.037 -0.0281 -0.08 0.172 0.207137305699482 0.426730328932861 0.2305 0.5282 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 G21 compound treatment 0.067 0.0881 0.21 -0.031 -0.0221 -0.06 -0.08 -0.0448626943005181 -0.0924231018214039 0.0313 0.1334 3556040 CMLD3_000119 COC(=O)N[C@H](CC(=O)C)c1ccc(Cl)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 G22 compound treatment 0.647 0.668 1.57 -0.16 -0.151 -0.42 0.222 0.257137305699482 0.529736962019025 0.9736 0.5695 3556042 CMLD3_000120 CCCCCCCC1=CC2=CC(=O)C(C)(OC(=O)C)C(=O)C2=CN1CCc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 G23 compound treatment 0.0 0.0211 0.05 0.036 0.0449 0.12 0.368 0.403137305699482 0.830516330630623 0.5795 0.6889 3556043 CMLD3_000121 CCCCCCC(=O)Cc1cc(OC)c(OC)cc1C=C(C(=O)OCC)C(=O)OCC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 G24 compound treatment 0.125 0.146 0.34 0.043 0.0519 0.14 -0.231 -0.195862694300518 -0.403503133741618 0.0479 0.0873 3556044 CMLD3_000122 CCCCCCC(=O)Cc1cc(OC)c(OC)cc1/C=C(/C(=O)C)\C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 H01 compound treatment 0.15 0.171 0.4 -0.048 -0.0391 -0.11 -0.043 -0.0078626943005181 -0.0161981933376428 0.1611 0.3864 3556046 CMLD3_000123 COc1cccc(c1)[C@@H]2Oc3ccc(Br)cc3C(=O)[C@H]2OC(=O)Nc4cc(OC)c(OC)c(OC)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 H02 compound treatment -0.048 -0.0269 -0.06 -0.13 -0.121 -0.33 -0.182 -0.146862694300518 -0.302556633317178 -0.4032 -0.888 3556048 CMLD3_000124 COc1cccc(c1)[C@@H]2Oc3ccc(Br)cc3C[C@H]2OC(=O)Nc4cc(OC)c(OC)c(OC)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 H03 mock treatment 0.0 0.0211 0.05 -0.333 -0.324 -0.89 -0.103 -0.0678626943005181 -0.139806153041039 -0.5661 -0.6271 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 H04 mock treatment -0.19 -0.169 -0.4 0.375 0.384 1.05 -0.312 -0.276862694300518 -0.570373879341204 0.0504 0.0399 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 H05 compound treatment -0.357 -0.336 -0.79 -0.143 -0.134 -0.37 0.396 0.431137305699482 0.888200045158875 -0.1561 -0.1254 3556050 CMLD3_000125 COc1ccc2C(=O)[C@@H](OC(=O)N[C@H](C)C3CCCCC3)[C@@H](Oc2c1)c4cccc(c4)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 H06 compound treatment -0.103 -0.0819 -0.19 -0.023 -0.0141 -0.04 -0.167 -0.131862694300518 -0.271654643391329 -0.2904 -0.8661 3556052 CMLD3_000126 COC(=O)[C@@H](NC(=O)O[C@@H]1[C@H](Oc2ccc(OC)cc2C1=O)c3ccc(OC)c(Br)c3)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 H07 compound treatment -0.259 -0.238 -0.56 -0.143 -0.134 -0.37 -0.143 -0.107862694300518 -0.22221145950997 -0.6641 -0.9408 3556054 CMLD3_000127 COc1ccc2C(=O)[C@@H](OC(=O)NCc3ccco3)[C@@H](Oc2c1)c4ccc5OCOc5c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 H08 compound treatment -0.174 -0.153 -0.36 -0.226 -0.217 -0.6 0.0 0.0351373056994819 0.072387511116458 -0.5102 -0.7286 3556056 CMLD3_000128 COC(=O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2[C@@H](Oc3ccc(Br)cc3C2=O)c4ccc5OCOc5c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 H09 compound treatment 0.167 0.188 0.44 -0.097 -0.0881 -0.24 -0.125 -0.0898626943005181 -0.185129071598951 0.0089 0.0166 3556058 CMLD3_000129 Brc1ccc2O[C@H]([C@H](OC(=O)NCCOc3ccccc3)C(=O)c2c1)c4ccc5OCOc5c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 H10 compound treatment -0.053 -0.0319 -0.08 0.167 0.176 0.48 0.182 0.217137305699482 0.447331655550094 0.4941 0.7453 3556060 CMLD3_000130 Fc1ccc(cc1)S(=O)(=O)NC(=O)O[C@H]2[C@@H](Oc3ccc(Br)cc3C2=O)c4ccc5OCOc5c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 H11 compound treatment 0.0 0.0211 0.05 -0.103 -0.0941 -0.26 0.033 0.0681373056994819 0.140371888953326 -0.0395 -0.1324 3556062 CMLD3_000131 COc1ccc2C(=O)[C@@H](OC(=O)NS(=O)(=O)c3ccc(F)cc3)[C@@H](Oc2c1)c4cccc(c4)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 H12 compound treatment 0.053 0.0741 0.17 0.288 0.297 0.82 -0.377 -0.341862694300518 -0.704282502353216 0.1651 0.1512 3556064 CMLD3_000132 COc1ccc2C(=O)[C@H](OC(=O)Nc3ccc(OC(F)F)cc3)[C@H](Oc2c1)c4ccc5OCOc5c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 H13 mock treatment 0.174 0.195 0.46 -0.048 -0.0391 -0.11 -0.037 -0.0018626943005181 -0.00383739736730313 0.2008 0.426 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 H14 compound treatment -0.05 -0.0289 -0.07 -0.043 -0.0341 -0.09 -0.08 -0.0448626943005181 -0.0924231018214039 -0.1466 -0.9904 3556065 CMLD3_000133 CC(=O)OC[C@H]1O[C@@H](C=C[C@@H]1OC(=O)C)C#Cc2ccc(cc2)C(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 H15 compound treatment -0.154 -0.133 -0.31 -0.333 -0.324 -0.89 -0.222 -0.186862694300518 -0.384961939786109 -0.9168 -0.8996 3556067 CMLD3_000134 Cc1cc(C)cc(C#C[C@H]2O[C@H](CO)[C@@H](Oc3ccc(cc3)C4CCCC4)C=C2)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 H16 compound treatment -0.162 -0.141 -0.33 0.107 0.116 0.32 0.619 0.654137305699482 1.34760962872316 0.7706 0.5412 3556069 CMLD3_000135 Cc1ccc(O[C@@H]2[C@H](O)CO[C@H]2/C=C/C#Cc3ccc(cc3)C(C)(C)C)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 H17 compound treatment -0.074 -0.0529 -0.12 0.024 0.0329 0.09 0.727 0.762137305699482 1.57010395618928 0.8869 0.5622 3556071 CMLD3_000136 CC(=O)c1ccc(cc1)[C@H]2O[C@H](CO)[C@@H](Oc3ccc(F)cc3C)C=C2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 H18 compound treatment -0.2 -0.179 -0.42 -0.064 -0.0551 -0.15 -0.198 -0.162862694300518 -0.33551875590475 -0.524 -0.9373 3556073 CMLD3_000137 Clc1cc2nc3-c4ccccc4OC(CC=C)(c5ccccc5)c3nc2cc1Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 H19 mock treatment -0.107 -0.0859 -0.2 -0.133 -0.124 -0.34 0.391 0.426137305699482 0.877899381850258 0.1934 0.2008 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 H20 mock treatment -0.1 -0.0789 -0.19 -0.1 -0.0911 -0.25 0.05 0.0851373056994819 0.175394144202622 -0.1503 -0.4205 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 H21 compound treatment 0.556 0.577 1.36 0.094 0.103 0.28 -0.261 -0.225862694300518 -0.465307113593317 0.6785 0.4638 3556074 CMLD3_000138 CCCc1cc2C(=O)[C@H]3O[C@H]3[C@H](O)c2c(=O)o1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 H22 compound treatment 0.222 0.243 0.57 -0.032 -0.0231 -0.06 0.227 0.262137305699482 0.540037625327641 0.6054 0.7672 3556076 CMLD3_000139 COC(=O)N[C@H](C(C(=O)C)C(=O)OCC=C)c1ccc2ccccc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 H23 mock treatment -0.056 -0.0349 -0.08 -0.169 -0.16 -0.44 -0.103 -0.0678626943005181 -0.139806153041039 -0.382 -0.815 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 H24 compound treatment 0.0 0.0211 0.05 -0.154 -0.145 -0.4 0.045 0.0801373056994819 0.165093480894005 -0.1061 -0.2444 3556078 CMLD3_000140 COC(=O)N[C@@H](c1cccc(F)c1)[C@@]2(CCCC2=O)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 I01 compound treatment -0.263 -0.242 -0.57 0.167 0.176 0.48 0.667 0.702137305699482 1.44649599648588 0.7857 0.4827 3556080 CMLD3_000141 COc1cccc(c1)[C@@H]2Oc3ccc(OC)cc3C(=O)[C@H]2OC(=O)Nc4cc(OC)c(OC)c(OC)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 I02 compound treatment 0.091 0.112 0.26 -0.125 -0.116 -0.32 0.068 0.103137305699482 0.212476532113641 0.0908 0.1953 3556082 CMLD3_000142 COc1ccc2C(=O)[C@@H](OC(=O)NCc3ccco3)[C@@H](Oc2c1)c4cccc(c4)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 I03 compound treatment 0.174 0.195 0.46 -0.182 -0.173 -0.48 -0.179 -0.143862694300518 -0.296376235332008 -0.1806 -0.2494 3555962 CMLD3_000143 CC[C@H](C)[C@@H](NC(=O)O[C@@H]1[C@H](Oc2cc(OC)ccc2C1=O)c3ccc4OCOc4c3)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 I04 mock treatment 0.19 0.211 0.5 -0.24 -0.231 -0.63 -0.074 -0.0388626943005181 -0.0800623058510643 -0.126 -0.1556 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 I05 mock treatment -0.17 -0.149 -0.35 -0.237 -0.228 -0.63 -0.109 -0.0738626943005181 -0.152166949011379 -0.6519 -0.8883 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 I06 mock treatment 0.034 0.0551 0.13 0.333 0.342 0.94 -0.294 -0.258862694300518 -0.533291491430185 0.3094 0.2844 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 I07 compound treatment -0.048 -0.0269 -0.06 -0.182 -0.173 -0.48 -0.114 -0.0788626943005181 -0.162467612319995 -0.4049 -0.7994 3556084 CMLD3_000144 COc1ccc2C(=O)[C@@H](OC(=O)NCc3ccc4OCOc4c3)[C@@H](Oc2c1)c5ccc6OCOc6c5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 I08 compound treatment -0.136 -0.115 -0.27 -0.053 -0.0441 -0.12 0.2 0.235137305699482 0.484414043461113 0.0538 0.0947 3556086 CMLD3_000145 Brc1ccc2O[C@H]([C@H](OC(=O)NC3CCCC3)C(=O)c2c1)c4ccc5OCOc5c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 I09 compound treatment 0.053 0.0741 0.17 -0.087 -0.0781 -0.21 0.024 0.0591373056994819 0.121830694997817 0.0472 0.1562 3556088 CMLD3_000146 CC[C@H](C)[C@@H](NC(=O)O[C@H]1[C@@H](Oc2ccc(Br)cc2C1=O)c3ccc4OCOc4c3)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 I10 compound treatment -0.219 -0.198 -0.47 0.043 0.0519 0.14 0.0 0.0351373056994819 0.072387511116458 -0.1446 -0.2937 3556090 CMLD3_000147 CC[C@H](C)[C@@H](NC(=O)O[C@@H]1Cc2cc(Br)ccc2O[C@H]1c3cccc(OC)c3)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 I11 compound treatment 0.133 0.154 0.36 -0.114 -0.105 -0.29 0.071 0.106137305699482 0.21865693009881 0.1689 0.3296 3556092 CMLD3_000148 COc1cccc(c1)[C@@H]2Oc3ccc(OC)cc3C(=O)[C@H]2OC(=O)NCc4ccco4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 I12 compound treatment 2.52 2.54 3.49 0.0 0.00894 0.02 -0.097 -0.0618626943005181 -0.1274453570707 1.9539 0.5599 3556094 CMLD3_000149 CCOC(=O)CNC(=O)O[C@H]1[C@@H](Oc2ccc(Br)cc2C1=O)c3ccc4OCOc4c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 I13 compound treatment -0.263 -0.242 -0.57 -0.294 -0.285 -0.78 0.033 0.0681373056994819 0.140371888953326 -0.6997 -0.7152 3011535 CMLD3_000150 COCOc1cc(OC)ccc1C(=O)/C=C/c2ccc3OCOc3c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 I14 compound treatment -0.526 -0.505 -1.19 0.4 0.409 1.12 -0.143 -0.107862694300518 -0.22221145950997 -0.1653 -0.1002 3556096 CMLD3_000151 CC(=O)OC[C@H]1O[C@@H](C=C[C@@H]1OC(=O)C)C#Cc2ccc(C)cc2C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 I15 compound treatment -0.056 -0.0349 -0.08 0.188 0.197 0.54 -0.065 -0.0298626943005181 -0.0615211118955548 0.2295 0.4167 3556098 CMLD3_000152 CCOC(=O)OC[C@H]1O[C@@H](C=C[C@@H]1Oc2ccc(cc2)c3ccccc3)c4ccc(cc4)C(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 I16 compound treatment -0.087 -0.0659 -0.15 0.292 0.301 0.83 -0.074 -0.0388626943005181 -0.0800623058510643 0.3417 0.4043 3556100 CMLD3_000153 Cc1ccc(O[C@@H]2[C@H](O)CO[C@@H]2/C=C/C#Cc3ccc(cc3)C(C)(C)C)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 I17 compound treatment -0.152 -0.131 -0.31 0.265 0.274 0.75 0.157 0.192137305699482 0.395828339007012 0.4854 0.5366 3556101 CMLD3_000154 Cc1cc(F)ccc1O[C@H]2C=C[C@@H](CC=C)O[C@@H]2CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 I18 compound treatment -0.444 -0.423 -0.99 -0.111 -0.102 -0.28 -0.24 -0.204862694300518 -0.422044327697128 -0.9799 -0.8777 3556103 CMLD3_000155 COC(=O)N(CCc1ccc(OC)c(OC)c1)/C=C/c2ccc(OC)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 I19 compound treatment 0.031 0.0521 0.12 -0.217 -0.208 -0.57 0.0 0.0351373056994819 0.072387511116458 -0.2175 -0.3692 3556105 CMLD3_000156 CCCCCCC1=Cc2cc(OC)c(OC)cc2C(O1)C(C(=O)C)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 I20 compound treatment 0.043 0.0641 0.15 0.227 0.236 0.65 0.589 0.624137305699482 1.28580564887147 1.2037 0.8314 3556106 CMLD3_000157 CC(C)(C)OC1C2C3C2C(CC(O)CC=C)C1C3CC(O)CC=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 I21 mock treatment -0.227 -0.206 -0.48 0.13 0.139 0.38 -0.243 -0.207862694300518 -0.428224725682298 -0.3064 -0.4082 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 I22 mock treatment 0.406 0.427 1.0 0.048 0.0569 0.16 0.0 0.0351373056994819 0.072387511116458 0.7122 0.6986 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 I23 compound treatment -0.118 -0.0969 -0.23 -0.125 -0.116 -0.32 -0.207 -0.171862694300518 -0.35405994986026 -0.5201 -0.9847 2119115 CMLD3_000158 COc1ccc(/C=C/C(=O)c2ccc(OC)cc2O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 I24 compound treatment 0.684 0.705 1.66 0.105 0.114 0.31 -0.125 -0.0898626943005181 -0.185129071598951 1.0316 0.6075 3556107 CMLD3_000159 COC(=O)N[C@H](C(C(=O)C)C(=O)OCC=C)c1ccc(Cl)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 J01 compound treatment 0.04 0.0611 0.14 0.067 0.0759 0.21 -0.219 -0.183862694300518 -0.378781541800939 -0.0152 -0.0334 3556109 CMLD3_000160 COc1cccc(c1)[C@@H]2Oc3ccc(Br)cc3C[C@H]2OC(=O)NS(=O)(=O)c4ccc(F)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 J02 compound treatment -0.227 -0.206 -0.48 0.125 0.134 0.37 -0.133 -0.0978626943005181 -0.201610132892737 -0.1835 -0.2864 3556112 CMLD3_000161 CCOC(=O)CNC(=O)O[C@@H]1[C@H](Oc2ccc(OC)cc2C1=O)c3ccc(OC)c(Br)c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 J03 compound treatment -0.158 -0.137 -0.32 0.059 0.0679 0.19 0.976 1.01113730569948 2.08307698895837 1.1245 0.5314 3556115 CMLD3_000162 COC(=O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2[C@@H](Oc3ccc(Br)cc3C2=O)c4cccc(OC)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 J04 mock treatment 0.222 0.243 0.57 0.059 0.0679 0.19 -0.162 -0.126862694300518 -0.261353980082712 0.2871 0.4377 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 J05 mock treatment -0.24 -0.219 -0.51 -0.182 -0.173 -0.48 0.261 0.296137305699482 0.610082135826233 -0.2196 -0.2363 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 J06 mock treatment -0.303 -0.282 -0.66 0.0 0.00894 0.02 -0.242 -0.206862694300518 -0.426164593020574 -0.6147 -0.7795 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 J07 compound treatment -0.267 -0.246 -0.58 -0.095 -0.0861 -0.24 0.167 0.202137305699482 0.416429665624245 -0.2301 -0.3064 3556117 CMLD3_000163 COc1cccc(c1)[C@@H]2Oc3ccc(OC)cc3C(=O)[C@H]2OC(=O)NCCOc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 J08 compound treatment 0.0 0.0211 0.05 0.077 0.0859 0.24 -0.08 -0.0448626943005181 -0.0924231018214039 0.1117 0.4321 3556119 CMLD3_000164 COC(=O)[C@@H](NC(=O)O[C@H]1[C@@H](Oc2ccc(Br)cc2C1=O)c3ccc4OCOc4c3)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 J09 compound treatment -0.062 -0.0409 -0.1 -0.259 -0.25 -0.69 0.032 0.0671373056994819 0.138311756291603 -0.3724 -0.5264 3556123 CMLD3_000165 CC[C@H](C)[C@@H](NC(=O)O[C@H]1[C@@H](Oc2ccc(OC)cc2C1=O)c3ccc(OC)c(Br)c3)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 J10 compound treatment -0.111 -0.0899 -0.21 -0.087 -0.0781 -0.21 0.2 0.235137305699482 0.484414043461113 0.0338 0.0592 3556129 CMLD3_000166 COc1ccc2O[C@H]([C@H](OC(=O)NS(=O)(=O)c3ccc(F)cc3)C(=O)c2c1)c4ccc(OC)c(Br)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 J11 compound treatment 0.071 0.0921 0.22 0.087 0.0959 0.26 -0.222 -0.186862694300518 -0.384961939786109 0.0551 0.107 3556130 CMLD3_000167 COc1ccc2O[C@@H]([C@@H](OC(=O)NCc3ccco3)C(=O)c2c1)c4ccc(OC)c(Br)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 J12 compound treatment 0.125 0.146 0.34 0.455 0.464 1.27 0.0 0.0351373056994819 0.072387511116458 0.9763 0.7383 3556132 CMLD3_000168 COc1cccc(c1)[C@@H]2Oc3ccc(OC)cc3C(=O)[C@H]2OC(=O)NCc4ccc5OCOc5c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 J13 compound treatment 0.167 0.188 0.44 0.059 0.0679 0.19 0.1 0.135137305699482 0.278400777288785 0.524 0.9439 3556134 CMLD3_000169 COCOc1ccc(OC)cc1C(=O)/C=C/c2ccc(OC)c(Br)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 J14 compound treatment -0.333 -0.312 -0.73 -0.118 -0.109 -0.3 -0.14 -0.104862694300518 -0.2160310615248 -0.7213 -0.8781 3556136 CMLD3_000170 CC(=O)OC[C@H]1O[C@@H](C=C[C@@H]1OC(=O)C)C#Cc2ccc(F)cc2F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 J15 compound treatment -0.245 -0.224 -0.53 0.063 0.0719 0.2 0.71 0.745137305699482 1.53508170093998 0.6963 0.4259 3556138 CMLD3_000171 CCOC(=O)OC[C@H]1O[C@@H]([C@@H](C=C1)c2cc(ccc2O)c3ccccc3)c4ccc(cc4)C(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 J16 mock treatment -0.367 -0.346 -0.81 0.647 0.656 1.8 -0.176 -0.140862694300518 -0.290195837346838 0.4033 0.2018 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 J17 compound treatment 0.107 0.128 0.3 -0.174 -0.165 -0.45 -0.343 -0.307862694300518 -0.634237991854625 -0.454 -0.5431 3556140 CMLD3_000172 COC(=O)C1(CC(=CCc2ccccc2C1C[N+](=O)[O-])C=C)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 J18 mock treatment -0.632 -0.611 -1.44 0.053 0.0619 0.17 -0.276 -0.240862694300518 -0.496209103519166 -1.0179 -0.6654 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 J19 compound treatment -0.187 -0.166 -0.39 -0.095 -0.0861 -0.24 -0.25 -0.214862694300518 -0.442645654314361 -0.6174 -0.9712 3556141 CMLD3_000173 COc1cccc(/C=C/C(O)C(=C)C)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 J20 compound treatment 0.0 0.0211 0.05 -0.08 -0.0711 -0.2 -0.159 -0.123862694300518 -0.255173582097543 -0.2314 -0.7116 3556143 CMLD3_000174 COC(=O)N1CCc2cc(OC)c(OC)cc2C1Cc3ccc(OC)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 J21 mock treatment -0.067 -0.0459 -0.11 -0.061 -0.0521 -0.14 0.532 0.567137305699482 1.16837808715324 0.5297 0.4481 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 J22 mock treatment -0.176 -0.155 -0.36 0.0 0.00894 0.02 -0.32 -0.284862694300518 -0.58685494063499 -0.535 -0.774 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 J23 compound treatment 0.063 0.0841 0.2 -0.107 -0.0981 -0.27 -0.167 -0.131862694300518 -0.271654643391329 -0.1981 -0.46 3556144 CMLD3_000175 CCOC(=O)[C@]1(CCCC1=O)[C@@H](NC(=O)OC)c2cccc(C)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 J24 compound treatment 0.125 0.146 0.34 0.13 0.139 0.38 -0.061 -0.0258626943005181 -0.0532805812486617 0.3881 0.7515 3556146 CMLD3_000176 OC[C@@H]1CCCN1C(=O)/C=C/c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 K01 compound treatment -0.211 -0.19 -0.45 0.059 0.0679 0.19 -0.132 -0.0968626943005181 -0.199550000231014 -0.2653 -0.5067 3556148 CMLD3_000177 COc1cccc(c1)[C@@H]2Oc3ccc(Br)cc3C(=O)[C@H]2OC(=O)NC4CCCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 K02 compound treatment -0.146 -0.125 -0.29 0.059 0.0679 0.19 0.368 0.403137305699482 0.830516330630623 0.4177 0.4638 3556150 CMLD3_000178 COC(=O)[C@H](COC(C)(C)C)NC(=O)O[C@H]1[C@@H](Oc2cc(OC)ccc2C1=O)c3cccc(c3)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 K03 compound treatment -0.087 -0.0659 -0.15 -0.048 -0.0391 -0.11 -0.167 -0.131862694300518 -0.271654643391329 -0.3083 -0.9323 3556152 CMLD3_000179 COc1ccc2C(=O)[C@@H](OC(=O)NCc3ccc4OCOc4c3)[C@@H](Oc2c1)c5cccc(c5)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 K04 mock treatment -0.357 -0.336 -0.79 -0.13 -0.121 -0.33 0.13 0.165137305699482 0.340204757140484 -0.4518 -0.4899 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 K05 compound treatment -0.298 -0.277 -0.65 -0.179 -0.17 -0.47 0.349 0.384137305699482 0.791373810057881 -0.1889 -0.1677 3011485 CMLD3_000180 COc1ccc2C(=O)[C@@H](O)[C@@H](Oc2c1)c3cccc(c3)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 K06 compound treatment -0.04 -0.0189 -0.04 0.074 0.0829 0.23 0.04 0.0751373056994819 0.154792817585389 0.1953 0.6999 3556154 CMLD3_000181 COc1cccc(c1)[C@@H]2Oc3ccc(OC)cc3C(=O)[C@H]2OC(=O)Nc4ccc(C)c(Br)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 K07 mock treatment -0.211 -0.19 -0.45 -0.111 -0.102 -0.28 -0.3 -0.264862694300518 -0.545652287400524 -0.7348 -0.9683 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 K08 mock treatment 0.0 0.0211 0.05 -0.138 -0.129 -0.35 0.111 0.146137305699482 0.301062236567742 -0.0022 -0.0048 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 K09 compound treatment 0.0 0.0211 0.05 -0.094 -0.0851 -0.23 0.118 0.153137305699482 0.315483165199804 0.0759 0.1918 3556156 CMLD3_000182 COc1cccc(c1)[C@@H]2Oc3ccc(Br)cc3C(=O)[C@H]2OC(=O)Nc4ccc(OC(F)F)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 K10 compound treatment 0.294 0.315 0.74 0.077 0.0859 0.24 -0.353 -0.317862694300518 -0.654839318471858 0.1863 0.1832 3556158 CMLD3_000183 COc1ccc2O[C@H]([C@H](OC(=O)NS(=O)(=O)c3ccc(C)cc3)C(=O)c2c1)c4ccc(OC)c(Br)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 K11 compound treatment -0.125 -0.104 -0.24 0.148 0.157 0.43 0.263 0.298137305699482 0.614202401149679 0.4625 0.586 3556159 CMLD3_000184 COc1cccc(c1)[C@@H]2Oc3ccc(Br)cc3C(=O)[C@H]2OC(=O)NCCc4ccc(OC)c(OC)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 K12 compound treatment 0.067 0.0881 0.21 0.8 0.809 2.22 -0.091 -0.0558626943005181 -0.11508456110036 1.3365 0.5979 3556161 CMLD3_000185 COc1ccc2O[C@H]([C@H](OC(=O)NCc3ccc4OCOc4c3)C(=O)c2c1)c5ccc(OC)c(Br)c5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 K13 mock treatment 0.074 0.0951 0.22 -0.118 -0.109 -0.3 -0.296 -0.260862694300518 -0.537411756753631 -0.3541 -0.5408 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 K14 compound treatment 0.045 0.0661 0.16 0.0 0.00894 0.02 -0.158 -0.122862694300518 -0.253113449435819 -0.0421 -0.1414 3556162 CMLD3_000186 CC(=O)OC[C@H]1O[C@@H](C=C[C@@H]1OC(=O)C)c2cc(C)cc(C)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 K15 mock treatment 0.423 0.444 1.04 -0.053 -0.0441 -0.12 0.077 0.112137305699482 0.23101772606915 0.6667 0.6191 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 K16 mock treatment 0.13 0.151 0.36 0.0 0.00894 0.02 0.0 0.0351373056994819 0.072387511116458 0.2612 0.7184 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 K17 compound treatment -0.208 -0.187 -0.44 -0.243 -0.234 -0.64 -0.03 0.0051373056994819 0.0105835312647598 -0.619 -0.7945 3556164 CMLD3_000187 COC(=O)N[C@H](CC(=O)C)c1cccc(C)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 K18 compound treatment 0.077 0.0981 0.23 -0.115 -0.106 -0.29 0.042 0.0771373056994819 0.158913082908836 0.0568 0.1404 3556166 CMLD3_000188 COC(=O)N[C@H](CC(=O)C)c1ccco1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 K19 compound treatment -0.136 -0.115 -0.27 -0.034 -0.0251 -0.07 0.0 0.0351373056994819 0.072387511116458 -0.154 -0.5344 3556168 CMLD3_000189 COc1ccc(OC)c(c1)[C@@H]2OCCC=C[C@H]2C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 K20 compound treatment 0.133 0.154 0.36 -0.269 -0.26 -0.71 1.056 1.09113730569948 2.18910901201015 1.0606 0.455 3556170 CMLD3_000190 CC1=C(C)CC(C(C1)C(=O)c2ccccc2O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 K21 mock treatment -0.067 -0.0459 -0.11 0.067 0.0759 0.21 0.053 0.0881373056994819 0.181574542187792 0.163 0.5489 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 K22 compound treatment -0.167 -0.146 -0.34 -0.161 -0.152 -0.42 0.176 0.211137305699482 0.434970859579754 -0.1882 -0.2713 3556171 CMLD3_000191 CCCCCCC1=Cc2cc(OC)c(OC)cc2C(O1)C(C(=O)C)C(=O)OCC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 K23 mock treatment 0.0 0.0211 0.05 -0.094 -0.0851 -0.23 0.105 0.140137305699482 0.288701440597402 0.0604 0.1613 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 K24 mock treatment -0.059 -0.0379 -0.09 0.0 0.00894 0.02 -0.042 -0.00686269430051811 -0.0141380606759195 -0.0454 -0.4857 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 L01 mock treatment 0.0 0.0211 0.05 -0.048 -0.0391 -0.11 -0.074 -0.0388626943005181 -0.0800623058510643 -0.0795 -0.5567 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 L02 compound treatment -0.095 -0.0739 -0.17 -0.28 -0.271 -0.74 -0.125 -0.0898626943005181 -0.185129071598951 -0.6372 -0.8098 3556172 CMLD3_000192 COc1ccc2O[C@H]([C@H](OC(=O)NCc3ccco3)C(=O)c2c1)c4ccc(OC)c(Br)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 L03 mock treatment -0.192 -0.171 -0.4 0.0 0.00894 0.02 -0.321 -0.285862694300518 -0.588915073296713 -0.5579 -0.782 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 L04 mock treatment 0.054 0.0751 0.18 -0.129 -0.12 -0.33 0.1 0.135137305699482 0.278400777288785 0.0723 0.155 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 L05 compound treatment 0.0 0.0211 0.05 0.875 0.884 2.43 -0.316 -0.280862694300518 -0.578614409988097 1.0969 0.4392 3556173 CMLD3_000193 O[C@H]1[C@@H](Oc2ccc(Br)cc2C1=O)c3ccc4OCOc4c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 L06 compound treatment -0.107 -0.0859 -0.2 0.041 0.0499 0.14 0.0 0.0351373056994819 0.072387511116458 0.0044 0.0172 3556175 CMLD3_000194 COc1cccc(c1)[C@@H]2Oc3ccc(OC)cc3C(=O)[C@H]2OC(=O)Nc4ccc(OC(F)F)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 L07 mock treatment -0.08 -0.0589 -0.14 -0.139 -0.13 -0.36 -0.182 -0.146862694300518 -0.302556633317178 -0.461 -0.9441 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 L08 mock treatment -0.045 -0.0239 -0.06 0.094 0.103 0.28 0.05 0.0851373056994819 0.175394144202622 0.2321 0.6877 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 L09 compound treatment -0.174 -0.153 -0.36 -0.121 -0.112 -0.31 -0.087 -0.0518626943005181 -0.106844030453467 -0.4471 -0.9212 3556177 CMLD3_000195 COc1cccc(c1)[C@@H]2Oc3ccc(Br)cc3C(=O)[C@H]2OC(=O)NS(=O)(=O)c4ccc(F)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 L10 compound treatment -0.05 -0.0289 -0.07 -0.212 -0.203 -0.56 -0.13 -0.0948626943005181 -0.195429734907568 -0.4742 -0.7969 3556179 CMLD3_000196 COc1cccc(c1)[C@@H]2Oc3ccc(Br)cc3C(=O)[C@H]2OC(=O)Nc4ccc(C)c(Br)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 L11 compound treatment 0.118 0.139 0.33 -0.226 -0.217 -0.6 -0.222 -0.186862694300518 -0.384961939786109 -0.3776 -0.4831 3556181 CMLD3_000197 COC(=O)[C@@H](NC(=O)O[C@@H]1[C@H](Oc2cc(OC)ccc2C1=O)c3ccc4OCOc4c3)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 L12 compound treatment 0.444 0.465 1.09 -0.088 -0.0791 -0.22 -0.258 -0.222862694300518 -0.459126715608147 0.2412 0.2 3556182 CMLD3_000198 COc1ccc2C(=O)[C@H](OC(=O)NCc3ccc4OCOc4c3)[C@H](Oc2c1)c5ccc6OCOc6c5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 L13 compound treatment -0.211 -0.19 -0.45 -0.053 -0.0441 -0.12 -0.208 -0.172862694300518 -0.356120082521983 -0.5334 -0.9134 3556183 CMLD3_000199 CCCCCCC#C[C@H]1O[C@H](COC(=O)C)[C@@H](OC(=O)C)C=C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 L14 compound treatment 0.045 0.0661 0.16 -0.4 -0.391 -1.07 -0.192 -0.156862694300518 -0.323157959934411 -0.7171 -0.6331 3556185 CMLD3_000200 CCOC(=O)OC[C@H]1O[C@@H](C=C[C@@H]1OC(=O)OCC)C#Cc2ccc(cc2)C(C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 L15 mock treatment -0.304 -0.283 -0.67 0.097 0.106 0.29 0.355 0.390137305699482 0.80373460602822 0.2479 0.2288 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 L16 mock treatment -0.08 -0.0589 -0.14 0.125 0.134 0.37 0.051 0.0861373056994819 0.177454276864345 0.235 0.5446 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 L17 compound treatment -0.107 -0.0859 -0.2 -0.214 -0.205 -0.56 -0.326 -0.290862694300518 -0.59921573660533 -0.7879 -0.9303 3556187 CMLD3_000201 COC(=O)CC1=CO[C@@H](O)[C@H]2[C@@H]1CC=C2CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 L18 compound treatment 0.094 0.115 0.27 -0.35 -0.341 -0.94 0.096 0.131137305699482 0.270160246641892 -0.2287 -0.226 3556189 CMLD3_000202 COC(=O)C1=NOC2(C1)C=C(Br)C(=C(Br)C2=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 L19 compound treatment -0.172 -0.151 -0.35 0.057 0.0659 0.18 -0.208 -0.172862694300518 -0.356120082521983 -0.3059 -0.5724 3556190 CMLD3_000203 O=C1OC(=NC21CC2)C3=CCCCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 L20 mock treatment -0.174 -0.153 -0.36 0.0 0.00894 0.02 0.13 0.165137305699482 0.340204757140484 0.003 0.006 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 L21 compound treatment -0.278 -0.257 -0.6 0.067 0.0759 0.21 -0.083 -0.0478626943005181 -0.0986034998065738 -0.2853 -0.4411 3556191 CMLD3_000204 CCCCCCC1Cc2cc(OC)c(OC)cc2C(O1)C(C(=O)OCC)C(=O)OCC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 L22 compound treatment 0.118 0.139 0.33 0.071 0.0799 0.22 -0.167 -0.131862694300518 -0.271654643391329 0.1589 0.332 3556192 CMLD3_000205 COC(=O)[C@@H](OCc1ccccc1)/C=C/[C@H](C)Cc2cc(Br)cc(OCc3ccccc3)c2OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 L23 mock treatment -0.158 -0.137 -0.32 0.345 0.354 0.97 -0.143 -0.107862694300518 -0.22221145950997 0.2473 0.2359 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 L24 mock treatment 0.056 0.0771 0.18 -0.043 -0.0341 -0.09 -0.038 -0.0028626943005181 -0.00589753002902641 0.0473 0.2317 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 M01 mock treatment -0.273 -0.252 -0.59 0.0 0.00894 0.02 -0.256 -0.220862694300518 -0.4550064502847 -0.5906 -0.7901 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 M02 compound treatment -0.225 -0.204 -0.48 0.4 0.409 1.12 -0.086 -0.0508626943005181 -0.104783897791744 0.3113 0.2539 3556194 CMLD3_000206 COC(=O)[C@H](COC(C)(C)C)NC(=O)O[C@H]1[C@@H](Oc2ccc(OC)cc2C1=O)c3ccc(OC)c(Br)c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 M03 compound treatment -0.308 -0.287 -0.67 -0.059 -0.0501 -0.14 -0.095 -0.0598626943005181 -0.123325091747253 -0.5403 -0.7721 3556196 CMLD3_000207 COC(=O)[C@@H](NC(=O)O[C@H]1[C@@H](Oc2ccc(Br)cc2C1=O)c3cccc(OC)c3)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 M04 compound treatment -0.182 -0.161 -0.38 -0.037 -0.0281 -0.08 -0.143 -0.107862694300518 -0.22221145950997 -0.3913 -0.8782 3556198 CMLD3_000208 COc1ccc2C(=O)[C@@H](OC(=O)Nc3cc(OC)c(OC)c(OC)c3)[C@@H](Oc2c1)c4ccc5OCOc5c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 M05 compound treatment -0.222 -0.201 -0.47 0.188 0.197 0.54 -0.193 -0.157862694300518 -0.325218092596134 -0.1482 -0.1879 3556199 CMLD3_000209 COc1cccc(c1)[C@@H]2Oc3ccc(Br)cc3C[C@H]2OC(=O)N[C@H](C)C4CCCCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 M06 compound treatment -0.043 -0.0219 -0.05 0.974 0.983 2.7 0.733 0.768137305699482 1.58246475215962 2.4433 0.7804 3556201 CMLD3_000210 COc1cccc(c1)[C@@H]2Oc3ccc(OC)cc3C(=O)[C@H]2OC(=O)N[C@H](C)C4CCCCC4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 M07 compound treatment -0.07 -0.0489 -0.11 0.0 0.00894 0.02 0.286 0.321137305699482 0.661585452369314 0.3298 0.4908 3556203 CMLD3_000211 COc1ccc2C(=O)[C@@H](OC(=O)NCCc3ccc(OC)c(OC)c3)[C@@H](Oc2c1)c4ccc5OCOc5c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 M08 compound treatment -0.259 -0.238 -0.56 -0.045 -0.0361 -0.1 -0.208 -0.172862694300518 -0.356120082521983 -0.5859 -0.8736 3556205 CMLD3_000212 COC(=O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2[C@@H](Oc3ccc(OC)cc3C2=O)c4ccc(OC)c(Br)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 M09 mock treatment -0.056 -0.0349 -0.08 0.045 0.0539 0.15 0.019 0.0541373056994819 0.1115300316892 0.1026 0.5058 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 M10 mock treatment 0.073 0.0941 0.22 0.304 0.313 0.86 0.061 0.0961373056994819 0.198055603481578 0.7386 0.8119 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 M11 compound treatment -0.067 -0.0459 -0.11 0.125 0.134 0.37 -0.192 -0.156862694300518 -0.323157959934411 -0.0364 -0.0726 3556206 CMLD3_000213 COc1ccc2O[C@@H]([C@@H](OC(=O)NCCc3ccc(OC)c(OC)c3)C(=O)c2c1)c4ccc(OC)c(Br)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 M12 compound treatment 0.412 0.433 1.02 -0.105 -0.0961 -0.26 -0.174 -0.138862694300518 -0.286075572023392 0.2707 0.2482 2060493 CMLD3_000214 COc1ccc2c(=O)c(coc2c1)c3ccc4OCOc4c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 M13 mock treatment -0.333 -0.312 -0.73 0.063 0.0719 0.2 0.231 0.266137305699482 0.548278155974534 0.0071 0.0076 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 M14 mock treatment -0.279 -0.258 -0.61 -0.118 -0.109 -0.3 -0.221 -0.185862694300518 -0.382901807124386 -0.7443 -0.9574 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 M15 mock treatment 0.49 0.511 1.2 0.0 0.00894 0.02 0.045 0.0801373056994819 0.165093480894005 0.8037 0.6621 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 M16 mock treatment -0.172 -0.151 -0.35 -0.182 -0.173 -0.48 0.167 0.202137305699482 0.416429665624245 -0.239 -0.3297 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 M17 compound treatment -0.265 -0.244 -0.57 0.0 0.00894 0.02 -0.179 -0.143862694300518 -0.296376235332008 -0.4882 -0.7554 3556208 CMLD3_000215 COC(=O)N[C@@H](c1ccccc1)[C@@]2(CCCC2=O)C(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 M18 compound treatment 0.045 0.0661 0.16 0.033 0.0419 0.12 -0.312 -0.276862694300518 -0.570373879341204 -0.173 -0.2872 3556210 CMLD3_000216 COc1ccc(/C=C/NC(=O)Cc2ccc(OC)c(OC)c2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 M19 compound treatment -0.286 -0.265 -0.62 -0.083 -0.0741 -0.2 -0.208 -0.172862694300518 -0.356120082521983 -0.6829 -0.9154 3556212 CMLD3_000217 CCOP(=O)(CC(C(O)c1ccccc1)C(=O)C)OCC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 M20 compound treatment -0.5 -0.479 -1.13 -0.182 -0.173 -0.48 -0.077 -0.0418626943005181 -0.0862427038362341 -0.9747 -0.7952 3556213 CMLD3_000218 CCOC(=O)[C@]1(CCCC1=O)[C@@H](NC(=O)OC)/C=C/c2ccco2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 M21 compound treatment -0.158 -0.137 -0.32 0.0 0.00894 0.02 -0.227 -0.191862694300518 -0.395262603094725 -0.3999 -0.7835 3556215 CMLD3_000219 CC1(C)O[C@H]([C@@H](O1)C(O)(c2cc(cc(c2)C(F)(F)F)C(F)(F)F)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)C(O)(c4cc(cc(c4)C(F)(F)F)C(F)(F)F)c5cc(cc(c5)C(F)(F)F)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 M22 compound treatment 0.478 0.499 1.17 -0.042 -0.0331 -0.09 0.1 0.135137305699482 0.278400777288785 0.7862 0.6497 3556217 CMLD3_000220 COC(=O)[C@]1(CCCC1=O)[C@@H](NC(=O)O/C=C/C)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 M23 compound treatment 0.043 0.0641 0.15 0.28 0.289 0.79 0.179 0.214137305699482 0.441151257564924 0.8002 0.8691 3556219 CMLD3_000221 CC1(O)C(=O)C=C2C=C(CCCCOCc3ccccc3)OC=C2C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 M24 compound treatment -0.111 -0.0899 -0.21 0.0 0.00894 0.02 0.053 0.0881373056994819 0.181574542187792 -0.0031 -0.0109 3556220 CMLD3_000222 COC(=O)N[C@H](/C(=C(\C)/NCc1ccccc1)/C(=O)OC)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 N01 compound treatment -0.28 -0.259 -0.61 -0.062 -0.0531 -0.15 0.188 0.223137305699482 0.459692451520434 -0.1704 -0.2193 3556222 CMLD3_000223 COc1ccc2C(=O)[C@@H](OC(=O)Nc3cc(OC)c(OC)c(OC)c3)[C@@H](Oc2c1)c4cccc(c4)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 N02 mock treatment 0.033 0.0541 0.13 0.125 0.134 0.37 -0.237 -0.201862694300518 -0.415863929711958 0.0459 0.0805 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 N03 compound treatment 0.857 0.878 2.07 -0.125 -0.116 -0.32 -0.132 -0.0968626943005181 -0.199550000231014 0.8933 0.4255 3556224 CMLD3_000224 COc1ccc2O[C@@H]([C@@H](OC(=O)Nc3ccc(OC(F)F)cc3)C(=O)c2c1)c4ccc(OC)c(Br)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 N04 compound treatment -0.333 -0.312 -0.73 0.063 0.0719 0.2 0.964 0.999137305699482 2.05835539701769 0.8789 0.4006 3556226 CMLD3_000225 COc1cccc(c1)[C@@H]2Oc3ccc(OC)cc3[C@H](O)[C@H]2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 N05 compound treatment 0.12 0.141 0.33 0.261 0.27 0.74 -0.226 -0.190862694300518 -0.393202470433002 0.3929 0.4352 3556228 CMLD3_000226 COc1ccc2O[C@@H]([C@@H](O)C(=O)c2c1)c3ccc(OC)c(Br)c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 N06 compound treatment -0.347 -0.326 -0.77 0.105 0.114 0.31 0.07 0.105137305699482 0.216596797437087 -0.1368 -0.1598 3556229 CMLD3_000227 COC(=O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2[C@@H](Oc3ccc(OC)cc3C2=O)c4cccc(OC)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 N07 compound treatment 0.067 0.0881 0.21 0.087 0.0959 0.26 0.24 0.275137305699482 0.566819349930044 0.5991 0.9097 3556231 CMLD3_000228 COc1cccc(c1)[C@@H]2Oc3ccc(OC)cc3C(=O)[C@H]2OC(=O)NCCc4ccc(OC)c(OC)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 N08 compound treatment 0.0 0.0211 0.05 0.136 0.145 0.4 -0.107 -0.0718626943005181 -0.148046683687932 0.1731 0.4047 3556233 CMLD3_000229 COc1cccc(c1)[C@@H]2Oc3ccc(Br)cc3C(=O)[C@H]2OC(=O)NCCOc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 N09 mock treatment 0.0 0.0211 0.05 -0.043 -0.0341 -0.09 -0.191 -0.155862694300518 -0.321097827272687 -0.2107 -0.6232 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 N10 mock treatment -0.235 -0.214 -0.5 -0.12 -0.111 -0.31 0.167 0.202137305699482 0.416429665624245 -0.2262 -0.3138 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 N11 mock treatment 0.0 0.0211 0.05 0.136 0.145 0.4 -0.176 -0.140862694300518 -0.290195837346838 0.0911 0.1839 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 N12 compound treatment -0.035 -0.0139 -0.03 -0.02 -0.0111 -0.03 1.45 1.48513730569948 2.51961537119797 1.4183 0.5628 3556235 CMLD3_000230 COc1cccc(c1)[C@@H]2Oc3ccc(OC)cc3C[C@H]2OC(=O)NCc4ccco4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 N13 mock treatment -0.13 -0.109 -0.26 0.125 0.134 0.37 0.0 0.0351373056994819 0.072387511116458 0.1064 0.2342 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 N14 mock treatment -0.27 -0.249 -0.59 0.125 0.134 0.37 -0.257 -0.221862694300518 -0.457066582946424 -0.3894 -0.4698 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 N15 compound treatment -0.217 -0.196 -0.46 0.063 0.0719 0.2 0.222 0.257137305699482 0.529736962019025 0.1539 0.211 3556237 CMLD3_000231 CC(=O)c1ccc(O[C@@H]2[C@H](O)CO[C@@H]2/C=C/c3ccc(Cl)cc3)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 N16 compound treatment 0.111 0.132 0.31 -0.167 -0.158 -0.43 -0.354 -0.318862694300518 -0.656899451133581 -0.4506 -0.5322 3556239 CMLD3_000232 CCCCC#C[C@H]1O[C@H](CO)[C@@H](Oc2ccc(OC)cc2)C=C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 N17 compound treatment 0.08 0.101 0.24 0.1 0.109 0.3 -0.135 -0.0998626943005181 -0.205730398216184 0.1914 0.4408 3556241 CMLD3_000233 COC(=O)N[C@H](C(C(=O)C)C(=O)OCC=C)c1cccc(c1)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 N18 compound treatment 0.154 0.175 0.41 0.0 0.00894 0.02 -0.268 -0.232862694300518 -0.47972804222538 -0.0249 -0.0394 3556243 CMLD3_000234 COC(=O)N[C@H](C(C(=O)C)C(=O)OCC=C)c1cccs1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 N19 compound treatment 0.143 0.164 0.39 0.0 0.00894 0.02 -0.136 -0.100862694300518 -0.207790530877907 0.1171 0.2667 3556191 CMLD3_000235 CCCCCCC1Cc2cc(OC)c(OC)cc2C(O1)C(C(=O)OCC)C(=O)OCC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 N20 compound treatment -0.214 -0.193 -0.45 -0.042 -0.0331 -0.09 -0.241 -0.205862694300518 -0.424104460358851 -0.5593 -0.891 3556245 CMLD3_000236 COc1ccc(/C=C/N(CCc2ccc(OC)c(OC)c2)C(=O)C)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 N21 mock treatment 0.0 0.0211 0.05 0.167 0.176 0.48 0.167 0.202137305699482 0.416429665624245 0.5482 0.8566 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 N22 compound treatment -0.187 -0.166 -0.39 0.2 0.209 0.57 -0.364 -0.328862694300518 -0.677500777750814 -0.285 -0.2938 3556247 CMLD3_000237 CCC1(CC2(CC)C(CC1=O)c3ccccc3)C=C2/C=C/c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 N23 compound treatment -0.067 -0.0459 -0.11 0.083 0.0919 0.25 0.0 0.0351373056994819 0.072387511116458 0.1253 0.4412 3556249 CMLD3_000238 CC1(CC2(C)C(CC1=O)c3ccc(F)cc3)C=C2/C=C/c4ccc(F)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 N24 mock treatment -0.125 -0.104 -0.24 0.623 0.632 1.74 0.0 0.0351373056994819 0.072387511116458 0.9032 0.5146 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 O01 compound treatment 0.0 0.0211 0.05 -0.222 -0.213 -0.59 -0.13 -0.0948626943005181 -0.195429734907568 -0.4221 -0.6818 3556251 CMLD3_000239 COc1ccc2O[C@@H]([C@@H](OC(=O)N[C@H](C)C3CCCCC3)C(=O)c2c1)c4ccc(OC)c(Br)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 O02 compound treatment -0.138 -0.117 -0.27 0.316 0.325 0.89 -0.273 -0.237862694300518 -0.490028705533996 0.0738 0.07 3556253 CMLD3_000240 COC(=O)[C@H](COC(C)(C)C)NC(=O)O[C@H]1[C@@H](Oc2cc(OC)ccc2C1=O)c3ccc4OCOc4c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 O03 compound treatment -0.24 -0.219 -0.51 -0.19 -0.181 -0.5 -0.267 -0.231862694300518 -0.477667909563656 -0.8603 -0.9995 3556254 CMLD3_000241 COc1ccc2C(=O)[C@@H](OC(=O)N[C@H]3CCCc4ccccc34)[C@@H](Oc2c1)c5cccc(c5)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 O04 compound treatment 0.391 0.412 0.97 0.091 0.0999 0.27 -0.304 -0.268862694300518 -0.553892818047417 0.3985 0.3466 3556256 CMLD3_000242 COc1ccc2C(=O)[C@H](OC(=O)Nc3ccc(C)c(Br)c3)[C@H](Oc2c1)c4ccc5OCOc5c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 O05 compound treatment 0.444 0.465 1.09 0.033 0.0419 0.12 0.0 0.0351373056994819 0.072387511116458 0.7401 0.6712 3131449 CMLD3_000243 COc1cccc(c1)[C@@H]2Oc3ccc(OC)cc3C(=O)[C@H]2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 O06 compound treatment -0.233 -0.212 -0.5 -0.133 -0.124 -0.34 0.92 0.955137305699482 1.96770955990187 0.6515 0.3165 3556257 CMLD3_000244 COc1cccc(c1)[C@@H]2Oc3ccc(OC)cc3C(=O)[C@H]2OC(=O)N[C@H]4CCCc5ccccc45 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 O07 mock treatment -0.174 -0.153 -0.36 -0.125 -0.116 -0.32 0.059 0.0941373056994819 0.193935338158131 -0.2798 -0.5398 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 O08 mock treatment 0.063 0.0841 0.2 0.115 0.124 0.34 -0.143 -0.107862694300518 -0.22221145950997 0.1826 0.4037 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 O09 mock treatment -0.125 -0.104 -0.24 -0.37 -0.361 -0.99 -0.182 -0.146862694300518 -0.302556633317178 -0.8886 -0.8339 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 O10 compound treatment -0.059 -0.0379 -0.09 -0.133 -0.124 -0.34 0.176 0.211137305699482 0.434970859579754 0.0029 0.0051 3556259 CMLD3_000245 COc1cccc(c1)[C@@H]2Oc3ccc(OC)cc3C[C@H]2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 O11 mock treatment -0.118 -0.0969 -0.23 -0.148 -0.139 -0.38 -0.105 -0.0698626943005181 -0.143926418364486 -0.4353 -0.9309 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 O12 mock treatment 0.389 0.41 0.96 0.152 0.161 0.44 -0.1 -0.0648626943005181 -0.133625755055869 0.7352 0.6873 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 O13 compound treatment -0.163 -0.142 -0.33 -0.15 -0.141 -0.39 -0.4 -0.364862694300518 -0.751665553572852 -0.8505 -0.9354 3556261 CMLD3_000246 CCOC(=O)OC[C@H]1O[C@@H](C=C[C@@H]1OC(=O)OCC)C#Cc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 O14 compound treatment -0.095 -0.0739 -0.17 -0.15 -0.141 -0.39 -0.304 -0.268862694300518 -0.553892818047417 -0.6439 -0.9225 3556263 CMLD3_000247 CCOC(=O)OC[C@H]1O[C@@H](C=C[C@@H]1OC(=O)OCC)C#Cc2ccc(C)cc2C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 O15 compound treatment 0.263 0.284 0.67 0.15 0.159 0.44 -0.324 -0.288862694300518 -0.595095471281883 0.2945 0.2957 3556265 CMLD3_000248 CC(=O)c1ccc(O[C@@H]2[C@H](O)CO[C@H]2/C=C/c3ccc(Cl)cc3)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 O16 compound treatment 0.091 0.112 0.26 -0.026 -0.0171 -0.05 0.162 0.197137305699482 0.406129002315628 0.3597 0.7393 3556008 CMLD3_000249 COc1ccc(O[C@H]2C=C[C@H](O[C@@H]2CO)C#Cc3ccc(F)cc3F)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 O17 compound treatment -0.111 -0.0899 -0.21 -0.139 -0.13 -0.36 0.074 0.109137305699482 0.22483732808398 -0.1986 -0.4206 3556266 CMLD3_000250 CC(=CCC1(CC=C(C)C)C(=O)C(=C2OC(C)(C)CCC2(CC=C(C)C)C1=O)C(=O)c3ccccc3)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 O18 compound treatment -0.241 -0.22 -0.52 0.24 0.249 0.68 -0.172 -0.136862694300518 -0.281955306699945 -0.0665 -0.0737 3556267 CMLD3_000251 CC1(CC2(C)C(CC1=O)/C=C/c3ccccc3)C=C2/C=C/C=C/c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 O19 compound treatment -0.043 -0.0219 -0.05 -0.037 -0.0281 -0.08 0.056 0.0911373056994819 0.187754940172961 0.0342 0.1632 1125649 CMLD3_000252 CNc1ccccc1C(=O)OCC(=O)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 O20 mock treatment -0.133 -0.112 -0.26 0.034 0.0429 0.12 0.056 0.0911373056994819 0.187754940172961 0.0246 0.0714 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 O21 mock treatment -0.222 -0.201 -0.47 -0.167 -0.158 -0.43 0.152 0.187137305699482 0.385527675698396 -0.301 -0.402 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 O22 compound treatment 0.25 0.271 0.64 -0.154 -0.145 -0.4 -0.111 -0.0758626943005181 -0.156287214334825 0.0479 0.0623 3556269 CMLD3_000253 CNc1ccccc1C(=O)OCC(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 O23 compound treatment -0.062 -0.0409 -0.1 0.129 0.138 0.38 -0.211 -0.175862694300518 -0.362300480507153 -0.0459 -0.086 3556270 CMLD3_000254 COc1ccc(/C=C/NC(=O)c2ccc(OC)cc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 O24 compound treatment 0.063 0.0841 0.2 -0.305 -0.296 -0.81 -0.05 -0.0148626943005181 -0.0306191219697057 -0.3731 -0.4453 3556272 CMLD3_000255 COC(=O)N[C@H](/C(=C(\C)/NCc1ccccc1)/C(=O)OC)c2ccc(Cl)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 P01 compound treatment 0.0 0.0211 0.05 0.1 0.109 0.3 0.08 0.115137305699482 0.23719812405432 0.3385 0.8788 3556274 CMLD3_000256 COC(=O)[C@@H](NC(=O)O[C@H]1[C@@H](Oc2cc(OC)ccc2C1=O)c3cccc(c3)C(F)(F)F)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 P02 mock treatment -0.125 -0.104 -0.24 0.304 0.313 0.86 0.083 0.118137305699482 0.24337852203949 0.4959 0.5352 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 P03 mock treatment 0.154 0.175 0.41 -0.4 -0.391 -1.07 0.269 0.304137305699482 0.626563197120019 -0.0208 -0.0159 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 P04 compound treatment 0.192 0.213 0.5 0.533 0.542 1.49 -0.189 -0.153862694300518 -0.316977561949241 0.9662 0.6028 3556276 CMLD3_000257 COc1ccc2O[C@@H]([C@@H](OC(=O)Nc3ccc(C)c(Br)c3)C(=O)c2c1)c4ccc(OC)c(Br)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 P05 compound treatment 0.207 0.228 0.54 -0.048 -0.0391 -0.11 -0.035 1.37305699481893E-4 2.82867956143409E-4 0.248 0.4532 3011477 CMLD3_000258 COc1cccc(c1)[C@@H]2Oc3ccc(Br)cc3C(=O)[C@H]2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 P06 compound treatment -0.172 -0.151 -0.35 -0.152 -0.143 -0.39 -0.045 -0.0098626943005181 -0.0203184586610893 -0.4436 -0.837 3556277 CMLD3_000259 COC(=O)[C@H](COC(C)(C)C)NC(=O)O[C@H]1[C@@H](Oc2ccc(OC)cc2C1=O)c3cccc(OC)c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 P07 compound treatment -0.147 -0.126 -0.3 -0.028 -0.0191 -0.05 0.043 0.0781373056994819 0.160973215570559 -0.1083 -0.3174 3556279 CMLD3_000260 COc1ccc2O[C@H]([C@H](OC(=O)NCCc3ccc(OC)c(OC)c3)C(=O)c2c1)c4ccc(OC)c(Br)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 P08 compound treatment 0.217 0.238 0.56 0.259 0.268 0.74 -0.286 -0.250862694300518 -0.516810430136398 0.4501 0.4247 3556280 CMLD3_000261 COc1ccc2C(=O)[C@@H](OC(=O)NS(=O)(=O)c3ccc(C)cc3)[C@@H](Oc2c1)c4cccc(c4)C(F)(F)F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 P09 mock treatment 0.0 0.0211 0.05 0.484 0.493 1.35 0.0 0.0351373056994819 0.072387511116458 0.8525 0.6281 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 P10 compound treatment 0.063 0.0841 0.2 0.171 0.18 0.49 -0.115 -0.0798626943005181 -0.164527744981719 0.3047 0.5467 3556282 CMLD3_000262 COc1ccc2C(=O)[C@H](OC(=O)NS(=O)(=O)c3ccc(C)cc3)[C@H](Oc2c1)c4ccc5OCOc5c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 P11 mock treatment 0.158 0.179 0.42 0.0 0.00894 0.02 -0.074 -0.0388626943005181 -0.0800623058510643 0.2112 0.4917 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 P12 mock treatment -0.053 -0.0319 -0.08 -0.113 -0.104 -0.29 0.692 0.727137305699482 1.49799931302896 0.6565 0.43 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 P13 compound treatment -0.174 -0.153 -0.36 -0.095 -0.0861 -0.24 0.038 0.0731373056994819 0.150672552261942 -0.2572 -0.5639 3556284 CMLD3_000263 CCOC(=O)OC[C@H]1O[C@@H](C=C[C@@H]1OC(=O)OCC)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 P14 compound treatment -0.227 -0.206 -0.48 0.0 0.00894 0.02 -0.074 -0.0388626943005181 -0.0800623058510643 -0.3117 -0.6341 3556286 CMLD3_000264 CCOC(=O)OC[C@H]1O[C@@H](C=C[C@@H]1OC(=O)OCC)C#Cc2ccc(F)cc2F 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 P15 compound treatment -0.17 -0.149 -0.35 0.179 0.188 0.52 -0.138 -0.102862694300518 -0.211910796201354 -0.0264 -0.0401 3556288 CMLD3_000265 Cc1cc(C)cc(/C=C/[C@@H]2OC[C@@H](O)[C@H]2Oc3ccc(cc3)C4CCCC4)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 P16 compound treatment -0.133 -0.112 -0.26 0.483 0.492 1.35 -0.182 -0.146862694300518 -0.302556633317178 0.4538 0.3218 3556289 CMLD3_000266 Cc1cc(F)ccc1O[C@H]2C=C[C@H](O[C@@H]2CO)c3ccc4OCOc4c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 P17 compound treatment -0.033 -0.0119 -0.03 0.159 0.168 0.46 -0.086 -0.0508626943005181 -0.104783897791744 0.1898 0.4004 3556073 CMLD3_000267 Clc1cc2nc3-c4ccccc4OC(CC=C)(c5ccccc5)c3nc2cc1Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 P18 compound treatment 0.0 0.0211 0.05 0.404 0.413 1.13 0.8 0.835137305699482 1.72049364049508 1.6771 0.8135 3556291 CMLD3_000268 COc1ccc(cc1)C(=O)Oc2cc(OC)cc(OC)c2C(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 P19 compound treatment -0.375 -0.354 -0.83 -0.297 -0.288 -0.79 -0.154 -0.118862694300518 -0.244872918788926 -1.079 -0.9187 3556292 CMLD3_000269 CC(=C)C(O)/C=C/c1ccc(Br)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 P20 mock treatment 0.174 0.195 0.46 -0.129 -0.12 -0.33 -0.1 -0.0648626943005181 -0.133625755055869 -0.0026 -0.0045 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 P21 compound treatment -0.316 -0.295 -0.69 -0.559 -0.55 -1.51 -0.233 -0.197862694300518 -0.407623399065065 -1.5085 -0.881 3556294 CMLD3_000270 COC(=O)N[C@@H](/C=C/c1ccco1)[C@@]2(CCCC2=O)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 P22 compound treatment 0.056 0.0771 0.18 -0.118 -0.109 -0.3 0.0 0.0351373056994819 0.072387511116458 -0.0265 -0.074 3556296 CMLD3_000271 CC1(C)O[C@H]([C@@H](O1)C(O)(c2cc(F)c(F)c(F)c2)c3cc(F)c(F)c(F)c3)C(O)(c4cc(F)c(F)c(F)c4)c5cc(F)c(F)c(F)c5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 P23 compound treatment 0.111 0.132 0.31 0.034 0.0429 0.12 -0.062 -0.0268626943005181 -0.055340713910385 0.2156 0.6398 3556298 CMLD3_000272 COC(=O)N[C@H](C(C(=O)C)C(=O)OCC=C)c1ccco1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2284 P24 mock treatment 0.235 0.256 0.6 0.321 0.33 0.91 0.769 0.804137305699482 1.65662952798166 1.8277 0.922 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 A01 compound treatment 0.038 0.0597 0.14 0.4 0.411 1.13 0.6 0.62015785764623 1.27760745796133 1.4699 0.8596 1001670 ACon1_000001 COc1cc(O)c2C(=O)CC(Oc2c1)c3ccc(O)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 A02 compound treatment 0.282 0.304 0.71 0.583 0.594 1.63 0.108 0.12815785764623 0.26402218839348 1.5065 0.8369 1023904 ACon1_000002 Oc1ccc2C(=O)c3cc(O)ccc3C(=O)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 A03 compound treatment -0.174 -0.152 -0.36 -0.087 -0.0765 -0.21 -0.231 -0.21084214235377 -0.43436278393071 -0.579 -0.9633 3552049 ACon1_000003 C/C=C(\COC(=O)C)/C(=O)O[C@H]1[C@@H]2[C@H](OC(=O)C2=C)C3C(=C(C)[C@H]1O)C(=O)[C@H]4O[C@]43C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 A04 compound treatment -0.04 -0.0183 -0.04 0.15 0.161 0.44 1.714 1.73415785764623 2.66865197504335 1.7705 0.6545 1039 ACon1_000004 CC[C@]1(CCCN2CCc3c4[C@@H]21)CC(=O)n4c5ccccc35 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 A05 compound treatment -0.083 -0.0613 -0.14 -0.095 -0.0845 -0.23 -0.129 -0.10884214235377 -0.224229252434936 -0.3468 -0.9809 3559511 ACon1_000005 COC(=O)CC(=O)OC[C@@]1(C)CCC[C@]2(C)[C@H]3CC[C@]4(C)C[C@@]3(CCC12)C=C4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 A06 compound treatment -0.286 -0.264 -0.62 -0.368 -0.357 -0.98 -0.444 -0.42384214235377 -0.873171040877768 -1.4302 -0.9837 3551992 ACon1_000006 C/C/1=C\CCC2=CC(C\C(=C\C3OC(=O)C(=C)C3CC1)\C)OC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 A07 compound treatment 0.125 0.147 0.34 -0.105 -0.0945 -0.26 -0.115 -0.0948421423537703 -0.195387395170811 -0.0635 -0.1339 3189572 ACon1_000007 CN1Cc2c3OCOc3ccc2[C@H]4[C@@H](O)Cc5cc6OCOc6cc5[C@H]41 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 A08 compound treatment 0.0 0.0217 0.05 0.1 0.111 0.3 0.143 0.16315785764623 0.336126831553794 0.3988 0.8749 1116885 ACon1_000008 CCC(C)C1NC(=O)C(=C1O)C(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 A09 compound treatment 0.083 0.105 0.25 0.619 0.63 1.73 0.531 0.55115785764623 1.13545830430242 1.7964 0.8621 3559537 ACon1_000009 C[C@H]1C[C@H]2OC(=O)C(=C)[C@H]2C[C@]3(C)[C@@H](O)[C@@H](O)CC13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 A10 compound treatment -0.261 -0.239 -0.56 -0.25 -0.239 -0.66 -0.24 -0.21984214235377 -0.45290397788622 -0.9664 -0.9889 3559847 ACon1_000010 OC[C@H]1O[C@@H](OCCC(=O)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 A11 compound treatment 0.31 0.332 0.78 0.261 0.272 0.75 0.203 0.22315785764623 0.459734791257191 1.1467 0.9772 3559600 ACon1_000011 COc1ccc2oc(c(O)c(=O)c2c1)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 A12 compound treatment -0.524 -0.502 -1.18 -0.571 -0.56 -1.54 -1.03 -1.00984214235377 -2.08040878064761 -2.7725 -0.9744 3557478 ACon1_000012 CC(=CCc1c(O)ccc2C(=O)CC(Oc12)c3ccc(O)c(O)c3)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 A13 mock treatment 0.036 0.0577 0.14 0.16 0.171 0.47 -0.093 -0.0728421423537703 -0.150064476612898 0.2622 0.5137 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 A14 mock treatment 1.08 1.1 2.5 0.0 0.0105 0.03 0.25 0.27015785764623 0.556561026358185 1.7791 0.6957 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 A15 compound treatment -0.087 -0.0653 -0.15 0.087 0.0975 0.27 0.138 0.15815785764623 0.325826168245178 0.2541 0.5659 1138815 ACon1_000013 COc1cccc2OC(CC(=O)c12)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 A16 compound treatment 0.115 0.137 0.32 -0.048 -0.0375 -0.1 0.1 0.12015785764623 0.247541127099694 0.2691 0.6429 3553257 ACon1_000014 CC(=O)N(O)CCCC1NC(=O)CNC(=O)CNC(=O)CNC(=O)C(CCCN(O)C(=O)C)NC(=O)C(CCCN(O)C(=O)C)NC1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 A17 compound treatment 0.136 0.158 0.37 0.182 0.193 0.53 -0.241 -0.22084214235377 -0.454964110547943 0.2569 0.3251 1527185 ACon1_000015 COc1ccccc1c2cc(=O)c3ccccc3o2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 A18 compound treatment 0.182 0.204 0.48 0.211 0.222 0.61 0.01 0.0301578576462297 0.0621291875445988 0.6639 0.8543 3558773 ACon1_000016 CC1CC[C@@]2(CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2C1C)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 A19 compound treatment 0.25 0.272 0.64 0.111 0.122 0.33 0.167 0.18715785764623 0.385570015435153 0.7844 0.9593 3559667 ACon1_000017 CCC1=CC2CN3CCc4c([nH]c5ccccc45)[C@@](C2)([C@H]31)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 A20 compound treatment 0.273 0.295 0.69 0.0 0.0105 0.03 -0.071 -0.0508421423537703 -0.104741558054986 0.3565 0.508 3558449 ACon1_000018 C[C@@H]1OC(OC[C@H]2O[C@@H](Oc3cc(O)c4c(=O)cc(oc4c3)c5ccc(O)c(O)c5)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 A21 compound treatment 0.909 0.931 2.19 0.095 0.106 0.29 0.0 0.0201578576462297 0.0415278609273661 1.4554 0.6589 1530 ACon1_000019 COc1ccc2c3CCN=C(C)c3[nH]c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 A22 compound treatment 0.095 0.117 0.27 -0.25 -0.239 -0.66 -0.258 -0.23784214235377 -0.489986365797239 -0.5043 -0.583 3559224 ACon1_000020 CC(=O)c1ccc2OC(Cc2c1)C(=C)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 A23 compound treatment -0.136 -0.114 -0.27 0.0 0.0105 0.03 -0.419 -0.39884214235377 -0.821667724334686 -0.613 -0.7086 3554786 ACon1_000021 COc1cc(/C=C/2\Oc3cc(O)ccc3C2=O)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 A24 compound treatment -0.048 -0.0263 -0.06 0.091 0.102 0.28 -0.059 -0.0388421423537703 -0.0800199661143071 0.0791 0.2665 3559348 ACon1_000022 CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc2ccccc2COC(=O)C3(O)C=CCCC3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 B01 compound treatment -1.873 -1.85 -4.36 -0.783 -0.772 -2.12 -0.897 -0.87684214235377 -1.80641113663841 -4.7828 -0.925 3557968 ACon1_000023 CC(=CCc1c(O)c(CC=C(C)C)c2occ(c3ccc(O)cc3)c(=O)c2c1O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 B02 compound treatment -0.308 -0.286 -0.67 -0.292 -0.281 -0.77 -0.286 -0.26584214235377 -0.54767008032549 -1.1516 -0.9905 3555955 ACon1_000024 OCC(=C)C(=O)O[C@H]1C[C@@H]2[C@@H]([C@H]3OC(=O)C(=C)[C@@H]3[C@H](CC2=C)OC(=O)C(=C)CO)C1=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 B03 compound treatment 0.435 0.457 1.07 0.667 0.678 1.86 0.577 0.59715785764623 1.2302244067417 2.4054 0.9712 3552206 ACon1_000025 C[C@@]1(CO)C(O)CC[C@@]2(C)[C@H](CCC3=CCOC3=O)C(=C)CC[C@H]12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 B04 compound treatment -0.407 -0.385 -0.91 -0.455 -0.444 -1.22 -0.192 -0.17184214235377 -0.354017610123503 -1.4329 -0.9176 3554785 ACon1_000026 COc1c2occ(COC(=O)C)c2c(C=O)c3c(C)cccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 B05 compound treatment 0.083 0.105 0.25 -0.091 -0.0805 -0.22 -0.185 -0.16484214235377 -0.33959668149144 -0.1816 -0.3829 3557493 ACon1_000027 CC1(C)CCCC2(C3CCC4CC3(CC4(O)CO)CCC12)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 B06 compound treatment -0.091 -0.0693 -0.16 -0.045 -0.0345 -0.09 0.679 0.69915785764623 1.44035793823747 0.6827 0.47 3614336 ACon1_000028 CC[C@@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)[C@H](O)[C@](C)(C[C@H](C)C(=O)[C@@H](C)[C@H](O)[C@@]1(C)O)O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 B07 compound treatment -0.292 -0.27 -0.64 -0.13 -0.119 -0.33 -0.267 -0.24684214235377 -0.508527559752748 -0.8503 -0.9685 3557846 ACon1_000029 O[C@@H]1[C@@H](O)[C@H](Oc2c(oc3cc(O)cc(O)c3c2=O)c4ccc(O)c(O)c4)O[C@@H]([C@H]1O)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 B08 compound treatment -0.429 -0.407 -0.96 -0.458 -0.447 -1.23 -0.382 -0.36184214235377 -0.745442815850925 -1.6935 -0.9801 3557557 ACon1_000030 C/C(=C/CC\C(=C\CC\C(=C\CC/C(=C\CO)/CO)\C)\C)/CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 B09 compound treatment 0.0 0.0217 0.05 -0.095 -0.0845 -0.23 -0.029 -0.0088421423537703 -0.0182159862626089 -0.1151 -0.483 3554854 ACon1_000031 COc1cc(C)cc(C(=O)O)c1C2=C(O)C(=O)c3c(O)cccc3C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 B10 compound treatment 0.087 0.109 0.26 0.15 0.161 0.44 2.606 2.62615785764623 3.08447160370528 2.1831 0.6983 3553850 ACon1_000032 CC1(C)C[C@H](O)C[C@@]2(C)[C@H]1[C@H](O)C=C3COC(=O)[C@@]32O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 B11 compound treatment 0.375 0.397 0.93 0.15 0.161 0.44 0.545 0.56515785764623 1.16430016156655 1.4656 0.942 2060482 ACon1_000033 CC(C)c1cc2CCC3C(C)(C)CCC[C@]3(C(=O)O)c2c(O)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 B12 compound treatment 0.6 0.622 1.46 0.955 0.966 2.65 1.136 1.15615785764623 2.23623658936958 3.6672 0.9739 3559288 ACon1_000034 CC1OC(OC2C(O)C(O[C@H]3[C@H](C)O[C@@H](OC4C(O)C(O)COC4OC(=O)[C@@]56CCC(C)(C)CC6C7=CCC8[C@@]9(C)C[C@H](O)[C@H](OC%10OC(CO)C(O)C(O)C%10O)[C@@](C)(CO)C9[C@H](O)C[C@@]8(C)[C@]7(C)CC5)[C@H](O)[C@@H]3O)OCC2O[C@H]%11OC[C@](O)(CO)[C@H]%11O)C(O)C(O)C1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 B13 mock treatment -0.477 -0.455 -1.07 -0.091 -0.0805 -0.22 -0.393 -0.37284214235377 -0.768104275129881 -1.1895 -0.89 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 B14 mock treatment -1.231 -1.21 -2.84 -0.826 -0.815 -2.24 -0.793 -0.77284214235377 -1.59215733981919 -3.8554 -0.9746 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 B15 compound treatment -1.458 -1.44 -3.38 -1.0 -0.989 -2.72 -1.37 -1.34984214235377 -2.78085388563352 -5.126 -0.995 3559345 ACon1_000035 CC(=CCc1cc(cc(O)c1O)c2coc3c(CC=C(C)C)c(O)cc(O)c3c2=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 B16 compound treatment 0.111 0.133 0.31 -0.32 -0.309 -0.85 0.074 0.0941578576462297 0.193977677894888 -0.1988 -0.2146 3554649 ACon1_000036 COC(=O)C(=C)[C@]1(O[C@]2(C)CC1=O)[C@H](C[C@@]3(C)OC(=O)/C(=C/C)/[C@]3(O)CC2)OC(=O)C(CO)CN4CCCC4C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 B17 compound treatment 0.12 0.142 0.33 -0.048 -0.0375 -0.1 0.154 0.17415785764623 0.35878829083275 0.3401 0.6797 3559460 ACon1_000037 CC(=C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 B18 compound treatment -0.048 -0.0263 -0.06 0.043 0.0535 0.15 0.3 0.32015785764623 0.659567659444348 0.43 0.6336 3557695 ACon1_000038 COC(=O)[C@@]1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)C5CC[C@]43C)[C@@H]2C1)C(=O)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 B19 compound treatment -0.261 -0.239 -0.56 -0.286 -0.275 -0.76 -0.333 -0.31284214235377 -0.644496315426484 -1.1342 -0.9927 3558409 ACon1_000039 OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@H]3[C@H](O)C=C(COC(=O)c4ccc(O)cc4)[C@H]32)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 B20 compound treatment -0.045 -0.0233 -0.05 0.043 0.0535 0.15 0.037 0.0571578576462297 0.117752769411127 0.1212 0.6176 3557530 ACon1_000040 COC(=O)C(=C)[C@@H]1[C@@H](O)C[C@@]2(COC(=O)C(=C)[C@@H]2[C@H]1O)C=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 B21 compound treatment -0.115 -0.0933 -0.22 -0.036 -0.0255 -0.07 -0.222 -0.20184214235377 -0.415821589975201 -0.4072 -0.8566 3559391 ACon1_000041 COc1cc(cc(OC)c1O)C2C(CO[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(=O)O)C(CO)Cc4cc(OC)c(O)c(O)c24 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 B22 compound treatment 0.333 0.355 0.83 0.286 0.297 0.81 0.333 0.35315785764623 0.727552037281216 1.3722 0.9983 3557713 ACon1_000042 CO[C@H]1[C@@H](O)[C@@H](C)O[C@@H](O[C@H]2CC[C@]3(C)C4CC[C@]5(C)[C@H](CC[C@]5(O)C4(O)CC(OC(=O)C)C3=C2)C6=CC(=O)OC6)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 B23 compound treatment 0.5 0.522 1.23 0.45 0.461 1.27 0.393 0.41315785764623 0.851159996984613 1.9305 0.9862 3559546 ACon1_000043 CC12CCC=C(CO)C2CC3C(C1)OC(=O)C3=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 B24 compound treatment 0.103 0.125 0.29 0.136 0.147 0.4 0.289 0.30915785764623 0.636906200165392 0.7695 0.9517 3557636 ACon1_000044 OC(=O)[C@@H](OC(=O)/C=C/c1ccc(O)c(O)c1)[C@](O)(Cc2ccc(O)c(O)c2)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 C01 compound treatment -0.961 -0.939 -2.21 -0.375 -0.364 -1.0 -0.577 -0.55684214235377 -1.14716868488696 -2.5163 -0.9376 3558824 ACon1_000045 OCC(=C)C(=O)O[C@H]1CC(=C)[C@@H]2C[C@H](O)C(=C)[C@@H]2[C@H]3OC(=O)C(=C)[C@@H]31 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 C02 compound treatment -0.808 -0.786 -1.85 0.047 0.0575 0.16 -1.0 -0.97984214235377 -2.01860480079591 -2.1422 -0.7811 3559748 ACon1_000046 CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 C03 compound treatment -0.154 -0.132 -0.31 -0.13 -0.119 -0.33 0.091 0.11115785764623 0.228999933144184 -0.237 -0.4675 831758 ACon1_000047 Oc1ccc(/C=C/C(=O)c2ccc(O)cc2O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 C04 compound treatment 0.04 0.0617 0.15 -0.042 -0.0315 -0.09 -0.071 -0.0508421423537703 -0.104741558054986 -0.0266 -0.1341 1054577 ACon1_000048 COc1cc(cc(OC)c1OC)c2cc(=O)c3c(O)c(OC)c(OC)c(OC)c3o2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 C05 compound treatment -0.038 -0.0163 -0.04 0.174 0.185 0.51 -0.257 -0.23684214235377 -0.487926233135515 -0.0111 -0.0158 3558524 ACon1_000049 COc1c(O)c2c(=O)c(O)c(oc2c(OC)c1OC)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 C06 compound treatment -0.154 -0.132 -0.31 0.042 0.0525 0.14 0.038 0.0581578576462297 0.11981290207285 -0.0272 -0.0749 3559371 ACon1_000050 COC(=O)C1=CO[C@@H](OC2OC(O)C(O)C(O)C2CO)[C@H]3[C@@H]1C=CC43OC(=O)C(=C4)[C@H](C)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 C07 compound treatment 0.222 0.244 0.57 -0.095 -0.0845 -0.23 0.069 0.0891578576462297 0.183677014586272 0.303 0.4697 3559455 ACon1_000051 COc1cc(/C=C/C(=O)OC2CC3CCC2(C)C3(C)C)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 C08 compound treatment 0.087 0.109 0.26 -0.077 -0.0665 -0.18 -0.059 -0.0388421423537703 -0.0800199661143071 -0.0041 -0.0125 3559354 ACon1_000052 CC(CCC1(C)C(C)CCC2(C)C1CC(=O)C=C2C)CC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 C09 compound treatment 0.125 0.147 0.34 0.143 0.154 0.42 -0.3 -0.27984214235377 -0.576511937589616 0.1099 0.1386 3553479 ACon1_000053 CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 C10 compound treatment 0.217 0.239 0.56 0.391 0.402 1.1 0.167 0.18715785764623 0.385570015435153 1.1838 0.913 3553171 ACon1_000054 CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)C(CCC4[C@@]5(C)[C@H]([C@H](O)C(C)(C)C5CC[C@]43C)C(=O)O)C12)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 C11 mock treatment 0.0 0.0217 0.05 -0.125 -0.114 -0.31 0.194 0.21415785764623 0.441193597301681 0.1026 0.1885 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 C12 mock treatment 0.071 0.0927 0.22 0.136 0.147 0.4 -0.087 -0.0668421423537703 -0.137703680642559 0.2788 0.5831 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 C13 compound treatment -1.609 -1.59 -3.73 -0.5 -0.489 -1.34 -0.269 -0.24884214235377 -0.512647825076195 -3.2284 -0.8067 1016235 ACon1_000055 O=c1cc(oc2ccccc12)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 C14 compound treatment 0.222 0.244 0.57 0.0 0.0105 0.03 0.441 0.46115785764623 0.95004636474733 0.8962 0.8074 3553953 ACon1_000056 CC12CC3(CC2C1CC34)CC(O)C5C(CO)(CO)CC(=O)CC45C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 C15 mock treatment 0.0 0.0217 0.05 0.087 0.0975 0.27 0.259 0.27915785764623 0.575102220313694 0.5162 0.8109 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 C16 mock treatment 0.043 0.0647 0.15 -0.12 -0.109 -0.3 0.241 0.26115785764623 0.538019832402675 0.2248 0.3541 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 C17 compound treatment -0.24 -0.218 -0.51 0.042 0.0525 0.14 -0.192 -0.17184214235377 -0.354017610123503 -0.4176 -0.6522 1134 ACon1_000057 CN1C[C@H](CO)C=C2[C@H]1Cc3c[nH]c4cccc2c34 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 C18 compound treatment -0.115 -0.0933 -0.22 0.13 0.141 0.39 0.08 0.10015785764623 0.206338473865228 0.2153 0.4396 3557809 ACon1_000058 COc1cc(/C=C/CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 C19 compound treatment -1.226 -1.2 -2.83 -0.174 -0.163 -0.45 -0.483 -0.46284214235377 -0.953516214684975 -2.4456 -0.809 3559685 ACon1_000059 COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)CCc2ccc(O)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 C20 compound treatment 0.0 0.0217 0.05 0.08 0.0905 0.25 0.179 0.19915785764623 0.410291607375832 0.4099 0.8496 3559829 ACon1_000060 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C(=O)O)C(C)(C)C5CC[C@]43C)C2C1)C(=O)O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 C21 compound treatment -0.304 -0.282 -0.66 -0.148 -0.137 -0.38 0.0 0.0201578576462297 0.0415278609273661 -0.5776 -0.7548 297849 ACon1_000061 COc1ccc2c(c1)[nH]c3c(C)nccc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 C22 compound treatment -0.087 -0.0653 -0.15 0.19 0.201 0.55 0.129 0.14915785764623 0.307284974289669 0.4068 0.6264 3559835 ACon1_000062 COc1cc2ccc(=O)oc2c(CC=C(C)C)c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 C23 compound treatment 1.12 1.14 2.54 0.783 0.794 2.18 1.324 1.34415785764623 2.39833718998183 4.1099 0.9981 3559675 ACon1_000063 Oc1ccc(cc1)[C@@H]2Oc3cc(O)cc(O)c3C(=O)[C@@H]2[C@H]4[C@@H](Oc5cc(O)cc(O)c5C4=O)c6ccc(O)cc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 C24 compound treatment -0.759 -0.737 -1.73 -0.5 -0.489 -1.34 -0.756 -0.73584214235377 -1.51593243133543 -2.6532 -0.9946 3557563 ACon1_000064 CC(=CC(O)C/C(=C/COc1ccc2ccc(=O)oc2c1)/C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 D01 compound treatment -0.121 -0.0993 -0.23 -0.345 -0.334 -0.92 0.148 0.16815785764623 0.346427494862411 -0.4655 -0.4611 4614 ACon1_000065 CCCCCCC/C=C\[C@H](O)C#CC#C[C@@H](O)C=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 D02 compound treatment -1.08 -1.06 -2.49 -0.667 -0.656 -1.8 -0.75 -0.72984214235377 -1.50357163536509 -3.3469 -0.9779 3559481 ACon1_000066 C/C/1=C\[C@H]2OC(=O)C(=C)C2[C@@H](C\C(=C\CC1)\C)OC(=O)\C(=C\CO)\CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 D03 compound treatment 0.0 0.0217 0.05 0.208 0.219 0.6 -0.108 -0.0878421423537703 -0.180966466538748 0.2716 0.4317 3558310 ACon1_000067 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)C(=O)O)C(C)(C)C5CC[C@]43C)C2C1)C(=O)O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 D04 compound treatment -0.7 -0.678 -1.6 -0.522 -0.511 -1.41 1.2 1.22015785764623 2.2942632588217 -0.4081 -0.1305 3559638 ACon1_000068 CC(=CCc1c(O)cc2OC(CC(=O)c2c1O)c3ccc(O)cc3)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 D05 compound treatment 0.136 0.158 0.37 0.043 0.0535 0.15 -0.067 -0.0468421423537703 -0.0965010274080934 0.2434 0.5928 3555862 ACon1_000069 OC(=O)CCCCCCC/C=C/C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 D06 compound treatment -0.167 -0.145 -0.34 0.042 0.0525 0.14 -0.033 -0.0128421423537703 -0.026456516909502 -0.1293 -0.3476 3559157 ACon1_000070 COc1c(CO)c(O)cc2C(=O)c3ccccc3C(=O)c12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 D07 compound treatment 0.12 0.142 0.33 -0.138 -0.127 -0.35 -0.069 -0.0488421423537703 -0.10062129273154 -0.0679 -0.1375 3557565 ACon1_000071 CC(=CCC/C(=C/COc1ccc2ccc(=O)oc2c1)/C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 D08 compound treatment 0.129 0.151 0.35 -0.167 -0.156 -0.43 0.194 0.21415785764623 0.441193597301681 0.2111 0.2971 3554888 ACon1_000072 COc1cc(ccc1O)c2oc3cc(O)c(OC)c(O)c3c(=O)c2O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O[C@@H]6OCC(O)(CO)[C@H]6O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 D09 compound treatment -0.083 -0.0613 -0.14 -0.04 -0.0295 -0.08 -0.133 -0.11284214235377 -0.232469783081829 -0.2643 -0.9261 3558155 ACon1_000073 C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(oc3c2)c5ccc(O)cc5)[C@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 D10 compound treatment 0.259 0.281 0.66 0.48 0.491 1.35 0.633 0.65315785764623 1.3455918357982 1.9363 0.9606 3614338 ACon1_000074 CC(C)C(NC(=O)c1ccc(O)cc1)C(=O)N2CCCC2C(=O)Nc3c(O)cccc3C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 D11 mock treatment 0.111 0.133 0.31 0.067 0.0775 0.21 -0.067 -0.0468421423537703 -0.0965010274080934 0.2475 0.6346 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 D12 mock treatment 0.207 0.229 0.54 0.065 0.0755 0.21 -0.035 -0.0148421423537703 -0.0305767822329486 0.4127 0.7149 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 D13 compound treatment 0.333 0.355 0.83 -0.077 -0.0665 -0.18 -0.111 -0.0908421423537703 -0.187146864523917 0.2682 0.3068 1251 ACon1_000075 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(oc4cc(O)cc(O)c4c3=O)c5ccc(O)c(O)c5)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 D14 compound treatment 0.24 0.262 0.62 0.292 0.303 0.83 0.414 0.43415785764623 0.894422782880802 1.3517 0.9885 3554269 ACon1_000076 CCCCCC(O)CC(O)CC(=O)OC(CC(O)CCCCC)CC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 D15 mock treatment -0.147 -0.125 -0.29 -0.185 -0.174 -0.48 -0.133 -0.11284214235377 -0.232469783081829 -0.5812 -0.9545 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 D16 mock treatment -0.077 -0.0553 -0.13 0.083 0.0935 0.26 0.103 0.12315785764623 0.253721525084863 0.2197 0.5723 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 D17 compound treatment -0.435 -0.413 -0.97 -0.435 -0.424 -1.17 -0.121 -0.10084214235377 -0.20774819114115 -1.3547 -0.8839 3559890 ACon1_000077 COc1c(O)cc2occ(c3ccccc3O)c(=O)c2c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 D18 compound treatment 0.083 0.105 0.25 0.083 0.0935 0.26 -0.075 -0.0548421423537703 -0.11298208870188 0.2253 0.6034 3557697 ACon1_000078 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)C(=O)O)[C@@](C)(CO)C5CC[C@]43C)C2C1)C(=O)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 D19 compound treatment -0.172 -0.15 -0.35 0.048 0.0585 0.16 -0.069 -0.0488421423537703 -0.10062129273154 -0.1694 -0.4221 3557614 ACon1_000079 COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 D20 compound treatment -0.269 -0.247 -0.58 -0.217 -0.206 -0.57 -0.176 -0.15584214235377 -0.32105548753593 -0.8488 -0.9715 3554651 ACon1_000080 COC(=O)C(=C)[C@H]1[C@H](O)C2C(=C)C(=O)OC[C@]2(C[C@@H]1OC(=O)C(=C)CO)C=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 D21 compound treatment -0.051 -0.0293 -0.07 -0.036 -0.0255 -0.07 -0.226 -0.20584214235377 -0.424062120622094 -0.3251 -0.7468 3558580 ACon1_000081 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C2C1)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 D22 compound treatment -0.533 -0.511 -1.2 -0.269 -0.258 -0.71 -0.462 -0.44184214235377 -0.910253428788787 -1.6301 -0.9777 3557892 ACon1_000082 CC(C)CC(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)C)[C@H]3C[C@H](OC(=O)C)[C@](O)(COC(=O)C)[C@H]31 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 D23 compound treatment -0.167 -0.145 -0.34 -0.231 -0.22 -0.61 -0.048 -0.0278421423537703 -0.0573585068353511 -0.5803 -0.8314 3559584 ACon1_000083 CC1(C)[C@H](O)CC[C@@]2(C)[C@@H]3CC[C@@](C)(CC3=CC[C@H]12)C(O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 D24 compound treatment 0.344 0.366 0.86 0.125 0.136 0.37 0.426 0.44615785764623 0.919144374821481 1.2423 0.9463 3554996 ACon1_000084 COC1CC(O[C@H]2CC[C@@]3(C)[C@H](CC[C@]4(CC[C@H](C5=CC(=O)OC5)[C@@]6(C)CCC34)C6=O)C2)OC(C)C1OC7OC(COC8OC(CO)C(O)C(O)C8O)C(O)C(O)C7O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 E01 mock treatment -0.102 -0.0803 -0.19 -0.208 -0.197 -0.54 -0.171 -0.15084214235377 -0.310754824227314 -0.6018 -0.9213 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 E02 mock treatment 0.24 0.262 0.62 0.174 0.185 0.51 -0.029 -0.0088421423537703 -0.0182159862626089 0.6376 0.7993 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 E03 compound treatment -0.083 -0.0613 -0.14 -0.125 -0.114 -0.31 -0.086 -0.0658421423537703 -0.135643547980836 -0.3432 -0.9234 451 ACon1_000085 Cn1cnc2n(C)c(=O)n(C)c(=O)c12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 E04 compound treatment 0.24 0.262 0.62 0.043 0.0535 0.15 0.258 0.27815785764623 0.573042087651971 0.7712 0.9033 687 ACon1_000086 CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)c6cc(OC)c(OC)c(OC)c6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 E05 compound treatment 0.24 0.262 0.62 0.0 0.0105 0.03 -0.083 -0.0628421423537703 -0.129463149995666 0.2974 0.4723 1225 ACon1_000087 Oc1cc(O)c2c(=O)cc(oc2c1)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 E06 compound treatment -0.05 -0.0283 -0.07 0.05 0.0605 0.17 0.154 0.17415785764623 0.35878829083275 0.2647 0.66 3557593 ACon1_000088 C/C(=C/CO)/CC[C@@H]1[C@@](C)(O)CCC2C(C)(C)CCC[C@@]12C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 E07 compound treatment -0.7 -0.678 -1.6 -0.526 -0.515 -1.42 -0.448 -0.42784214235377 -0.881411571524661 -2.2479 -0.9737 3559517 ACon1_000089 C[C@@H]1CC[C@]2(C)[C@H](CCC=C2C)[C@]1(CCc3ccoc3)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 E08 compound treatment -0.267 -0.245 -0.58 -0.524 -0.513 -1.41 -0.5 -0.47984214235377 -0.988538469934271 -1.7185 -0.9459 3557755 ACon1_000090 COc1cc(CCCO)cc2C(CO)C(Oc21)c3ccc(O[C@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@@H]4O)c(OC)c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 E09 mock treatment 0.13 0.152 0.36 0.1 0.111 0.3 0.067 0.0871578576462297 0.179556749262825 0.485 0.9666 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 E10 mock treatment -0.13 -0.108 -0.25 -0.3 -0.289 -0.8 -0.267 -0.24684214235377 -0.508527559752748 -0.8999 -0.9204 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 E11 compound treatment 0.115 0.137 0.32 -0.143 -0.132 -0.36 0.121 0.14115785764623 0.290803912995882 0.1434 0.2533 3559616 ACon1_000091 CC(=C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 E12 compound treatment 0.05 0.0717 0.17 0.043 0.0535 0.15 0.429 0.44915785764623 0.925324772806651 0.7165 0.7526 3557829 ACon1_000092 CC(C)(O)[C@@H]1CC[C@@]2(C)C[C@@H](O)CC(=C)C2C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 E13 compound treatment -0.229 -0.207 -0.49 0.167 0.178 0.49 -0.132 -0.11184214235377 -0.230409650420106 -0.133 -0.1828 1052342 ACon1_000093 Oc1ccc2c(=O)cc(oc2c1)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 E14 compound treatment -0.038 -0.0163 -0.04 0.0 0.0105 0.03 0.059 0.0791578576462297 0.163075687969039 0.0887 0.5215 3555904 ACon1_000094 OC[C@H]1O[C@@H](Oc2cc(O)cc3OC(O)(Cc4ccc(O)cc4)C(=O)c32)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 E15 compound treatment 0.04 0.0617 0.15 -0.04 -0.0295 -0.08 0.317 0.33715785764623 0.694589914693644 0.438 0.6133 3554527 ACon1_000095 COC(=O)[C@@]1(O)C=CC[C@@H]2[C@@]3(C)C[C@H](OC(=O)[C@H]3CC[C@]21C)c4ccoc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 E16 compound treatment 0.04 0.0617 0.15 -0.174 -0.163 -0.45 0.286 0.30615785764623 0.630725802180222 0.1886 0.2394 3558041 ACon1_000096 O[C@H]1CO[C@@H](OC[C@H]2O[C@@H](OC/C=C/c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 E17 mock treatment -0.04 -0.0183 -0.04 0.05 0.0605 0.17 -0.133 -0.11284214235377 -0.232469783081829 -0.0631 -0.2182 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 E18 mock treatment 0.15 0.172 0.4 0.053 0.0635 0.17 -0.107 -0.0868421423537703 -0.178906333877024 0.2307 0.4857 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 E19 compound treatment 0.0 0.0217 0.05 -0.227 -0.216 -0.59 0.0 0.0201578576462297 0.0415278609273661 -0.29 -0.4846 976 ACon1_000097 CNC(=O)Oc1ccc2N(C)[C@H]3N(C)CC[C@@]3(C)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 E20 compound treatment 0.08 0.102 0.24 -0.182 -0.171 -0.47 -0.31 -0.28984214235377 -0.597113264206849 -0.4787 -0.6004 3554687 ACon1_000098 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]3[C@@H]1C=CC43OC(=O)C(=C4)[C@H](C)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 E21 compound treatment 0.476 0.498 1.17 0.182 0.193 0.53 -0.069 -0.0488421423537703 -0.10062129273154 0.9233 0.7165 3553328 ACon1_000099 CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@@]1(C[C@@]2(C)O)C[C@@H](O)[C@@]4(O)[C@@H](C[C@H](O)C4(C)C)[C@]3(C)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 E22 compound treatment 0.043 0.0647 0.15 0.158 0.169 0.46 -0.125 -0.10484214235377 -0.215988721788043 0.2305 0.4323 3559845 ACon1_000100 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)C(=O)O)C(C)(C)C5CC[C@]43C)C2C1)C(=O)O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 E23 compound treatment -0.042 -0.0203 -0.05 0.19 0.201 0.55 0.133 0.15315785764623 0.315525504936562 0.4727 0.7423 1013994 ACon1_000101 Oc1ccc(O)c2C(=O)c3ccccc3C(=O)c12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 E24 compound treatment 0.182 0.204 0.48 0.033 0.0435 0.12 0.152 0.17215785764623 0.354668025509304 0.5504 0.9054 3554732 ACon1_000102 COC(=O)c1cccc2nc3c(cccc3nc12)C(C)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 F01 mock treatment 0.022 0.0437 0.1 -0.021 -0.0105 -0.03 -0.179 -0.15884214235377 -0.3272358855211 -0.1462 -0.4249 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 F02 mock treatment 0.12 0.142 0.33 -0.143 -0.132 -0.36 0.0 0.0201578576462297 0.0415278609273661 0.0062 0.0126 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 F03 compound treatment -0.043 -0.0213 -0.05 0.0 0.0105 0.03 -0.036 -0.0158421423537703 -0.0326369148946718 -0.0311 -0.4675 3557765 ACon1_000103 C[C@@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)c4cc(O)c(O)c(O)c4)[C@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 F04 compound treatment -0.148 -0.126 -0.3 -0.32 -0.309 -0.85 -0.138 -0.11784214235377 -0.242770446390446 -0.8027 -0.8604 3559590 ACon1_000104 CC1=CC(=O)C2=C(C)CCC3[C@H](OC(=O)C3=C)[C@@H]12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 F05 compound treatment 0.0 0.0217 0.05 0.0 0.0105 0.03 -0.038 -0.0178421423537703 -0.0367571802181184 0.0249 0.3602 3557685 ACon1_000105 CC1(C)CC[C@@]2([C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)C5CC[C@]43C)C2C1)C(=O)O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 F06 compound treatment 0.036 0.0577 0.14 0.0 0.0105 0.03 0.036 0.0561578576462297 0.115692636749404 0.1618 0.896 3554203 ACon1_000106 CCc1c(O)cc(OC)c2C(=O)C[C@@H](C)Oc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 F07 compound treatment -0.091 -0.0693 -0.16 0.25 0.261 0.72 0.033 0.0531578576462297 0.109512238764234 0.3824 0.5151 3558903 ACon1_000107 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(CO)C5CC[C@]43C)C2[C@@H]1O)C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 F08 compound treatment -0.083 -0.0613 -0.14 -0.091 -0.0805 -0.22 -0.321 -0.30084214235377 -0.619774723485805 -0.5688 -0.8443 3557773 ACon1_000108 COc1cc(/C=C/CO)cc(OC)c1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 F09 mock treatment 0.0 0.0217 0.05 0.048 0.0585 0.16 0.063 0.0831578576462297 0.171316218615932 0.2212 0.9199 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 F10 mock treatment 0.136 0.158 0.37 -0.048 -0.0375 -0.1 -0.029 -0.0088421423537703 -0.0182159862626089 0.1442 0.3742 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 F11 compound treatment 0.091 0.113 0.27 1.619 1.63 3.46 -0.086 -0.0658421423537703 -0.135643547980836 2.0724 0.5967 3559308 ACon1_000109 C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](OC(=O)C)[C@@H](O)[C@H]4O)c(oc3c2)c5ccc(O)cc5)[C@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 F12 compound treatment 0.462 0.484 1.14 0.238 0.249 0.68 0.421 0.44115785764623 0.908843711512865 1.5759 0.9798 1216977 ACon1_000110 CC1(C)Oc2ccc3ccc(=O)oc3c2CC1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 F13 compound treatment -1.522 -1.5 -3.53 -0.545 -0.534 -1.47 -0.538 -0.51784214235377 -1.06682351107976 -3.5016 -0.8822 3559144 ACon1_000111 CC1CCC2(CCC3(C)C(=CCC4C5(C)C[C@@H](O)[C@@H](O)C(C)(CO)C5CCC43C)C2C1(C)O)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 F14 compound treatment -0.125 -0.103 -0.24 -0.043 -0.0325 -0.09 -0.31 -0.28984214235377 -0.597113264206849 -0.5366 -0.8245 3552034 ACon1_000112 C/C=C(\C)/C(=O)OC(\C=C\C(O)C(C)O)C1OC(=O)C=C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 F15 compound treatment -0.25 -0.228 -0.54 -0.227 -0.216 -0.59 0.0 0.0201578576462297 0.0415278609273661 -0.6295 -0.7845 3552812 ACon1_000113 C[C@@H]1OC(O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO)[C@H]2OC(=O)/C=C/c4ccc(O)c(O)c4)[C@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 F16 compound treatment 0.038 0.0597 0.14 -0.292 -0.281 -0.77 0.258 0.27815785764623 0.573042087651971 -0.0346 -0.0356 3557622 ACon1_000114 COc1ccc(CCC(=O)O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 F17 mock treatment -0.12 -0.0983 -0.23 0.0 0.0105 0.03 0.192 0.21215785764623 0.437073331978235 0.1355 0.2735 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 F18 mock treatment 0.077 0.0987 0.23 0.095 0.106 0.29 0.0 0.0201578576462297 0.0415278609273661 0.3254 0.8706 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 F19 compound treatment -0.095 -0.0733 -0.17 -0.1 -0.0895 -0.25 -0.12 -0.0998421423537703 -0.205688058479427 -0.3603 -0.9898 3552693 ACon1_000115 C[C@@H]1CC[C@@]2(CC[C@]3(C)C4=CCC5C(C)(C)[C@H](CC[C@]5(C)C4CC[C@@]3(C)[C@@H]2[C@H]1C)O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)C(=O)O)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 F20 compound treatment -0.227 -0.205 -0.48 -0.28 -0.269 -0.74 -0.417 -0.39684214235377 -0.817547459011239 -1.1784 -0.9786 3554774 ACon1_000116 COc1c(OC/C=C(\C)/CC2OC(=O)C(=C2)C)ccc3ccc(=O)oc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 F21 compound treatment -0.083 -0.0613 -0.14 0.238 0.249 0.68 -0.2 -0.17984214235377 -0.370498671417289 0.0971 0.1228 3559078 ACon1_000117 CC1OC(OC2C(O)C(OC3CCC4(C)C(CCC5(C)C4CC=C6C7CC(C)(C)CCC7(CCC65C)C(=O)OC8OC(CO)C(O)C(O)C8O)C3(C)C)OC(C2O)C(=O)O)C(OC9OC(CO)C(O)C(O)C9O)C(O)C1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 F22 compound treatment -0.182 -0.16 -0.38 -0.286 -0.275 -0.76 -0.091 -0.0708421423537703 -0.145944211289452 -0.739 -0.8612 3557936 ACon1_000118 Oc1ccc(cc1)c2cc(=O)c3c(O)cc(O)c(c4c(oc5cc(O)cc(O)c5c4=O)c6ccc(O)cc6)c3o2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 F23 compound treatment -0.185 -0.163 -0.38 -0.048 -0.0375 -0.1 -0.275 -0.25484214235377 -0.525008621046535 -0.5844 -0.8872 3553532 ACon1_000119 CC(C)C(=O)OC1c2c(C)coc2C(=O)C3[C@@H](O)CC[C@H](C)[C@@]13C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 F24 compound treatment -0.292 -0.27 -0.64 -0.381 -0.37 -1.02 -0.364 -0.34384214235377 -0.708360427939906 -1.3638 -0.9786 3614339 ACon1_000120 O[C@@H]1C[C@](O)(C[C@@H](O)[C@@H]1OC(=O)/C=C/c2ccc(O)c(O)c2)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 G01 compound treatment 0.571 0.593 1.39 0.043 0.0535 0.15 0.071 0.0911578576462297 0.187797279909719 0.9983 0.7058 3559490 ACon1_000121 CC1(C)CCC[C@@]2(C)[C@H](CC/C(=C/CO)/CO)C(=CCC12)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 G02 compound treatment -0.054 -0.0323 -0.08 -0.167 -0.156 -0.43 0.314 0.33415785764623 0.688409516708474 0.1053 0.1292 3060043 ACon1_000122 C[C@@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]2CCC1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 G03 mock treatment 0.083 0.105 0.25 -0.045 -0.0345 -0.09 -0.133 -0.11284214235377 -0.232469783081829 -0.0467 -0.1329 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 G04 mock treatment -0.04 -0.0183 -0.04 0.25 0.261 0.72 0.063 0.0831578576462297 0.171316218615932 0.4873 0.6609 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 G05 compound treatment 0.28 0.302 0.71 0.524 0.535 1.47 -0.065 -0.0448421423537703 -0.0923807620846468 1.2044 0.7371 3559421 ACon1_000123 C[C@H](C[C@@H]1CC=CC(=O)O1)OC(=O)CCc2ccc(O)c(O)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 G06 compound treatment -0.136 -0.114 -0.27 0.85 0.861 2.36 -0.08 -0.0598421423537703 -0.123282752010496 1.1387 0.4778 3559357 ACon1_000124 COc1cc(OC)c(C(=O)/C=C/c2ccccc2)c(O)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 G07 compound treatment -0.257 -0.235 -0.55 -0.043 -0.0325 -0.09 -0.074 -0.0538421423537703 -0.110921956040156 -0.4352 -0.7613 3559500 ACon1_000125 C[C@@]1(CCC2C(=C1)CCC3[C@@](C)(CCCC23C)C(=O)O)C=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 G08 compound treatment -0.708 -0.686 -1.61 -0.6 -0.589 -1.62 -0.69 -0.66984214235377 -1.37996367566169 -2.664 -0.9974 3553967 ACon1_000126 CC1CC(=O)c2c(O)c3c(O)cc(O)c(c4c(O)cc(O)c5c(O)c6C(=O)CC(C)Oc6cc45)c3cc2O1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 G09 compound treatment -0.111 -0.0893 -0.21 -0.04 -0.0295 -0.08 -0.297 -0.27684214235377 -0.570331539604446 -0.4974 -0.8111 3559571 ACon1_000127 COC(=O)/C=C(/CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)CCC[C@@]12C)\COC(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 G10 compound treatment -0.346 -0.324 -0.76 -0.24 -0.229 -0.63 -0.226 -0.20584214235377 -0.424062120622094 -1.0494 -0.9745 3557671 ACon1_000128 OCCC(=O)c1ccc(O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 G11 compound treatment -0.741 -0.719 -1.69 -0.435 -0.424 -1.17 -0.722 -0.70184214235377 -1.44588792083684 -2.4852 -0.989 3559625 ACon1_000129 COC(=O)C1(C)CCCC(=C)C1CC/C(=C/CCc2ccoc2)/C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 G12 compound treatment -0.161 -0.139 -0.33 0.208 0.219 0.6 0.149 0.16915785764623 0.348487627524134 0.3586 0.4671 3554892 ACon1_000130 COc1cc(ccc1O)c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H](O)[C@H]4O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 G13 compound treatment 0.667 0.689 1.62 -0.08 -0.0695 -0.19 0.255 0.27515785764623 0.566861689666801 1.1524 0.6673 3552088 ACon1_000131 C/C=C/C=C/C(=O)NCCc1ccccc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 G14 compound treatment -0.37 -0.348 -0.82 -0.261 -0.25 -0.69 0.0 0.0201578576462297 0.0415278609273661 -0.8465 -0.7904 3554659 ACon1_000132 COC(=O)C1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(=C1c3ccc(O)cc3)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 G15 compound treatment -0.16 -0.138 -0.33 -0.174 -0.163 -0.45 0.139 0.15915785764623 0.327886300906901 -0.2579 -0.4003 3559582 ACon1_000133 CC1=CC[C@H](O)[C@@]2(C)C[C@@H](O)[C@@H]3[C@@H](OC(=O)C3=C)[C@H]12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 G16 compound treatment 0.0 0.0217 0.05 0.043 0.0535 0.15 0.12 0.14015785764623 0.288743780334159 0.2811 0.8568 3552120 ACon1_000134 C[C@@]1(C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12)OC(=O)/C=C/c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 G17 compound treatment 0.174 0.196 0.46 0.182 0.193 0.53 0.517 0.53715785764623 1.1066164470383 1.2101 0.9237 926 ACon1_000135 Oc1cccc2C(=O)c3cccc(O)c3C(=O)c12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 G18 compound treatment 0.56 0.582 1.37 0.316 0.327 0.9 0.107 0.12715785764623 0.261962055731756 1.4593 0.8806 3559321 ACon1_000136 CC(=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]3CC[C@]4(C)C3[C@H](O)CC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C(C)(C)C6CC[C@]54C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 G19 mock treatment -0.235 -0.213 -0.5 -0.136 -0.125 -0.34 -0.033 -0.0128421423537703 -0.026456516909502 -0.5041 -0.8271 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 G20 mock treatment -0.708 -0.686 -1.61 -0.13 -0.119 -0.33 -0.169 -0.14884214235377 -0.306634558903867 -1.2987 -0.7749 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 G21 compound treatment -0.321 -0.299 -0.7 -0.24 -0.229 -0.63 -0.157 -0.13684214235377 -0.281912966963188 -0.9333 -0.9463 3559673 ACon1_000137 CC(=O)OCC1=C[C@@H](O)[C@@H]2C=CO[C@@H](OC3OC(CO)C(O)C(O)C3O)[C@@H]21 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 G22 compound treatment -0.069 -0.0473 -0.11 -0.12 -0.109 -0.3 -0.129 -0.10884214235377 -0.224229252434936 -0.3674 -0.9389 3557624 ACon1_000138 COc1ccc(/C=C/C(=O)O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 G23 compound treatment -0.76 -0.738 -1.74 -0.167 -0.156 -0.43 -0.4 -0.37984214235377 -0.782525203761944 -1.7028 -0.8719 895 ACon1_000139 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc3cc(O)c4C(=O)C[C@H](Oc4c3)c5ccc(O)cc5)[C@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 G24 compound treatment 0.2 0.222 0.52 0.043 0.0535 0.15 0.0 0.0201578576462297 0.0415278609273661 0.41 0.7545 3551965 ACon1_000140 C/C(=C\CC[C@](C)(O)C=C)/C(=O)O[C@@H]1[C@@H]2O[C@]2(C)[C@H]3[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)OC=C[C@@]13O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 H01 compound treatment -0.061 -0.0393 -0.09 -0.079 -0.0685 -0.19 0.032 0.0521578576462297 0.107452106102511 -0.1 -0.4245 3559838 ACon1_000141 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C6[C@@H]7CC(C)(C)CC[C@@]7(CC[C@]65C)C(=O)O[C@@H]8O[C@H](CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@@H](O)[C@H](O)[C@H]8O)[C@]3(C)CO)[C@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 H02 compound treatment -0.038 -0.0163 -0.04 0.077 0.0875 0.24 -0.029 -0.0088421423537703 -0.0182159862626089 0.1062 0.4346 3559607 ACon1_000142 COC1=CC(=O)O[C@@H](CCc2ccccc2)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 H03 mock treatment 0.04 0.0617 0.15 0.2 0.211 0.58 -0.071 -0.0508421423537703 -0.104741558054986 0.3573 0.59 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 H04 mock treatment -0.043 -0.0213 -0.05 0.333 0.344 0.94 0.103 0.12315785764623 0.253721525084863 0.6625 0.6769 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 H05 compound treatment -0.174 -0.152 -0.36 -0.273 -0.262 -0.72 -0.063 -0.0428421423537703 -0.0882604967612002 -0.6742 -0.8323 1322 ACon1_000143 COc1cc2ccc(=O)oc2cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 H06 compound treatment 0.16 0.182 0.43 0.391 0.402 1.1 0.265 0.28515785764623 0.587463016284034 1.2229 0.9257 3559370 ACon1_000144 COc1cc2oc(=O)ccc2cc1CC(O)C(C)(C)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 H07 compound treatment -1.071 -1.05 -2.47 -0.864 -0.853 -2.35 -0.585 -0.56484214235377 -1.16364974618075 -3.451 -0.9591 3558770 ACon1_000145 Oc1cc(cc(O)c1O)C(=O)OC[C@H]2O[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](OC(=O)c4cc(O)c(O)c(O)c4)[C@@H](OC(=O)c5cc(O)c(O)c(O)c5)[C@@H]2OC(=O)c6cc(O)c(O)c(O)c6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 H08 compound treatment 0.16 0.182 0.43 0.08 0.0905 0.25 -0.036 -0.0158421423537703 -0.0326369148946718 0.3715 0.7497 3557705 ACon1_000146 O=C(/C=C/CCc1ccc2OCOc2c1)N3CCCCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 H09 compound treatment 0.071 0.0927 0.22 -0.109 -0.0985 -0.27 -0.2 -0.17984214235377 -0.370498671417289 -0.2443 -0.4809 3553890 ACon1_000147 CC1(O)CC(=O)c2c(C1)ccc3C(=O)c4c(O)cccc4C(=O)c32 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 H10 compound treatment 0.333 0.355 0.83 -0.04 -0.0295 -0.08 0.103 0.12315785764623 0.253721525084863 0.5814 0.6639 3554182 ACon1_000148 CCC(O)CC1CCC(O1)C(C)C(=O)OC(C)CC2CCC(O2)C(C)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 H11 compound treatment -0.219 -0.197 -0.46 -0.037 -0.0265 -0.07 0.108 0.12815785764623 0.26402218839348 -0.1576 -0.2923 3557869 ACon1_000149 C[C@@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)c4ccc(O)cc4)[C@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 H12 compound treatment -0.211 -0.189 -0.45 0.034 0.0445 0.12 -0.11 -0.0898421423537703 -0.185086731862194 -0.2934 -0.5895 3555354 ACon1_000150 COc1oc2cccc(C)c2c(=O)c1C(C)(C)C=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 H13 compound treatment -0.794 -0.772 -1.82 -0.269 -0.258 -0.71 -0.316 -0.29584214235377 -0.609474060177189 -1.8109 -0.8861 3553324 ACon1_000151 CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](COC(=O)C2(O)C=CCCC2=O)O[C@H]1Oc3ccccc3COC(=O)C4(O)C=CCCC4=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 H14 compound treatment -0.308 -0.286 -0.67 -0.32 -0.309 -0.85 -0.143 -0.12284214235377 -0.253071109699062 -1.0259 -0.921 3557583 ACon1_000152 CC1CCC2=C(CCCC2(C)C(=O)O)C1(C)CCc3ccoc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 H15 compound treatment 0.269 0.291 0.68 -0.042 -0.0315 -0.09 0.303 0.32315785764623 0.665748057429518 0.7292 0.761 3558739 ACon1_000153 COc1cc(OC)c2ccc(=O)oc2c1CC(O)C(C)(C)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 H16 compound treatment 0.042 0.0637 0.15 0.0 0.0105 0.03 -0.03 -0.0098421423537703 -0.0202761189243322 0.0915 0.5945 3557708 ACon1_000154 C[C@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)C4[C@H](O)C[C@]5(C)[C@H](CC[C@]5(O)C4CC[C@]3(O)C2)C6=CC(=O)OC6)[C@@H](O)[C@@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 H17 compound treatment -0.04 -0.0183 -0.04 0.095 0.106 0.29 -0.067 -0.0468421423537703 -0.0965010274080934 0.0868 0.2812 3557703 ACon1_000155 O=C(/C=C/C=C/c1ccc2OCOc2c1)N3CCCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 H18 compound treatment -0.13 -0.108 -0.25 0.0 0.0105 0.03 -0.15 -0.12984214235377 -0.267492038331125 -0.2849 -0.7686 3557644 ACon1_000156 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]3[C@H](O)[C@H](O[C@@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC[C@@]78OC[C@@]9(CCC(C)(C)CC98)[C@H](O)C[C@]76C)C4(C)C)[C@@H]3O[C@@H]%10O[C@H](CO)[C@@H](O[C@@H]%11OC[C@@H](O)[C@H](O)[C@H]%11O)[C@H](O)[C@H]%10O)C(=O)O)[C@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 H19 mock treatment -1.393 -1.37 -3.23 -1.087 -1.08 -2.96 -1.053 -1.03284214235377 -2.12779183186724 -4.7987 -0.9861 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 H20 mock treatment -0.067 -0.0453 -0.11 0.182 0.193 0.53 -0.243 -0.22284214235377 -0.45908437587139 -0.0212 -0.0299 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 H21 compound treatment -0.194 -0.172 -0.41 -0.187 -0.176 -0.48 0.207 0.22715785764623 0.467975321904084 -0.2438 -0.31 3559541 ACon1_000157 C[C@]12C[C@H]3OC(=O)C(=C)[C@H]3C[C@H]2C(=C)[C@H](O)C[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 H22 compound treatment -0.067 -0.0453 -0.11 -0.273 -0.262 -0.72 -0.219 -0.19884214235377 -0.409641191990031 -0.7145 -0.8544 3557933 ACon1_000158 C/C=C(/C)\C(=O)OC1C(OC(=O)C)c2c(OC1(C)C)ccc3ccc(=O)oc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 H23 compound treatment -0.233 -0.211 -0.5 -0.308 -0.297 -0.82 -0.205 -0.18484214235377 -0.380799334725905 -0.9788 -0.9506 3555130 ACon1_000159 COc1ccc(cc1)c2cc(=O)c3c(O)c(OC)c(O)c(OC)c3o2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 H24 compound treatment -0.222 -0.2 -0.47 -0.077 -0.0665 -0.18 -0.047 -0.0268421423537703 -0.0552983741736279 -0.4095 -0.8053 3557750 ACon1_000160 O[C@@H]1C=C(C[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H]1O)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 I01 compound treatment -0.841 -0.819 -1.93 -0.92 -0.909 -2.5 -0.828 -0.80784214235377 -1.66426198297951 -3.5165 -0.9856 3559527 ACon1_000161 CC1=CC[C@@H]2[C@H]1[C@H]3OC(=O)C(=C)[C@@H]3[C@@H](CC2=C)OC(=O)/C(=C/CO)/CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 I02 compound treatment 0.083 0.105 0.25 -0.182 -0.171 -0.47 0.231 0.25115785764623 0.517418505785442 0.1689 0.2277 2120761 ACon1_000162 COc1cc(OC)c(C(=O)/C=C/c2ccc(OC)c(OC)c2)c(OC)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 I03 compound treatment -0.28 -0.258 -0.61 -0.533 -0.522 -1.44 -0.2 -0.17984214235377 -0.370498671417289 -1.3936 -0.8697 3559509 ACon1_000163 COC(=O)CCC(=O)OC[C@]1(C)CCC[C@@]2(C)C3CC[C@@]4(C)CC3(CCC12)C=C4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 I04 compound treatment -0.346 -0.324 -0.76 -0.136 -0.125 -0.34 -0.231 -0.21084214235377 -0.43436278393071 -0.8903 -0.9439 3557562 ACon1_000164 C/C(=C\COc1ccc2ccc(=O)oc2c1)/CC3OC(=O)C(=C3)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 I05 mock treatment 0.0 0.0217 0.05 0.0 0.0105 0.03 0.125 0.14515785764623 0.299044443642775 0.2188 0.718 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 I06 mock treatment 0.087 0.109 0.26 0.158 0.169 0.46 -0.179 -0.15884214235377 -0.3272358855211 0.226 0.3634 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 I07 compound treatment 0.048 0.0697 0.16 -0.217 -0.206 -0.57 0.233 0.25315785764623 0.521538771108889 0.0682 0.0866 3552640 ACon1_000165 C[C@@H]1C[C@@H]2OC(=O)C(=C)[C@H]2C[C@@]3(C)[C@H]1CCC3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 I08 compound treatment -0.036 -0.0143 -0.03 -0.182 -0.171 -0.47 -0.419 -0.39884214235377 -0.821667724334686 -0.7659 -0.8081 3557649 ACon1_000166 COc1c(O)c2c(=O)cc(oc2cc1O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c4ccc(O)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 I09 compound treatment 0.208 0.23 0.54 0.19 0.201 0.55 0.296 0.31615785764623 0.651327128797455 1.0061 0.9963 1036721 ACon1_000167 Oc1c(oc2ccccc2c1=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 I10 compound treatment 0.13 0.152 0.36 0.231 0.242 0.66 0.273 0.29315785764623 0.60394407757782 0.9379 0.9712 3555603 ACon1_000168 O[C@@H]1[C@@H](O)[C@H](Oc2cc(O)c3c(=O)c(coc3c2)c4ccc(O)cc4)O[C@@H]([C@H]1O)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 I11 compound treatment -0.536 -0.514 -1.21 -0.368 -0.357 -0.98 -0.848 -0.82784214235377 -1.70546463621397 -2.2503 -0.974 3553943 ACon1_000169 CC1=CCC[C@@H]2[C@@](C)(CCc3ccoc3)[C@@H](CC[C@]21C)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 I12 compound treatment -0.087 -0.0653 -0.15 -0.087 -0.0765 -0.21 -0.031 -0.0108421423537703 -0.0223362515860555 -0.2229 -0.8533 3554710 ACon1_000170 COC(=O)c1cc(O)cc(OC)c1Oc2cc(C)cc(O)c2C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 I13 compound treatment -0.526 -0.504 -1.19 -0.083 -0.0725 -0.2 -0.138 -0.11784214235377 -0.242770446390446 -0.9401 -0.766 3559593 ACon1_000171 COc1ccc(cc1)[C@@H]2CC(=O)c3c(O)cc(O)cc3O2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 I14 compound treatment 0.0 0.0217 0.05 -0.043 -0.0325 -0.09 -0.086 -0.0658421423537703 -0.135643547980836 -0.1004 -0.5901 3553879 ACon1_000172 CC1(C)O[C@H]2CC(=O)OC[C@]23C4CC[C@@]5(C)[C@@H](OC(=O)[C@H]6O[C@]65[C@]4(C)C(=O)C(=C13)O)c7ccoc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 I15 compound treatment -0.042 -0.0203 -0.05 -0.24 -0.229 -0.63 0.115 0.13515785764623 0.278443117025543 -0.2309 -0.3342 1032910 ACon1_000173 COc1ccc2OC(CC(=O)c2c1)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 I16 compound treatment -0.038 -0.0163 -0.04 -0.1 -0.0895 -0.25 -0.074 -0.0538421423537703 -0.110921956040156 -0.2282 -0.8376 1362 ACon1_000174 COc1c2occc2cc3ccc(=O)oc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 I17 compound treatment -0.12 -0.0983 -0.23 -0.069 -0.0585 -0.16 -0.16 -0.13984214235377 -0.288093364948358 -0.3926 -0.9745 1568908 ACon1_000175 COc1cccc2oc(cc(=O)c12)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 I18 compound treatment -0.714 -0.692 -1.63 -0.412 -0.401 -1.1 -0.32 -0.29984214235377 -0.617714590824082 -1.9338 -0.9379 1498810 ACon1_000176 CC(=CCOc1c2ccoc2cc3oc(=O)ccc13)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 I19 compound treatment 0.045 0.0667 0.16 0.0 0.0105 0.03 -0.143 -0.12284214235377 -0.253071109699062 -0.0389 -0.1299 1913676 ACon1_000177 COc1ccc(cc1)C(=O)/C=C/c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 I20 compound treatment 0.045 0.0667 0.16 -0.158 -0.147 -0.41 1.483 1.50315785764623 2.51784333567427 1.3103 0.5128 3559840 ACon1_000178 COc1cc2oc(=O)ccc2c(OC)c1CC(O)C(=C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 I21 mock treatment 0.043 0.0647 0.15 -0.05 -0.0395 -0.11 -0.077 -0.0568421423537703 -0.117102354025326 -0.0424 -0.1923 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 I22 mock treatment -0.045 -0.0233 -0.05 -0.038 -0.0275 -0.08 0.034 0.0541578576462297 0.111572371425957 -0.0108 -0.0746 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 I23 compound treatment 0.455 0.477 1.12 0.304 0.315 0.86 0.118 0.13815785764623 0.284623515010712 1.3107 0.9077 1539 ACon1_000179 C[C@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 I24 compound treatment 0.174 0.196 0.46 -0.074 -0.0635 -0.17 0.061 0.0811578576462297 0.167195953292486 0.2616 0.5033 3559836 ACon1_000180 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C6[C@@H]7CC(C)(C)CC[C@@]7(CC[C@]65C)C(=O)O[C@@H]8O[C@H](CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@@H](O)[C@H](O)[C@H]8O)[C@]3(C)CO)[C@H](O)[C@H](O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 J01 compound treatment -1.182 -1.16 -2.73 -0.136 -0.125 -0.34 -0.44 -0.41984214235377 -0.864930510230875 -2.2744 -0.7886 3557805 ACon1_000181 CC1=CC(CC2(C)OC2COc3c4occc4cc5ccc(=O)oc35)OC1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 J02 compound treatment -0.16 -0.138 -0.33 0.061 0.0715 0.2 -0.179 -0.15884214235377 -0.3272358855211 -0.2633 -0.5249 3559624 ACon1_000182 COc1ccc(cc1)C2CC(=O)Oc3cc(O)cc(O)c23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 J03 compound treatment -0.174 -0.152 -0.36 0.043 0.0535 0.15 -0.1 -0.0798421423537703 -0.164485405244961 -0.2169 -0.5154 3559225 ACon1_000183 CC(=O)OCC(=C)[C@@H]1Cc2cc(ccc2O1)C(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 J04 compound treatment 0.111 0.133 0.31 -0.087 -0.0765 -0.21 -0.296 -0.27584214235377 -0.568271406942723 -0.2692 -0.395 2060480 ACon1_000184 Oc1ccc(cc1)C2CC(=O)c3ccccc3O2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 J05 mock treatment 0.125 0.147 0.34 0.136 0.147 0.4 -0.036 -0.0158421423537703 -0.0326369148946718 0.4128 0.7771 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 J06 mock treatment 0.1 0.122 0.29 0.095 0.106 0.29 -0.04 -0.0198421423537703 -0.0408774455415649 0.3091 0.7548 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 J07 compound treatment -0.045 -0.0233 -0.05 -0.227 -0.216 -0.59 0.333 0.35315785764623 0.727552037281216 0.045 0.0478 3559346 ACon1_000185 C[C@H]1[C@H]2[C@H](CC3C4C[C@H](OC5OC(C)C(O)C(O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C5O)C7C[C@@H](O)CC[C@]7(C)C4CC[C@]23C)OC81OCC(C)CC8O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 J08 compound treatment 0.0 0.0217 0.05 -0.136 -0.125 -0.34 0.0 0.0201578576462297 0.0415278609273661 -0.1456 -0.415 3614341 ACon1_000186 COc1c2C(=O)OCc2c(C)c3OC4(C)CC5(O)OCC6(C)OC7(CCC(C)(C4Cc13)C65O7)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 J09 compound treatment -0.222 -0.2 -0.47 -0.261 -0.25 -0.69 -0.081 -0.0608421423537703 -0.125342884672219 -0.7418 -0.8795 3554184 ACon1_000187 CCC(O)CC1CCC(O1)C(C)C(=O)OC(C)CC2CCC(O2)C(C)C(=O)OC(C)CC3CCC(O3)C(C)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 J10 compound treatment -0.048 -0.0263 -0.06 -0.095 -0.0845 -0.23 0.082 0.10215785764623 0.210458739188675 -0.0483 -0.1511 3557772 ACon1_000188 COc1cc(OC)c2ccc(=O)oc2c1CC(O)C(C)(C)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 J11 compound treatment -0.136 -0.114 -0.27 -0.136 -0.125 -0.34 -0.026 -0.0058421423537703 -0.0120355882774391 -0.3613 -0.8259 3199169 ACon1_000189 C[C@@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)c4ccc(O)c(O)c4)[C@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 J12 compound treatment -0.115 -0.0933 -0.22 -0.048 -0.0375 -0.1 -0.2 -0.17984214235377 -0.370498671417289 -0.4001 -0.9036 3557412 ACon1_000190 Oc1ccc(/C=C\NC=O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 J13 compound treatment 0.283 0.305 0.72 -0.125 -0.114 -0.31 0.0 0.0201578576462297 0.0415278609273661 0.2562 0.3269 3552568 ACon1_000191 C[C@@H](C1CC[C@H]2C3C[C@H]4O[C@]45[C@@H](O)C=CC(=O)[C@]5(C)C3CC[C@]12C)C6CC(=C(CO)C(=O)O6)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 J14 compound treatment -0.167 -0.145 -0.34 0.091 0.102 0.28 -0.321 -0.30084214235377 -0.619774723485805 -0.3941 -0.518 3614342 ACon1_000192 O[C@H]1Cc2c(O)cc(O)cc2O[C@H]1c3cc(O)c(O)c(O)c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 J15 compound treatment -0.435 -0.413 -0.97 -0.409 -0.398 -1.09 -0.464 -0.44384214235377 -0.914373694112233 -1.7214 -0.9971 3557791 ACon1_000193 CC(=CCc1c2OC(CC(=O)c2c(O)c3C=CC(C)(C)Oc13)c4ccc(O)cc4)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 J16 compound treatment -0.055 -0.0333 -0.08 -0.087 -0.0765 -0.21 0.071 0.0911578576462297 0.187797279909719 -0.0582 -0.1988 3557677 ACon1_000194 CC1(C)CC[C@@]2([C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@@H](O[C@@H]6O[C@@H]([C@@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H](O[C@@H]8OC[C@](O)(CO)[C@H]8O)[C@H]6O)C(=O)O)C(C)(C)C5CC[C@]43C)C2C1)C(=O)O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 J17 compound treatment -0.12 -0.0983 -0.23 -0.087 -0.0765 -0.21 -0.333 -0.31284214235377 -0.644496315426484 -0.627 -0.8753 3558159 ACon1_000195 COc1cc(ccc1O)C2CC(=O)c3c(O)cc(O)cc3O2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 J18 compound treatment 0.217 0.239 0.56 0.238 0.249 0.68 0.179 0.19915785764623 0.410291607375832 0.9553 0.9802 3557646 ACon1_000196 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]3[C@H](O)[C@H](O[C@@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC[C@@]78OC[C@@]9(CCC(C)(C)CC98)[C@H](O)C[C@]76C)C4(C)C)[C@@H]3O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)C(=O)O)[C@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 J19 compound treatment -0.048 -0.0263 -0.06 -0.05 -0.0395 -0.11 0.833 0.85315785764623 1.75761836814285 0.9164 0.5201 3559382 ACon1_000197 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3ccc(O)cc3)[C@H](O)[C@@H](OC(=O)c4ccc(O)cc4)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 J20 compound treatment -0.045 -0.0233 -0.05 -0.091 -0.0805 -0.22 0.167 0.18715785764623 0.385570015435153 0.0633 0.1413 3557547 ACon1_000198 CC(OC1OC(CO)C(O)C(O)C1O)/C=C/C2(O)C(C)CC(=O)CC2(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 J21 mock treatment -0.208 -0.186 -0.44 -0.182 -0.171 -0.47 -0.171 -0.15084214235377 -0.310754824227314 -0.7045 -0.9858 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 J22 mock treatment 0.0 0.0217 0.05 -0.136 -0.125 -0.34 -0.15 -0.12984214235377 -0.267492038331125 -0.324 -0.7377 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 J23 compound treatment -0.087 -0.0653 -0.15 -0.381 -0.37 -1.02 -0.439 -0.41884214235377 -0.862870377569152 -1.1746 -0.8745 3559530 ACon1_000199 C[C@H]1C[C@@H]2O[C@@]31CCC(=C3[C@H]4OC(=O)C(=C)[C@@H]24)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 J24 compound treatment 0.174 0.196 0.46 0.095 0.106 0.29 0.031 0.0511578576462297 0.105391973440788 0.494 0.8915 3557731 ACon1_000200 COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc3occ(c4ccc(O)cc4)c(=O)c13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 K01 compound treatment -3.135 -3.11 -7.32 -1.286 -1.28 -3.5 -1.414 -1.39384214235377 -2.87149972274934 -7.9098 -0.9184 3558170 ACon1_000201 C/C/1=C\CC\C(=C\[C@H]2OC(=O)C(=C)[C@@H]2[C@H](C1)OC(=O)C(=C)C(O)CO)\CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 K02 compound treatment -0.192 -0.17 -0.4 -0.13 -0.119 -0.33 0.162 0.18215785764623 0.375269352126537 -0.2042 -0.3192 1449 ACon1_000202 CN1[C@@H](CCC1=O)c2cccnc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 K03 compound treatment 0.043 0.0647 0.15 0.0 0.0105 0.03 0.054 0.0741578576462297 0.152775024660423 0.1927 0.8861 3553119 ACon1_000203 C[C@H]1C[C@@H]2OC(=O)C(=C)[C@H]2CC3=C(C)C(=O)C[C@@H]13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 K04 compound treatment -0.208 -0.186 -0.44 -0.261 -0.25 -0.69 -0.345 -0.32484214235377 -0.669217907367164 -1.0368 -0.9825 3557742 ACon1_000204 CC(=CCc1cc(O)ccc1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 K05 compound treatment 0.304 0.326 0.77 0.308 0.319 0.88 -0.118 -0.0978421423537703 -0.20156779315598 0.8313 0.7042 3559441 ACon1_000205 COc1cc(ccc1O)c2oc3cc(O)c(OC)c(O)c3c(=O)c2OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 K06 compound treatment 0.161 0.183 0.43 0.143 0.154 0.42 0.138 0.15815785764623 0.325826168245178 0.6798 0.9928 3557579 ACon1_000206 OCC1OC(C(O)C(O)C1O)c2c(O)cc3oc(cc(=O)c3c2O)c4ccc(O)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 K07 mock treatment 0.368 0.39 0.92 0.16 0.171 0.47 0.091 0.11115785764623 0.228999933144184 0.932 0.8837 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 K08 mock treatment -0.125 -0.103 -0.24 -0.12 -0.109 -0.3 0.824 0.84415785764623 1.73907717418734 0.6901 0.3873 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 K09 compound treatment 0.677 0.699 1.64 -0.08 -0.0695 -0.19 0.0 0.0201578576462297 0.0415278609273661 0.8627 0.5212 1442461 ACon1_000207 COc1ccc2c(=O)cc(oc2c1)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 K10 compound treatment -0.125 -0.103 -0.24 -0.125 -0.114 -0.31 0.031 0.0511578576462297 0.105391973440788 -0.2611 -0.6349 3554705 ACon1_000208 COC(=O)c1cc(O)cc(OC)c1C(=O)c2c(O)cc(C)cc2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 K11 compound treatment -0.167 -0.145 -0.34 -0.435 -0.424 -1.17 0.25 0.27015785764623 0.556561026358185 -0.5494 -0.411 3054523 ACon1_000209 C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C2[C@H]1C)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 K12 compound treatment -0.895 -0.873 -2.05 -1.04 -1.03 -2.83 -1.289 -1.26884214235377 -2.61398314003393 -4.3285 -0.9916 3559363 ACon1_000210 C/C/1=C\CC\C(=C\CC\C(=C\C2OC(=O)C(=C)C2CC1)\C)\C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 K13 compound treatment -1.385 -1.36 -3.21 -0.48 -0.469 -1.29 0.32 0.34015785764623 0.700770312678814 -2.1918 -0.6214 1250866 ACon1_000211 COc1ccc(cc1)C2CC(=O)c3ccccc3O2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 K14 compound treatment 0.115 0.137 0.32 -0.083 -0.0725 -0.2 0.385 0.40515785764623 0.834678935690827 0.5526 0.603 3557490 ACon1_000212 CC12CCCC(CO)(CO)C2C(=O)CC3(CC4CCC31)CC4=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 K15 mock treatment 0.125 0.147 0.34 0.292 0.303 0.83 0.026 0.0461578576462297 0.0950913101321712 0.734 0.811 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 K16 mock treatment 0.04 0.0617 0.15 -0.043 -0.0325 -0.09 0.103 0.12315785764623 0.253721525084863 0.1787 0.585 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 K17 compound treatment -0.391 -0.369 -0.87 -0.19 -0.179 -0.49 0.0 0.0201578576462297 0.0415278609273661 -0.7624 -0.7624 3559604 ACon1_000213 Oc1ccc2C(=O)/C(=C/c3ccc(O)c(O)c3)/Oc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 K18 compound treatment 0.3 0.322 0.76 0.043 0.0535 0.15 0.346 0.36615785764623 0.754333761883619 0.9573 0.8876 3557612 ACon1_000214 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)[C@H](O[C@@H]3O[C@@H](C)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]3OC(=O)C)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 K19 compound treatment 0.108 0.13 0.31 -0.04 -0.0295 -0.08 -0.071 -0.0508421423537703 -0.104741558054986 0.0689 0.2072 3559756 ACon1_000215 CC(=CCC[C@](C)(O)C1CC[C@]2(C)C1CC[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]32C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 K20 compound treatment -0.192 -0.17 -0.4 -0.04 -0.0295 -0.08 -0.121 -0.10084214235377 -0.20774819114115 -0.398 -0.868 3559323 ACon1_000216 CC(=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]3CC[C@]4(C)C3[C@H](O)CC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)C6CC[C@]54C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 K21 compound treatment -0.148 -0.126 -0.3 -0.13 -0.119 -0.33 -0.132 -0.11184214235377 -0.230409650420106 -0.4941 -0.9899 1026747 ACon1_000217 OC(=O)c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 K22 compound treatment -1.64 -1.62 -3.81 -1.333 -1.32 -3.63 -1.515 -1.49484214235377 -3.07957312158339 -6.074 -0.9961 3559843 ACon1_000218 C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](Oc3c(oc4cc(O)cc(O)c4c3=O)c5ccc(O)cc5)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 K23 mock treatment -0.074 -0.0523 -0.12 0.125 0.136 0.37 -0.114 -0.0938421423537703 -0.193327262509087 0.0323 0.0739 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 K24 mock treatment -0.559 -0.537 -1.26 -0.48 -0.469 -1.29 -0.641 -0.62084214235377 -1.27901717523725 -2.213 -1.0 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 L01 compound treatment -0.029 -0.00735 -0.02 -0.269 -0.258 -0.71 -0.032 -0.0118421423537703 -0.0243963842477787 -0.4341 -0.6107 3526 ACon1_000219 Oc1ccc2ccc(=O)oc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 L02 compound treatment -0.462 -0.44 -1.04 -0.6 -0.589 -1.62 -0.364 -0.34384214235377 -0.708360427939906 -1.9422 -0.9479 3559553 ACon1_000220 C/C=C(\C)/C(=O)O[C@H]1C=C(CO)C(=O)[C@H](OC(=O)C)[C@H]1C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 L03 compound treatment -0.414 -0.392 -0.92 -0.458 -0.447 -1.23 -0.513 -0.49284214235377 -1.01532019453667 -1.8289 -0.9927 3558112 ACon1_000221 COc1cc(O)cc(O)c1C(=O)/C=C/c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 L04 compound treatment 0.154 0.176 0.41 0.0 0.0105 0.03 0.138 0.15815785764623 0.325826168245178 0.4434 0.8414 3559775 ACon1_000222 C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@]61CC[C@@H](C)CO6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 L05 compound treatment 0.0 0.0217 0.05 -0.091 -0.0805 -0.22 -0.04 -0.0198421423537703 -0.0408774455415649 -0.1218 -0.5285 2137 ACon1_000223 Oc1cc(O)c2c(=O)cc(oc2c1)c3ccc(O)c(O)c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 L06 compound treatment 0.0 0.0217 0.05 0.24 0.251 0.69 -0.054 -0.0338421423537703 -0.0697193028056908 0.3866 0.5572 3559437 ACon1_000224 CC(=CC(=O)OC(C)(C)[C@H]1Oc2ccc3ccc(=O)oc3c2[C@H]1OC(=O)C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 L07 mock treatment -0.346 -0.324 -0.76 -0.25 -0.239 -0.66 -0.306 -0.28584214235377 -0.588872733559956 -1.1604 -0.9943 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 L08 mock treatment 1.828 1.85 3.13 0.0 0.0105 0.03 0.368 0.38815785764623 0.799656680441531 2.2829 0.7076 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 L09 compound treatment 0.27 0.292 0.69 0.167 0.178 0.49 0.133 0.15315785764623 0.315525504936562 0.8599 0.9565 3559831 ACon1_000225 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C(=O)O)C(C)(C)C5CC[C@]43C)C2C1)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 L10 compound treatment -0.303 -0.281 -0.66 0.179 0.19 0.52 17.043 17.0631578576462 4.33566929170808 2.4218 0.5483 3558043 ACon1_000226 COc1cc(CC(CO)C(CO)Cc2ccc(O)c(OC)c2)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 L11 compound treatment -0.387 -0.365 -0.86 -0.444 -0.433 -1.19 -0.471 -0.45084214235377 -0.928794622744296 -1.7201 -0.9898 3554965 ACon1_000227 COc1cc(O)c(C(=O)O)c(c1)c2cc(O)c(O)cc2C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 L12 compound treatment -0.043 -0.0213 -0.05 -0.067 -0.0565 -0.16 -0.069 -0.0488421423537703 -0.10062129273154 -0.1766 -0.922 3180152 ACon1_000228 CC(=C)[C@@H]1CC[C@]2(COC(=O)C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)C)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 L13 compound treatment -0.194 -0.172 -0.41 0.148 0.159 0.44 -0.067 -0.0468421423537703 -0.0965010274080934 -0.0383 -0.0635 3551952 ACon1_000229 C/C(=C\1/CCC2(COC3C2)C1CCC3(O)C(=O)O)/CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 L14 compound treatment 0.138 0.16 0.38 0.357 0.368 1.01 0.022 0.0421578576462297 0.0868507794852781 0.8501 0.7864 3557691 ACon1_000230 CC(C)C1C(OC(=O)/C=C/c2ccccc2)C3OC1CC(C)(O)C(CCC3(C)O)OC(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 L15 mock treatment -0.08 -0.0583 -0.14 -0.036 -0.0255 -0.07 0.143 0.16315785764623 0.336126831553794 0.0744 0.2013 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 L16 mock treatment 0.038 0.0597 0.14 0.125 0.136 0.37 0.231 0.25115785764623 0.517418505785442 0.5948 0.9111 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 L17 compound treatment -0.087 -0.0653 -0.15 -0.083 -0.0725 -0.2 0.12 0.14015785764623 0.288743780334159 -0.037 -0.0966 1029504 ACon1_000231 Oc1cc(O)c2C(=O)CC(Oc2c1)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 L18 compound treatment -0.333 -0.311 -0.73 -0.174 -0.163 -0.45 0.061 0.0811578576462297 0.167195953292486 -0.5856 -0.6691 3557784 ACon1_000232 O[C@H]1CO[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)c4ccc(O)cc4)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 L19 compound treatment -0.115 -0.0933 -0.22 -0.091 -0.0805 -0.22 0.212 0.23215785764623 0.4782759852127 0.0217 0.038 3555882 ACon1_000233 OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H](CCOC3=O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 L20 compound treatment -0.207 -0.185 -0.44 0.185 0.196 0.54 0.031 0.0511578576462297 0.105391973440788 0.1193 0.1705 3557549 ACon1_000234 C[C@](OC(=O)/C=C/c1ccc(O)c(O)c1)([C@@H](O)CO)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 L21 compound treatment -0.094 -0.0723 -0.17 -0.172 -0.161 -0.44 0.2 0.22015785764623 0.453554393272021 -0.0925 -0.1409 3559569 ACon1_000235 COC(=O)/C=C(\C)/CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)CCC[C@@]12C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 L22 compound treatment 0.133 0.155 0.36 -0.167 -0.156 -0.43 0.023 0.0431578576462297 0.0889109121470014 0.0132 0.0231 3557634 ACon1_000236 C/C=C(/C)\C(=O)OC1C(OC(=O)/C(=C\C)/C)C(C)(C)Oc2ccc3ccc(=O)oc3c12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 L23 mock treatment -0.424 -0.402 -0.95 -0.345 -0.334 -0.92 -0.206 -0.18584214235377 -0.382859467387628 -1.2981 -0.945 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 L24 mock treatment -0.077 -0.0553 -0.13 0.032 0.0425 0.12 -0.08 -0.0598421423537703 -0.123282752010496 -0.0789 -0.3684 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 M01 compound treatment -0.405 -0.383 -0.9 -0.125 -0.114 -0.31 -0.187 -0.16684214235377 -0.343716946814886 -0.9007 -0.8873 3559074 ACon1_000237 COc1cc(O)c2C(=O)C[C@@H](Oc2c1)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 M02 compound treatment 0.16 0.182 0.43 0.136 0.147 0.4 -0.11 -0.0898421423537703 -0.185086731862194 0.3723 0.6048 959 ACon1_000238 COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 M03 compound treatment -0.261 -0.239 -0.56 -0.095 -0.0845 -0.23 -0.185 -0.16484214235377 -0.33959668149144 -0.6551 -0.9395 1002015 ACon1_000239 O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c3ccc(O)c(O)c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 M04 compound treatment 0.0 0.0217 0.05 0.136 0.147 0.4 0.16 0.18015785764623 0.37114908680309 0.4762 0.8658 3557491 ACon1_000240 CC12CC3(CC2C1CC34)CCC5C(CO)(CO)CC(=O)CC45C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 M05 compound treatment 0.577 0.599 1.41 0.4 0.411 1.13 0.174 0.19415785764623 0.399990944067216 1.6953 0.9173 3559514 ACon1_000241 CC(CC[C@@]1(C)[C@H](C)CC[C@]2(C)C1CC(=O)C=C2C)CC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 M06 compound treatment 0.045 0.0667 0.16 0.054 0.0645 0.18 -0.111 -0.0908421423537703 -0.187146864523917 0.0849 0.2813 3558910 ACon1_000242 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(CO)C5CC[C@]43C)[C@@H]2[C@@H]1O)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 M07 compound treatment -0.091 -0.0693 -0.16 0.0 0.0105 0.03 -0.429 -0.40884214235377 -0.842269050951919 -0.5637 -0.6567 3559317 ACon1_000243 C[C@@H]1CC[C@@H](/C=C(\C)/C(=O)O)C2=C(C)C[C@@H](OC(=O)C)[C@H]12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 M08 compound treatment 0.0 0.0217 0.05 0.091 0.102 0.28 -0.069 -0.0488421423537703 -0.10062129273154 0.1324 0.44 3552818 ACon1_000244 C[C@]1(CC[C@]2(C)CC[C@]3(C)C4=CC(=O)c5cc(O)c(O)cc5[C@]4(C)CC[C@@]3(C)[C@@H]2C1)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 M09 mock treatment -0.091 -0.0693 -0.16 0.3 0.311 0.85 -0.25 -0.22984214235377 -0.473505304503453 0.1251 0.1264 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 M10 mock treatment 0.136 0.158 0.37 -0.048 -0.0375 -0.1 -0.6 -0.57984214235377 -1.1945517361066 -0.535 -0.4263 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 M11 compound treatment -0.156 -0.134 -0.32 0.048 0.0585 0.16 -0.138 -0.11784214235377 -0.242770446390446 -0.2298 -0.5346 3553135 ACon1_000245 C[C@H]1CC[C@H](OC(=O)C)[C@H]2C(=O)c3occ(C)c3[C@@H](OC(=O)C)[C@]12C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 M12 compound treatment 0.174 0.196 0.46 -0.556 -0.545 -1.5 -0.742 -0.72184214235377 -1.4870905740713 -1.4581 -0.6748 3554653 ACon1_000246 COC(=O)C(=C)CCCCCCCC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 M13 mock treatment 0.055 0.0767 0.18 0.0 0.0105 0.03 -0.025 -0.0048421423537703 -0.00997545561571581 0.1151 0.6292 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 M14 mock treatment 0.0 0.0217 0.05 0.13 0.141 0.39 -0.124 -0.10384214235377 -0.21392858912632 0.1289 0.29 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 M15 compound treatment 0.348 0.37 0.87 0.043 0.0535 0.15 0.111 0.13115785764623 0.27020258637865 0.743 0.8055 3551999 ACon1_000247 C/C=C(/C)\C(=O)O[C@@H]1C[C@@H](OC(=O)/C(=C\C)/C)[C@](C)(CO)C2C3[C@H](C)CC(=O)C2[C@@]31C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 M16 compound treatment -0.148 -0.126 -0.3 -0.095 -0.0845 -0.23 -0.16 -0.13984214235377 -0.288093364948358 -0.4719 -0.9945 3552704 ACon1_000248 C[C@@H]1CC[C@H](O)/C=C/C(=O)O[C@H](C)CC[C@H](O)/C=C/C(=O)O1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 M17 compound treatment 0.269 0.291 0.68 0.095 0.106 0.29 -0.207 -0.18684214235377 -0.384919600049352 0.34 0.4064 1502018 ACon1_000249 COc1ccc2oc(cc(=O)c2c1)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 M18 compound treatment -0.208 -0.186 -0.44 -0.095 -0.0845 -0.23 -0.111 -0.0908421423537703 -0.187146864523917 -0.4951 -0.934 3557806 ACon1_000250 COC(=O)C1=CO[C@@H](OC2OC(O)C(O)C(O)C2CO)[C@H]3[C@@H]1C=CC43OC(=O)C(=C4)[C@H](C)OC(=O)/C=C/c5ccc(OC6OC(CO)C(O)C(O)C6O)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 M19 compound treatment 0.136 0.158 0.37 -0.04 -0.0295 -0.08 -0.148 -0.12784214235377 -0.263371773007679 0.0153 0.0332 1012 ACon1_000251 Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 M20 compound treatment 0.095 0.117 0.27 0.091 0.102 0.28 0.0 0.0201578576462297 0.0415278609273661 0.3435 0.8728 3559846 ACon1_000252 OC[C@H]1O[C@@H](Oc2ccccc2/C=C/C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 M21 compound treatment -0.227 -0.205 -0.48 -0.333 -0.322 -0.89 -0.194 -0.17384214235377 -0.358137875446949 -0.9972 -0.9313 3559747 ACon1_000253 CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 M22 compound treatment -0.182 -0.16 -0.38 -0.048 -0.0375 -0.1 -0.125 -0.10484214235377 -0.215988721788043 -0.4019 -0.8997 3554833 ACon1_000254 COc1cc(C)c(C(=O)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]2OC(=O)C)n3ccc(=O)[nH]c3=O)c(OC)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 M23 compound treatment -0.222 -0.2 -0.47 0.095 0.106 0.29 -0.207 -0.18684214235377 -0.384919600049352 -0.3269 -0.485 3559655 ACon1_000255 COc1cc(/C=C/C(=O)OCC[N+](C)(C)C)cc(OC)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 M24 compound treatment -0.2 -0.178 -0.42 0.045 0.0555 0.15 -0.194 -0.17384214235377 -0.358137875446949 -0.3609 -0.6305 3559343 ACon1_000256 COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](CO)O[C@@H](OCCc3ccc(O)c(O)c3)[C@H](O)[C@H]2O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 N01 compound treatment -0.415 -0.393 -0.93 -0.333 -0.322 -0.89 -0.16 -0.13984214235377 -0.288093364948358 -1.2121 -0.9231 3558015 ACon1_000257 COc1c(O)cc2OC(CC(=O)c2c1O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 N02 compound treatment 0.12 0.142 0.33 0.091 0.102 0.28 0.071 0.0911578576462297 0.187797279909719 0.4619 0.9756 3559555 ACon1_000258 COC(=O)[C@@]1(C)CCC[C@]2(C)[C@@H](CC/C(=C/C(=O)O)/C)C(=C)CC[C@H]12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 N03 compound treatment 0.087 0.109 0.26 -0.19 -0.179 -0.49 -0.069 -0.0488421423537703 -0.10062129273154 -0.1952 -0.3458 3557706 ACon1_000259 O=C(CCCCCC/C=C/c1ccc2OCOc2c1)N3CCCCC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 N04 compound treatment -0.917 -0.895 -2.11 -0.913 -0.902 -2.48 -0.529 -0.50884214235377 -1.04828231712425 -3.2529 -0.9516 1538 ACon1_000260 Oc1ccc(c(O)c1)c2oc3cc(O)cc(O)c3c(=O)c2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 N05 compound treatment -0.5 -0.478 -1.13 -0.167 -0.156 -0.43 -0.423 -0.40284214235377 -0.829908254981579 -1.377 -0.9414 3557638 ACon1_000261 COC(=O)c1ccccc1O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 N06 compound treatment 0.391 0.413 0.97 0.381 0.392 1.08 0.103 0.12315785764623 0.253721525084863 1.3281 0.9028 3614343 ACon1_000262 CC(C)C(NC(=O)C)C(=O)O[C@H]1CCC(C)(C)[C@@H]2CC=C3C(=O)OCC3(O)[C@@]12C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 N07 compound treatment 0.19 0.212 0.5 0.143 0.154 0.42 -0.182 -0.16184214235377 -0.33341628350627 0.3386 0.462 3553729 ACon1_000263 CC(CO)CCCC(C)(O)c1ccc(cc1O)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 N08 compound treatment -0.13 -0.108 -0.25 0.091 0.102 0.28 -0.093 -0.0728421423537703 -0.150064476612898 -0.0727 -0.1788 3614345 ACon1_000264 CC1(CCOC2OC(CO)C(O)C(O)C2O)CCC3C(=CCC4C(C)(CCCC34C)C(=O)O)C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 N09 mock treatment -0.565 -0.543 -1.28 0.0 0.0105 0.03 -0.051 -0.0308421423537703 -0.0635389048205209 -0.7579 -0.5921 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 N10 mock treatment 0.0 0.0217 0.05 -0.217 -0.206 -0.57 0.12 0.14015785764623 0.288743780334159 -0.1314 -0.2058 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 N11 compound treatment -0.182 -0.16 -0.38 -0.136 -0.125 -0.34 0.022 0.0421578576462297 0.0868507794852781 -0.3667 -0.7074 3559351 ACon1_000265 CCCCC(CCC)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 N12 compound treatment 0.083 0.105 0.25 0.143 0.154 0.42 -0.306 -0.28584214235377 -0.588872733559956 0.0457 0.0598 3559523 ACon1_000266 CC(=CC(=O)O[C@H]1C[C@@H]2[C@@H]([C@H]3OC(=O)C(=C)C3CCC2=C)C1=C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 N13 mock treatment -0.263 -0.241 -0.57 0.083 0.0935 0.26 -0.296 -0.27584214235377 -0.568271406942723 -0.5075 -0.6017 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 N14 mock treatment -0.04 -0.0183 -0.04 -0.045 -0.0345 -0.09 -0.107 -0.0868421423537703 -0.178906333877024 -0.1829 -0.8836 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 N15 compound treatment -0.192 -0.17 -0.4 -0.391 -0.38 -1.05 -0.111 -0.0908421423537703 -0.187146864523917 -0.943 -0.8307 2181 ACon1_000267 Oc1cc(O)c2c(=O)c(O)c(oc2c1)c3cc(O)c(O)c(O)c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 N16 compound treatment 0.04 0.0617 0.15 -0.091 -0.0805 -0.22 -0.316 -0.29584214235377 -0.609474060177189 -0.3958 -0.5957 3557681 ACon1_000268 CC1(C)CC[C@@]2([C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@@H](O[C@@H]6O[C@@H]([C@@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)C(=O)O)C(C)(C)C5CC[C@]43C)C2C1)C(=O)O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 N17 compound treatment -0.087 -0.0653 -0.15 -0.1 -0.0895 -0.25 -0.207 -0.18684214235377 -0.384919600049352 -0.4529 -0.9399 3557477 ACon1_000269 Oc1ccc2C(=O)CC(Oc2c1)c3ccc(O)c(O)c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 N18 compound treatment 0.158 0.18 0.42 0.176 0.187 0.51 0.24 0.26015785764623 0.535959699740952 0.8494 0.9951 270 ACon1_000270 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 N19 compound treatment -0.048 -0.0263 -0.06 -0.1 -0.0895 -0.25 0.24 0.26015785764623 0.535959699740952 0.1317 0.2222 3558281 ACon1_000271 CC(C)C(O)CC(C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 N20 compound treatment -0.043 -0.0213 -0.05 0.045 0.0555 0.15 0.054 0.0741578576462297 0.152775024660423 0.1473 0.6645 3553516 ACon1_000272 CC(C)C(=O)O[C@@H]1C[C@@]2(C)O[C@](O)(C[C@@H]2O)[C@@H](C)C[C@H]3OC(=O)C(=C)[C@@H]31 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 N21 compound treatment 0.375 0.397 0.93 0.409 0.42 1.15 0.394 0.41415785764623 0.853220129646336 1.6969 0.9917 3559609 ACon1_000273 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]3[C@H](O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O[C@H]6CC[C@@]7(C)C(CC[C@]8(C)C7CC[C@@]9%10OC[C@@]%11(CCC(C)(C)CC%11%10)[C@H](O)C[C@]98C)C6(C)C)O[C@@H]3C(=O)O)[C@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 N22 compound treatment -0.13 -0.108 -0.25 0.095 0.106 0.29 0.136 0.15615785764623 0.321705902921731 0.206 0.4099 3552601 ACon1_000274 C[C@@H](CC[C@H]1C(=CC(=O)C2C(C)(C)CCC[C@]12C)C)CC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 N23 compound treatment -0.091 -0.0693 -0.16 -0.238 -0.227 -0.62 -0.085 -0.0648421423537703 -0.133583415319112 -0.5321 -0.8068 1307633 ACon1_000275 COc1cc(ccc1O)c2oc3cc(O)cc(O)c3c(=O)c2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 N24 compound treatment 0.318 0.34 0.8 0.333 0.344 0.94 0.302 0.32215785764623 0.663687924767795 1.3895 0.99 3557790 ACon1_000276 CC1CCC(=O)C2(O)CC(=O)C3C(C3(C)C)C12C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 O01 compound treatment 0.509 0.531 1.25 0.292 0.303 0.83 0.346 0.36615785764623 0.754333761883619 1.6362 0.9746 3559471 ACon1_000277 C[C@@]12CCCC(=C)[C@@H]2C[C@@](O)(CC1)C(=C)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 O02 compound treatment 0.115 0.137 0.32 0.333 0.344 0.94 0.143 0.16315785764623 0.336126831553794 0.9247 0.8787 3185117 ACon1_000278 CC(=O)O[C@H]1CC[C@]2(C=O)[C@H]3CC[C@]4(C)[C@H](CC[C@]4(O)[C@@H]3CC[C@]2(O)C1)C5=CC(=O)OC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 O03 compound treatment -0.054 -0.0323 -0.08 -0.174 -0.163 -0.45 -0.333 -0.31284214235377 -0.644496315426484 -0.6753 -0.8557 2069231 ACon1_000279 CC(=CCc1cc(ccc1O)C(=O)C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 O04 compound treatment -1.348 -1.33 -3.12 -1.208 -1.2 -3.29 -1.125 -1.10484214235377 -2.27612138351132 -5.0152 -0.9885 2091975 ACon1_000280 C/C=C/C=C/[C@H]1Cc2cc(O)cc(O)c2O1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 O05 compound treatment 0.261 0.283 0.66 0.333 0.344 0.94 0.345 0.36515785764623 0.752273629221896 1.3632 0.9892 3559534 ACon1_000281 CC1C[C@@H]2OC(=O)C(=C)C2C[C@]34O[C@]4(C)CCC13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 O06 compound treatment -0.194 -0.172 -0.41 0.042 0.0525 0.14 0.0 0.0201578576462297 0.0415278609273661 -0.1267 -0.2931 3614346 ACon1_000282 O[C@@H]1C[C@](C[C@@H](O)[C@H]1O)(OC(=O)/C=C/c2ccc(O)c(O)c2)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 O07 compound treatment 0.054 0.0757 0.18 -0.077 -0.0665 -0.18 0.0 0.0201578576462297 0.0415278609273661 0.0213 0.0825 3558551 ACon1_000283 CC1(C)CC[C@@]2([C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)C(=O)O)C(C)(C)C5CC[C@]43C)C2C1)C(=O)OC8OC(CO)C(O)C(O)C8O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 O08 compound treatment 0.37 0.392 0.92 -0.269 -0.258 -0.71 -0.03 -0.0098421423537703 -0.0202761189243322 0.1102 0.0947 1000088 ACon1_000284 OC1C(Oc2cc(O)cc(O)c2C1=O)c3cc(O)c(O)c(O)c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 O09 compound treatment 0.071 0.0927 0.22 0.0 0.0105 0.03 0.0 0.0201578576462297 0.0415278609273661 0.1665 0.7443 3559591 ACon1_000285 C[C@@]1(O)C[C@@]2(CC1CC[C@H]23)CCC4C(C)(C)[C@H](CC[C@@]34C)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 O10 compound treatment -0.68 -0.658 -1.55 -0.667 -0.656 -1.8 -1.0 -0.97984214235377 -2.01860480079591 -3.101 -0.9943 3554190 ACon1_000286 CCC/C=C/C=C/C1C[C@@H](O)[C@@H](O)C(=O)[C@H]1CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 O11 mock treatment 0.115 0.137 0.32 0.087 0.0975 0.27 -0.088 -0.0678421423537703 -0.139763813304282 0.2597 0.5884 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 O12 mock treatment 0.267 0.289 0.68 0.0 0.0105 0.03 -0.026 -0.0058421423537703 -0.0120355882774391 0.4018 0.5911 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 O13 compound treatment 1.821 1.84 3.12 0.625 0.636 1.75 0.556 0.57615785764623 1.18696162084551 3.4954 0.9276 3069775 ACon1_000287 CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 O14 compound treatment -0.885 -0.863 -2.03 -0.522 -0.511 -1.41 -0.902 -0.88184214235377 -1.81671179994703 -3.0328 -0.9892 3557505 ACon1_000288 CC(C)C(O)C(=O)O[C@H]/1C\C=C(/C)\C[C@@H](OC(=O)/C(=C/CO)/CO)[C@@H]2[C@H](OC(=O)C2=C)/C=C1/C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 O15 compound treatment 0.261 0.283 0.66 0.292 0.303 0.83 0.333 0.35315785764623 0.727552037281216 1.2839 0.9957 3559563 ACon1_000289 CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@](C)(O)C=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 O16 compound treatment -0.304 -0.282 -0.66 -0.375 -0.364 -1.0 -0.333 -0.31284214235377 -0.644496315426484 -1.3338 -0.9781 3559243 ACon1_000290 COc1cc(cc(OC)c1O)C2C(CO)C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)Cc4cc(OC)c(O)c(OC)c24 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 O17 compound treatment 0.167 0.189 0.44 -0.048 -0.0375 -0.1 0.125 0.14515785764623 0.299044443642775 0.3695 0.678 3559643 ACon1_000291 OC(CCc1ccccc1)CC(=O)/C=C/c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 O18 compound treatment 0.192 0.214 0.5 0.0 0.0105 0.03 0.3 0.32015785764623 0.659567659444348 0.6877 0.8288 3559322 ACon1_000292 CC(=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]3CC[C@]4(C)C3[C@H](O)CC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C(C)(C)C6CC[C@]54C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 O19 compound treatment -0.389 -0.367 -0.86 0.0 0.0105 0.03 0.241 0.26115785764623 0.538019832402675 -0.1716 -0.1685 1071301 ACon1_000293 COc1ccc2CC(=O)c3cc4OCOc4cc3CCN(C)Cc2c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 O20 compound treatment -0.077 -0.0553 -0.13 -0.042 -0.0315 -0.09 -0.083 -0.0628421423537703 -0.129463149995666 -0.1998 -0.9846 3557261 ACon1_000294 OC(=O)CCC(=O)Cc1ccccc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 O21 compound treatment -0.417 -0.395 -0.93 -0.258 -0.247 -0.68 -0.151 -0.13084214235377 -0.269552170992848 -1.0851 -0.9171 1010377 ACon1_000295 Oc1ccc2C3c4cc(O)c(O)cc4CC3(O)COc2c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 O22 compound treatment 0.44 0.462 1.09 -0.154 -0.143 -0.39 -0.194 -0.17384214235377 -0.358137875446949 0.1927 0.1593 3557778 ACon1_000296 C/C(=C\CO)/CC[C@H]1C(=C)CCC2[C@@](C)(CO)CCC[C@]12C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 O23 compound treatment 0.2 0.222 0.52 0.174 0.185 0.51 0.212 0.23215785764623 0.4782759852127 0.8699 0.9994 2080073 ACon1_000297 C[C@@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]2CC[C@]1(O)C(=O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 O24 compound treatment 0.03 0.0517 0.12 0.167 0.178 0.49 -0.025 -0.0048421423537703 -0.00997545561571581 0.3461 0.6882 3559339 ACon1_000298 COc1c(O)c2c(=O)c(coc2cc1O[C@@H]3O[C@H](CO[C@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c5ccc(O)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 P01 compound treatment 0.026 0.0477 0.11 0.69 0.701 1.92 0.5 0.52015785764623 1.071594191789 1.7948 0.8136 3554303 ACon1_000299 CCCCCCCCCC[C@H](C(=O)O)[C@@]1(CCC(=O)O1)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 P02 compound treatment -0.259 -0.237 -0.56 -0.037 -0.0265 -0.07 -0.25 -0.22984214235377 -0.473505304503453 -0.6377 -0.8668 3553173 ACon1_000300 CC(=C)[C@@H]1CC[C@](C)(O)[C@H](C1)OC(=O)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 P03 compound treatment 0.259 0.281 0.66 0.103 0.114 0.31 0.188 0.20815785764623 0.428832801331342 0.8089 0.9552 3557492 ACon1_000301 CC12CC3(CC2C1CC34)CCC5C(CO)(CO)CC(O)CC45C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 P04 compound treatment 0.063 0.0847 0.2 0.375 0.386 1.06 0.28 0.30015785764623 0.618365006209883 1.0836 0.872 3554488 ACon1_000302 CN1CC(C=C2[C@H]1Cc3c[nH]c4cccc2c34)C(=O)N[C@]5(C)O[C@@]6(O)[C@@H]7CCCN7C(=O)[C@H](Cc8ccccc8)N6C5=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 P05 compound treatment -0.08 -0.0583 -0.14 -0.042 -0.0315 -0.09 -0.115 -0.0948421423537703 -0.195387395170811 -0.242 -0.9528 3558904 ACon1_000303 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)C(CO)(CO)C5CC[C@]43C)C2[C@@H]1O)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 P06 compound treatment 0.0 0.0217 0.05 0.0 0.0105 0.03 -0.067 -0.0468421423537703 -0.0965010274080934 -0.0096 -0.0848 3614348 ACon1_000304 COc1cc(O)c2C(=O)OC(O)(CO)C(C)c2c1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 P07 compound treatment -0.556 -0.534 -1.26 -0.409 -0.398 -1.09 -0.5 -0.47984214235377 -0.988538469934271 -1.9286 -0.9951 3557880 ACon1_000305 COc1cc(OC)cc(/C=C/c2ccc(O)cc2)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 P08 compound treatment -0.25 -0.228 -0.54 0.154 0.165 0.45 0.115 0.13515785764623 0.278443117025543 0.1117 0.1478 3614349 ACon1_000306 CC(=CCC/C(=C/CC/C(=C/Cc1c(O)cc2C(=O)N(Cc2c1O)C(CCC(=O)O)C(=O)O)/C)/C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 P09 compound treatment 0.111 0.133 0.31 -0.069 -0.0585 -0.16 -0.29 -0.26984214235377 -0.555910610972384 -0.2335 -0.3552 3559304 ACon1_000307 C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](OC(=O)C)[C@H]4O)c(oc3c2)c5ccc(O)cc5)[C@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 P10 compound treatment 0.1 0.122 0.29 0.185 0.196 0.54 0.235 0.25515785764623 0.525659036432335 0.7789 0.9684 3559823 ACon1_000308 C[C@@H]1CC[C@@]2(CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](OC6OC[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2[C@H]1C)C(=O)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 P11 mock treatment 0.0 0.0217 0.05 -0.107 -0.0965 -0.27 -0.057 -0.0368421423537703 -0.0758997007908606 -0.1674 -0.5972 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 P12 mock treatment 0.029 0.0507 0.12 0.0 0.0105 0.03 -0.084 -0.0638421423537703 -0.131523282657389 0.0096 0.0533 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 P13 compound treatment 0.618 0.64 1.5 -0.138 -0.127 -0.35 0.556 0.57615785764623 1.18696162084551 1.3519 0.6939 3559341 ACon1_000309 O[C@H]1[C@H](O)[C@@H](COC(=O)c2cc(O)c(O)c(O)c2)O[C@@H](Oc3ccc(/C=C/c4cc(O)cc(O)c4)cc3)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 P14 compound treatment -0.185 -0.163 -0.38 -0.107 -0.0965 -0.27 -0.114 -0.0938421423537703 -0.193327262509087 -0.4865 -0.9629 3557710 ACon1_000310 CO[C@@H]1[C@H](O)[C@@H](O[C@H]2C[C@@H](O)[C@@]3(C)[C@H](CC[C@@H]4C3CC[C@]5(C)[C@H](CC[C@]45O)C6=CC(=O)OC6)C2)O[C@H](C)[C@@H]1O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 P15 compound treatment -0.08 -0.0583 -0.14 0.032 0.0425 0.12 -0.765 -0.74484214235377 -1.53447362529094 -0.8977 -0.581 3559388 ACon1_000311 COc1cc2occ(c3ccc(O[C@@H]4O[C@H](CO[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3)c(=O)c2c(O)c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 P16 compound treatment 0.319 0.341 0.8 0.308 0.319 0.88 0.259 0.27915785764623 0.575102220313694 1.3001 0.9858 3557667 ACon1_000312 C[C@H]1[C@H]2[C@H](CC3[C@@H]4CC=C5C[C@@H](C[C@@H](O)[C@]5(C)C4CC[C@]23C)O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)O[C@@]81CCC(=C)CO8 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 P17 compound treatment -0.4 -0.378 -0.89 -0.182 -0.171 -0.47 -0.375 -0.35484214235377 -0.731021887218862 -1.2079 -0.9707 3614351 ACon1_000313 O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H]1OC(=O)/C=C/c3ccc(O)c(O)c3)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 P18 compound treatment -0.083 -0.0613 -0.14 -0.087 -0.0765 -0.21 -0.172 -0.15184214235377 -0.312814956889037 -0.3852 -0.9547 3552822 ACon1_000314 C[C@]1(CCC[C@]2(C)[C@@H]1CC[C@]3(C[C@@H]4CC=C32)CC4=C)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 P19 compound treatment 0.033 0.0547 0.13 0.042 0.0525 0.14 0.194 0.21415785764623 0.441193597301681 0.4123 0.856 3557267 ACon1_000315 NC(=O)Cc1ccc(O)c(Cl)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 P20 compound treatment 0.154 0.176 0.41 -0.208 -0.197 -0.54 -0.273 -0.25284214235377 -0.520888355723088 -0.3754 -0.4375 3557599 ACon1_000316 C[C@H]1CCC(CC=C1CCC(=O)C)C(=C)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 P21 compound treatment 0.5 0.522 1.23 0.32 0.331 0.91 0.5 0.52015785764623 1.071594191789 1.8516 0.9927 3614352 ACon1_000317 COc1ccc(cc1)C(=O)O[C@H]2CC(=CCC3(C)CC[C@@](O)(C(C)C)[C@H]23)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 P22 compound treatment 0.222 0.244 0.57 0.167 0.178 0.49 0.355 0.37515785764623 0.772874955839128 1.0588 0.9814 3557663 ACon1_000318 C[C@@H](CC[C@H]1[C@](C)(O)CCC2C(C)(C)CCC[C@]12C)CC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 P23 compound treatment 0.0 0.0217 0.05 0.107 0.118 0.32 -0.026 -0.0058421423537703 -0.0120355882774391 0.2089 0.6386 1113986 ACon1_000319 O=c1cccc2C3CNCC(C3)Cn21 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2290 P24 compound treatment -0.121 -0.0993 -0.23 -0.259 -0.248 -0.68 0.077 0.0971578576462297 0.200158075880058 -0.4135 -0.5522 3557792 ACon1_000320 C/C=C(\C)/C(=O)O[C@H]1C[C@@H]2O[C@]2(C)[C@@H]3[C@H]4OC(=O)C(=C)[C@@H]4C[C@@H](O)[C@@]13C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 A01 compound treatment -0.348 -0.326 -0.77 -0.167 -0.156 -0.43 -0.184 -0.16384214235377 -0.337536548829716 -0.8863 -0.9405 3557665 ACon1_000321 COc1cc(O)c2c(=O)c(OC)c(oc2c1)c3ccc(O)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 A02 compound treatment -0.04 -0.0183 -0.04 -0.043 -0.0325 -0.09 -0.153 -0.13284214235377 -0.273672436316295 -0.2344 -0.8054 3558065 ACon1_000322 OC[C@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)c4ccc(O)cc4)[C@H](O)[C@@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 A03 compound treatment -0.174 -0.152 -0.36 -0.095 -0.0845 -0.23 -0.345 -0.32484214235377 -0.669217907367164 -0.7273 -0.9162 3557987 ACon1_000323 COc1ccc(cc1)c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 A04 compound treatment 0.192 0.214 0.5 -0.091 -0.0805 -0.22 0.08 0.10015785764623 0.206338473865228 0.2817 0.4802 3558147 ACon1_000324 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)C5CC[C@]43C)C2C1)C(=O)O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 A05 compound treatment -0.16 -0.138 -0.33 0.333 0.344 0.94 -0.077 -0.0568421423537703 -0.117102354025326 0.2895 0.288 3558051 ACon1_000325 COc1cc2ccc(=O)oc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 A06 compound treatment -0.125 -0.103 -0.24 0.045 0.0555 0.15 0.115 0.13515785764623 0.278443117025543 0.1085 0.2713 3558231 ACon1_000326 COc1cc(O)c2c(=O)c(OC)c(oc2c1)c3cc(O)c(OC)c(OC)c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 A07 compound treatment -0.739 -0.717 -1.69 -0.381 -0.37 -1.02 -0.437 -0.41684214235377 -0.858750112245705 -2.0578 -0.9572 3558131 ACon1_000327 OCC1OC(Oc2cc(O)cc(/C=C/c3ccccc3)c2)C(O)C(O)C1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 A08 compound treatment 7.522 7.54 4.47 0.045 0.0555 0.15 -0.074 -0.0538421423537703 -0.110921956040156 2.6053 0.5822 3553198 ACon1_000328 CC(=CCc1cc(cc(CC=C(C)C)c1O)[C@@H]2CC(=O)c3c(O)cc(O)cc3O2)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 A09 compound treatment 0.182 0.204 0.48 0.091 0.102 0.28 -0.25 -0.22984214235377 -0.473505304503453 0.1643 0.2254 3558232 ACon1_000329 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]3[C@H](CC[C@@H]31)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 A10 compound treatment -0.231 -0.209 -0.49 0.0 0.0105 0.03 -0.129 -0.10884214235377 -0.224229252434936 -0.3971 -0.7327 3553751 ACon1_000330 CC(O)C(O)/C=C/C=C/C(=O)O[C@@H]1C=C2COC(=O)[C@]2(O)[C@@]3(C)CCCC(C)(C)C13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 A11 compound treatment 0.423 0.445 1.05 0.35 0.361 0.99 0.571 0.59115785764623 1.21786361077136 1.879 0.996 3614354 ACon1_000331 CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@](O)(CC(=O)O)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 A12 compound treatment -0.071 -0.0493 -0.12 0.0 0.0105 0.03 -0.077 -0.0568421423537703 -0.117102354025326 -0.1179 -0.7042 3614356 ACon1_000332 COc1c(O)cc2C(O)C(C)OC(=O)c3c(O)c(OC)c(O)c(O)c3C(O)C(C)OC(=O)c2c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 A13 mock treatment -0.082 -0.0603 -0.14 -0.217 -0.206 -0.57 -0.371 -0.35084214235377 -0.722781356571969 -0.8268 -0.8893 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 A14 mock treatment -0.038 -0.0163 -0.04 -0.087 -0.0765 -0.21 0.147 0.16715785764623 0.344367362200687 0.0553 0.1365 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 A15 compound treatment 0.25 0.272 0.64 0.217 0.228 0.63 0.407 0.42715785764623 0.880001854248739 1.238 0.9869 3553760 ACon1_000333 CC(O)CCCCC(C(=O)O)C(=C)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 A16 compound treatment -0.296 -0.274 -0.65 0.143 0.154 0.42 0.037 0.0571578576462297 0.117752769411127 -0.061 -0.0783 3559671 ACon1_000334 CC(CCOC(=O)C)CC[C@H]1C(=C)CCC2[C@](C)(CCC[C@]12C)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 A17 compound treatment -0.037 -0.0153 -0.04 0.211 0.222 0.61 -0.04 -0.0198421423537703 -0.0408774455415649 0.307 0.5023 3559515 ACon1_000335 COC(=O)/C=C(\C)/CCC1(C)C(C)CCC2(C)C1CC(=O)C=C2C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 A18 compound treatment 0.043 0.0647 0.15 0.0 0.0105 0.03 -0.143 -0.12284214235377 -0.253071109699062 -0.0416 -0.1401 2082296 ACon1_000336 O[C@H]([C@H]1C[C@@H]2CCN1C[C@@H]2C=C)c3ccnc4ccccc34 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 A19 compound treatment 0.227 0.249 0.58 -0.238 -0.227 -0.62 -0.281 -0.26084214235377 -0.537369417016874 -0.3334 -0.3298 3553961 ACon1_000337 CC1CC(=O)C2=C(C1)C(Cl)C(O)C3(O)C(O)c4c(O)cccc4C(=O)C23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 A20 compound treatment -0.28 -0.258 -0.61 -0.391 -0.38 -1.05 -0.692 -0.67184214235377 -1.38408394098514 -1.7535 -0.9541 3557551 ACon1_000338 COc1c(OC2OC(CO)C(O)C(O)C2O)cc(O)c3C(=O)CC(Oc13)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 A21 compound treatment -0.476 -0.454 -1.07 -0.333 -0.322 -0.89 -0.571 -0.55084214235377 -1.13480788891662 -1.7838 -0.9948 3557759 ACon1_000339 C[C@@H]1CC[C@]2(C)CC[C@]3(CO)C(=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C2[C@H]1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 A22 compound treatment 0.0 0.0217 0.05 -0.167 -0.156 -0.43 -0.133 -0.11284214235377 -0.232469783081829 -0.353 -0.7184 3557801 ACon1_000340 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@@H](OC/C(=C/CC/C(=C/CC/C(=C/CCC(C)(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C=C)/C)/C)/C)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 A23 compound treatment -0.28 -0.258 -0.61 -0.05 -0.0395 -0.11 -0.281 -0.26084214235377 -0.537369417016874 -0.7237 -0.8843 3557890 ACon1_000341 COc1cc(cc(OC)c1OC)C(=O)OC2OC(CO)C(O)C(O)C2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 A24 compound treatment 0.0 0.0217 0.05 -0.034 -0.0235 -0.06 -0.132 -0.11184214235377 -0.230409650420106 -0.1408 -0.5757 3558223 ACon1_000342 COc1cc(O)cc(OC)c1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 B01 compound treatment 0.545 0.567 1.33 -0.08 -0.0695 -0.19 -0.138 -0.11784214235377 -0.242770446390446 0.5193 0.3795 3559333 ACon1_000343 COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)/C(=C\C)/C1CC(=O)OCC3C(C)C(CC3C(CO)CO)OC(=O)CC4\C(=C\C)\C(OC5OC(CO)C(O)C(O)C5O)OC=C4C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 B02 compound treatment 0.125 0.147 0.34 0.13 0.141 0.39 0.034 0.0541578576462297 0.111572371425957 0.4866 0.9185 3559681 ACon1_000344 CC(=O)OC[C@]12CCC[C@]3(C)[C@@H]2[C@@H](OC1=O)[C@H](OC(=O)C)[C@]4(C[C@H]5CC[C@H]43)CC5=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 B03 compound treatment 0.75 0.772 1.82 0.625 0.636 1.75 0.286 0.30615785764623 0.630725802180222 2.4204 0.9321 3557417 ACon1_000345 C[C@H]1[C@H](O)CCC2=CC(=O)C(=C[C@]12C)C(C)(O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 B04 compound treatment 0.16 0.182 0.43 0.238 0.249 0.68 0.257 0.27715785764623 0.570981954990248 0.9707 0.983 3559419 ACon1_000346 COC(=O)/C=C/c1ccc(OC)c(/C=C/C(C)(C)O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 B05 compound treatment -0.091 -0.0693 -0.16 0.0 0.0105 0.03 0.04 0.0601578576462297 0.123933167396297 -0.0059 -0.0285 3559255 ACon1_000347 COc1c(O)c2c(=O)cc(oc2cc1O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(=O)O)c4ccc(O)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 B06 compound treatment -0.565 -0.543 -1.28 -0.429 -0.418 -1.15 -0.424 -0.40384214235377 -0.831968387643302 -1.8821 -0.9854 3555950 ACon1_000348 Oc1cccc(C(=O)NCC[C@@H](CNC(=O)c2cccc(O)c2O)NC(=O)c3cccc(O)c3O)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 B07 compound treatment -0.333 -0.311 -0.73 -0.207 -0.196 -0.54 -0.185 -0.16484214235377 -0.33959668149144 -0.9306 -0.9582 3555286 ACon1_000349 COc1ccc2[C@H](C)[C@H]3N(CCc4cc(OC)c(OC)cc34)Cc2c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 B08 compound treatment -0.273 -0.251 -0.59 0.091 0.102 0.28 -0.161 -0.14084214235377 -0.290153497610081 -0.3478 -0.4862 715 ACon1_000350 COc1c2ccoc2c(OC)c3oc(C)cc(=O)c13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 B09 compound treatment -0.348 -0.326 -0.77 -0.182 -0.171 -0.47 -0.25 -0.22984214235377 -0.473505304503453 -0.9886 -0.9715 3559310 ACon1_000351 COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(oc2c1)c5ccc(O)c(O)c5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 B10 compound treatment -0.25 -0.228 -0.54 -0.05 -0.0395 -0.11 -0.336 -0.31584214235377 -0.650676713411654 -0.7484 -0.8797 3555614 ACon1_000352 O[C@@H]1CO[C@@H](OC[C@H]2O[C@@H](Oc3cccc4cc5COC(=O)c5c(O)c34)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 B11 compound treatment 0.0 0.0217 0.05 0.095 0.106 0.29 0.225 0.24515785764623 0.505057709815103 0.4884 0.8355 1352 ACon1_000353 COc1cc2CC[C@H](NC(=O)C)c3cc(=O)c(OC)ccc3-c2c(OC)c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 B12 compound treatment -0.091 -0.0693 -0.16 0.19 0.201 0.55 -0.024 -0.0038421423537703 -0.00791532295399254 0.2194 0.3817 3552679 ACon1_000354 C[C@@H]1CC(=O)[C@]2(COC(=O)C)[C@H](CC[C@H](OC(=O)C)[C@@]32CO3)[C@]41C[C@H](OC4=O)c5ccoc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 B13 mock treatment -0.089 -0.0673 -0.16 -0.04 -0.0295 -0.08 0.038 0.0581578576462297 0.11981290207285 -0.069 -0.3218 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 B14 mock treatment 0.208 0.23 0.54 0.0 0.0105 0.03 0.0 0.0201578576462297 0.0415278609273661 0.3526 0.6498 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 B15 compound treatment 0.4 0.422 0.99 0.083 0.0935 0.26 0.09 0.11015785764623 0.226939800482461 0.8521 0.8119 3559749 ACon1_000355 CC(C)CC(=O)O[C@@H]1C/C(=C\CC\C(=C\[C@H]2OC(=O)C(=C)C21)\C)/C=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 B16 compound treatment -0.037 -0.0153 -0.04 -0.25 -0.239 -0.66 -0.032 -0.0118421423537703 -0.0243963842477787 -0.4148 -0.6291 3554812 ACon1_000356 COc1cc(/C=C/C(=O)O[C@H]2C[C@H]3[C@@H]([C@H]2C)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)OC=C3C(=O)O)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 B17 compound treatment -0.5 -0.478 -1.13 -0.45 -0.439 -1.21 0.036 0.0561578576462297 0.115692636749404 -1.28 -0.7736 3559769 ACon1_000357 COc1cc(/C=C/2\Oc3cc(O)cc(O)c3C2=O)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 B18 compound treatment 0.048 0.0697 0.16 0.048 0.0585 0.16 -0.271 -0.25084214235377 -0.516768090399641 -0.1109 -0.1961 3557998 ACon1_000358 C[C@@H]1O[C@@H](O[C@@H]2[C@@H]3O[C@]3(CO)[C@@H]4[C@H]2C=CO[C@H]4O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](OC(=O)C)[C@H](OC(=O)C)[C@H]1OC(=O)/C=C/c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 B19 compound treatment -1.0 -0.978 -2.3 -0.621 -0.61 -1.68 -0.5 -0.47984214235377 -0.988538469934271 -2.8679 -0.9514 3559817 ACon1_000359 COc1c(CC=C(C)C)cc(cc1CC=C(C)C)C2CC(=O)c3c(O)cc(O)cc3O2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 B20 compound treatment -0.227 -0.205 -0.48 -0.182 -0.171 -0.47 -0.122 -0.10184214235377 -0.209808323802873 -0.672 -0.951 3554713 ACon1_000360 COC(=O)c1cc(OC)cc(OC)c1C(=O)c2coc(/C=C/C)c(OC)c2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 B21 compound treatment -0.087 -0.0653 -0.15 -0.227 -0.216 -0.59 -0.071 -0.0508421423537703 -0.104741558054986 -0.4926 -0.7905 3553590 ACon1_000361 CC(C)C1CCC2(C)CCC(O)C(C)(O)C2C1OC(=O)/C=C/c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 B22 compound treatment -0.095 -0.0733 -0.17 -0.3 -0.289 -0.8 -0.373 -0.35284214235377 -0.726901621895415 -0.9785 -0.8967 3558127 ACon1_000362 OCC1OC(OC2OC=CC3(O)C(OC(=O)c4ccc(O)cc4)C=C(CO)C23)C(O)C(O)C1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 B23 compound treatment 0.091 0.113 0.27 0.0 0.0105 0.03 0.049 0.0691578576462297 0.142474361351806 0.252 0.8336 3553394 ACon1_000363 CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 B24 compound treatment 0.077 0.0987 0.23 0.545 0.556 1.53 0.738 0.75815785764623 1.56190576527914 1.9171 0.8729 3553902 ACon1_000364 CC1=C(C)C(=O)O[C@@H](C1)[C@](C)(O)C2(O)CC[C@@]3(O)[C@@H]4CC=C5CC=CC(=O)[C@]5(C)C4CC[C@]23C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 C01 compound treatment -0.472 -0.45 -1.06 -0.174 -0.163 -0.45 -0.12 -0.0998421423537703 -0.205688058479427 -0.9897 -0.8467 3557813 ACon1_000365 OC1COC(Oc2cc(O)c3C[C@H](O)[C@H](Oc3c2)c4ccc(O)c(O)c4)C(O)C1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 C02 compound treatment -0.615 -0.593 -1.4 -0.304 -0.293 -0.81 -0.683 -0.66284214235377 -1.36554274702963 -2.0598 -0.975 3558044 ACon1_000366 OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 C03 compound treatment 0.0 0.0217 0.05 -0.24 -0.229 -0.63 -0.086 -0.0658421423537703 -0.135643547980836 -0.4129 -0.6383 3557757 ACon1_000367 COc1cc(O)cc2occ(c3ccc(O)cc3)c(=O)c12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 C04 compound treatment -0.136 -0.114 -0.27 -0.208 -0.197 -0.54 -0.267 -0.24684214235377 -0.508527559752748 -0.7621 -0.9638 3552816 ACon1_000368 C[C@]1(C[C@H](O)[C@@H]2[C@H](OC(=O)C2=C)[C@H]1C(=C)CO)C=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 C05 compound treatment -0.375 -0.353 -0.83 -0.4 -0.389 -1.07 -0.027 -0.0068421423537703 -0.0140957209391624 -1.1059 -0.8161 3558075 ACon1_000369 OC[C@H]1O[C@@H](OCCc2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1OC(=O)/C=C/c3ccc(O)c(O)c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 C06 compound treatment -0.379 -0.357 -0.84 -0.087 -0.0765 -0.21 -0.187 -0.16684214235377 -0.343716946814886 -0.8051 -0.8637 3554832 ACon1_000370 COc1cc(c(OC)cc1O)c2coc3cc(O)cc(O)c3c2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 C07 compound treatment -0.371 -0.349 -0.82 -0.292 -0.281 -0.77 0.059 0.0791578576462297 0.163075687969039 -0.8268 -0.7252 3558135 ACon1_000371 COc1cc2OC(CC(=O)c2c(OC)c1C)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 C08 compound treatment -0.103 -0.0813 -0.19 -0.036 -0.0255 -0.07 -0.156 -0.13584214235377 -0.279852834301465 -0.3124 -0.9026 3559269 ACon1_000372 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)C(=O)O)[C@@](C)(CO)C5CC[C@]43C)C2C1)C(=O)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 C09 compound treatment -0.111 -0.0893 -0.21 -0.062 -0.0515 -0.14 0.229 0.24915785764623 0.513298240461996 0.0934 0.1631 703 ACon1_000373 OC[C@H]1O[C@@H](Oc2ccccc2CO)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 C10 compound treatment 0.385 0.407 0.96 0.192 0.203 0.56 0.03 0.0501578576462297 0.103331840779064 0.9333 0.8396 3553121 ACon1_000374 C[C@H]1CC(=O)C2=C(C1)C(O)C(O)[C@]3(O)[C@@H](O)c4c(O)cccc4C(=O)[C@@H]23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 C11 mock treatment 0.038 0.0597 0.14 0.0 0.0105 0.03 -0.065 -0.0448421423537703 -0.0923807620846468 0.0444 0.2605 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 C12 mock treatment -0.156 -0.134 -0.32 0.042 0.0525 0.14 -0.361 -0.34084214235377 -0.702180029954736 -0.5045 -0.644 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 C13 compound treatment -0.5 -0.478 -1.13 -0.36 -0.349 -0.96 -0.08 -0.0598421423537703 -0.123282752010496 -1.2752 -0.8591 3558186 ACon1_000375 CC1=C2[C@@H]([C@H]3OC(=O)C(=C)[C@@H]3[C@H](C1)OC(=O)Cc4ccc(O)cc4)C(=CC2=O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 C14 compound treatment 0.08 0.102 0.24 0.125 0.136 0.37 0.2 0.22015785764623 0.453554393272021 0.615 0.9704 3557399 ACon1_000376 OC1C=CC(O)C23OC13C(O)C=CC42Oc5cccc6cccc(O4)c56 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 C15 mock treatment 0.217 0.239 0.56 -0.143 -0.132 -0.36 0.156 0.17615785764623 0.362908556156197 0.3235 0.4251 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 C16 mock treatment 0.12 0.142 0.33 -0.167 -0.156 -0.43 -0.062 -0.0418421423537703 -0.086200364099477 -0.1056 -0.1917 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 C17 compound treatment 0.03 0.0517 0.12 0.04 0.0505 0.14 -0.046 -0.0258421423537703 -0.0532382415119046 0.1196 0.6227 3553202 ACon1_000377 CC(=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C(O)CC(OC(=O)C)/C(=C/COCC(O)C(O)C(O)C(O)CO)/C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 C18 compound treatment 0.192 0.214 0.5 -0.136 -0.125 -0.34 0.033 0.0531578576462297 0.109512238764234 0.1544 0.2493 3557463 ACon1_000378 COc1cc(oc(=O)c1)C2C3(O)CC4OC(=O)C3(O)C(C(=O)c5ccccc5)C2(O)C4O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 C19 compound treatment -1.125 -1.1 -2.6 -0.364 -0.353 -0.97 -0.071 -0.0508421423537703 -0.104741558054986 -2.1198 -0.7643 3558937 ACon1_000379 O[C@@H]1[C@@H](COC(=O)c2cc(O)c(O)c(O)c2)O[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](OC(=O)c4cc(O)c(O)c(O)c4)[C@H]1OC(=O)c5cc(O)c(O)c(O)c5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 C20 compound treatment 0.103 0.125 0.29 -0.125 -0.114 -0.31 -0.371 -0.35084214235377 -0.722781356571969 -0.4296 -0.5108 3552950 ACon1_000380 C[C@H]1[C@@H]2[C@H](OC(=O)C)C(=O)[C@@]3(C)[C@@H](CC[C@H]4/C(=C(\CCC=C(C)C)/C(=O)O)/[C@H](C[C@@]43C)OC(=O)C)[C@@]2(C)C=CC1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 C21 compound treatment -0.143 -0.121 -0.29 -0.167 -0.156 -0.43 -0.178 -0.15784214235377 -0.325175752859377 -0.6008 -0.9849 3557766 ACon1_000381 CC1=C2C/C=C(\C)/C(C/C=C(\C)/CC2OC1=O)OC3OC(CO)C(O)C(O)C3O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 C22 compound treatment 0.083 0.105 0.25 -0.087 -0.0765 -0.21 -0.237 -0.21684214235377 -0.44672357990105 -0.2371 -0.4297 3559361 ACon1_000382 C[C@@H]([C@H]1CCC2C3CC=C4C[C@H](C[C@H](O)[C@]4(C)C3CC[C@]12C)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C6CC(=C(CO)C(=O)O6)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 C23 compound treatment -0.37 -0.348 -0.82 -0.167 -0.156 -0.43 -0.217 -0.19684214235377 -0.405520926666585 -0.9555 -0.9457 3553616 ACon1_000383 CC(C)CC(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)C)[C@H]3C[C@H](O)[C@](O)(COC(=O)C)[C@H]31 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 C24 compound treatment -0.031 -0.00935 -0.02 0.063 0.0735 0.2 0.032 0.0521578576462297 0.107452106102511 0.166 0.722 3558764 ACon1_000384 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]3[C@@](C)(O)[C@H](C[C@@]31O)OC(=O)/C=C/c4ccc(OC)c(O)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 D01 compound treatment -0.2 -0.178 -0.42 -0.1 -0.0895 -0.25 0.162 0.18215785764623 0.375269352126537 -0.1675 -0.2727 3559335 ACon1_000385 COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)/C(=C\C)/C1CC(=O)OCC(CO)C3CC(OC(=O)CC4\C(=C\C)\C(OC5OC(CO)C(O)C(O)C5O)OC=C4C(=O)OC)C(C)C3COC(=O)CC6\C(=C\C)\C(OC7OC(CO)C(O)C(O)C7O)OC=C6C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 D02 compound treatment 0.077 0.0987 0.23 0.0 0.0105 0.03 -0.024 -0.0038421423537703 -0.00791532295399254 0.1461 0.6245 3552117 ACon1_000386 C/C=C\C(=O)O[C@@H]1C[C@H]2O[C@@H]3C=C(C)C(=O)C[C@]3(C)[C@]1(C)[C@@]42CO4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 D03 compound treatment 0.542 0.564 1.33 0.333 0.344 0.94 0.156 0.17615785764623 0.362908556156197 1.5201 0.9115 3554011 ACon1_000387 CC1CCC(=C(CC/C(=C\COC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)/C)C1(C)C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 D04 compound treatment 0.042 0.0637 0.15 0.208 0.219 0.6 0.917 0.93715785764623 1.93066951172761 1.5478 0.7634 3559732 ACon1_000388 CC1=C[C@H]2OC(=O)C(=C)[C@H]2C[C@@H]3[C@H]1CC[C@@]3(C)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 D05 compound treatment -0.4 -0.378 -0.89 -0.522 -0.511 -1.41 -0.375 -0.35484214235377 -0.731021887218862 -1.7473 -0.9616 3558877 ACon1_000389 C/C/1=C\CC\C(=C\[C@H]2OC(=O)C(=C)[C@@H]2[C@H](C1)OC(=O)C(=C)CO)\CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 D06 compound treatment 0.2 0.222 0.52 0.273 0.284 0.78 0.118 0.13815785764623 0.284623515010712 0.9152 0.9341 1607 ACon1_000390 CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 D07 compound treatment 0.12 0.142 0.33 0.13 0.141 0.39 -0.086 -0.0658421423537703 -0.135643547980836 0.337 0.6386 3557737 ACon1_000391 CCCCCC(OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)C=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 D08 compound treatment -0.179 -0.157 -0.37 -0.087 -0.0765 -0.21 -0.209 -0.18884214235377 -0.389039865372798 -0.5596 -0.9705 3614357 ACon1_000392 O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H]1O)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 D09 compound treatment -0.111 -0.0893 -0.21 0.16 0.171 0.47 0.057 0.0771578576462297 0.158955422645593 0.241 0.4482 3559940 ACon1_000393 COc1cc(ccc1O)C2C(CO)C(CO)Cc3cc(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 D10 compound treatment 0.0 0.0217 0.05 0.357 0.368 1.01 0.576 0.59615785764623 1.22816427407997 1.3216 0.8307 3557859 ACon1_000394 CC1(C)Oc2ccc3ccc(=O)oc3c2[C@@H](O)[C@H]1O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 D11 mock treatment -0.714 -0.692 -1.63 -0.28 -0.269 -0.74 0.147 0.16715785764623 0.344367362200687 -1.169 -0.6416 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 D12 mock treatment -0.125 -0.103 -0.24 -0.282 -0.271 -0.75 -0.114 -0.0938421423537703 -0.193327262509087 -0.6826 -0.8448 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 D13 compound treatment -0.065 -0.0433 -0.1 0.152 0.163 0.45 0.057 0.0771578576462297 0.158955422645593 0.2908 0.5996 3557863 ACon1_000395 CCC(C)C(=O)O[C@@H]1[C@H](OC(=O)C)c2c(OC1(C)C)ccc3ccc(=O)oc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 D14 compound treatment -0.593 -0.571 -1.34 -0.483 -0.472 -1.3 0.0 0.0201578576462297 0.0415278609273661 -1.5015 -0.8033 3558515 ACon1_000396 C[C@H]1Oc2c(C(CC(=O)O)c3ccccc3)c4OC(C)(C)C=Cc4c(O)c2C(=O)[C@H]1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 D15 mock treatment -0.04 -0.0183 -0.04 0.24 0.251 0.69 -0.267 -0.24684214235377 -0.508527559752748 0.0789 0.0921 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 D16 mock treatment 0.042 0.0637 0.15 0.083 0.0935 0.26 -0.125 -0.10484214235377 -0.215988721788043 0.1102 0.2996 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 D17 compound treatment -0.423 -0.401 -0.94 0.083 0.0935 0.26 -0.24 -0.21984214235377 -0.45290397788622 -0.6582 -0.6104 3559665 ACon1_000397 CCC(C[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2C3=CC(=O)[C@H]4[C@H](C)[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)c5ccccc5)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 D18 compound treatment -0.083 -0.0613 -0.14 0.143 0.154 0.42 -0.226 -0.20584214235377 -0.424062120622094 -0.0846 -0.1374 3559379 ACon1_000398 O[C@@H]1CO[C@@H](OC[C@H]2O[C@@H](OC/C=C/c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)C1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 D19 compound treatment -0.2 -0.178 -0.42 0.045 0.0555 0.15 0.258 0.27815785764623 0.573042087651971 0.1767 0.2433 3559700 ACon1_000399 CO[C@@H]1C[C@@]2(CC=C)[C@H](C)[C@H](OC2=C(OC)C1=O)c3ccc4OCOc4c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 D20 compound treatment -0.034 -0.0123 -0.03 -0.154 -0.143 -0.39 -0.029 -0.0088421423537703 -0.0182159862626089 -0.2549 -0.6441 3552828 ACon1_000400 C[C@]12CC[C@H](C[C@H]2[C@H](CCC3(O)[C@@H]4C[C@@H](CC[C@@]4(C)C=CC3=O)C(=C)C(=O)O)C(=O)C=C1)C(=C)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 D21 compound treatment -0.115 -0.0933 -0.22 0.6 0.611 1.68 -0.167 -0.14684214235377 -0.302514293580421 0.6671 0.3881 3559727 ACon1_000401 COC(=O)CC(C)CC[C@H]1C(=CC[C@H]2C(C)(C)[C@H](O)CC[C@]12C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 D22 compound treatment -0.148 -0.126 -0.3 0.111 0.122 0.33 -0.206 -0.18584214235377 -0.382859467387628 -0.1998 -0.3395 3558274 ACon1_000402 C[C@@H]1C[C@@H](OC(=O)C)C2C(C)(C)CCC[C@]2(C)[C@@]1(O)CCC3=CC(=O)OC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 D23 compound treatment 0.655 0.677 1.59 0.038 0.0485 0.13 -0.086 -0.0658421423537703 -0.135643547980836 0.9177 0.5725 3553349 ACon1_000403 CC(=O)O[C@H]1CC(=C2[C@@H]3OC(=O)C(=C)[C@@H]3CC[C@@]2(C)C1)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 D24 compound treatment -0.595 -0.573 -1.35 -0.093 -0.0825 -0.23 -0.444 -0.42384214235377 -0.873171040877768 -1.4136 -0.8712 3554883 ACon1_000404 COc1cc(ccc1O)c2cc(=O)c3c(O)c(OC)c(O)c(OC)c3o2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 E01 mock treatment -0.837 -0.815 -1.92 0.0 0.0105 0.03 -0.176 -0.15584214235377 -0.32105548753593 -1.276 -0.6561 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 E02 mock treatment 0.074 0.0957 0.23 0.087 0.0975 0.27 -0.133 -0.11284214235377 -0.232469783081829 0.1504 0.3581 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 E03 compound treatment 0.261 0.283 0.66 0.0 0.0105 0.03 -0.111 -0.0908421423537703 -0.187146864523917 0.2926 0.4232 3557985 ACon1_000405 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](OCC3OC(Oc4c(oc5cc(O)cc(O)c5c4=O)c6ccc(O)c(O)c6)C(O)C(O)C3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 E04 compound treatment 0.231 0.253 0.59 -0.048 -0.0375 -0.1 -0.258 -0.23784214235377 -0.489986365797239 8.0E-4 0.0011 3557740 ACon1_000406 COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@@H]3[C@@H]4O[C@]4(CO)[C@@H]5[C@H]3C=CO[C@H]5O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)[C@@H]2OC(=O)C)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 E05 compound treatment -0.115 -0.0933 -0.22 -0.19 -0.179 -0.49 -0.172 -0.15184214235377 -0.312814956889037 -0.5921 -0.949 3558077 ACon1_000407 O[C@H]1[C@H](O)[C@@H](COC(=O)/C=C/c2ccc(O)c(O)c2)O[C@@H](OCCc3ccc(O)c(O)c3)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 E06 compound treatment 0.182 0.204 0.48 -0.19 -0.179 -0.49 -0.086 -0.0658421423537703 -0.135643547980836 -0.0864 -0.1233 3558242 ACon1_000408 COc1cc2c(=O)c(coc2cc1O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c4ccc(O)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 E07 compound treatment -0.381 -0.359 -0.85 -0.409 -0.398 -1.09 -0.346 -0.32584214235377 -0.671278040028887 -1.5077 -0.9806 1524104 ACon1_000409 Oc1cc(O)c2C(=O)CC(Oc2c1)c3ccc(O)c(O)c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 E08 compound treatment -0.25 -0.228 -0.54 -0.071 -0.0605 -0.17 0.179 0.19915785764623 0.410291607375832 -0.1692 -0.243 2060441 ACon1_000410 OC(=O)c1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 E09 mock treatment 7.304 7.33 4.45 0.435 0.446 1.22 0.0 0.0201578576462297 0.0415278609273661 3.2999 0.715 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 E10 mock treatment -0.087 -0.0653 -0.15 0.0 0.0105 0.03 0.655 0.67515785764623 1.39091475435611 0.731 0.5223 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 E11 compound treatment 0.217 0.239 0.56 -0.19 -0.179 -0.49 -0.182 -0.16184214235377 -0.33341628350627 -0.153 -0.187 3614358 ACon1_000411 C[C@H]1CCC[C@@H](O)CC(=O)c2c(O)cc(O)cc2CC(=O)O1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 E12 compound treatment 0.0 0.0217 0.05 0.091 0.102 0.28 -0.175 -0.15484214235377 -0.318995354874207 0.0063 0.0148 3553963 ACon1_000412 CC1CC(=O)C2=C(C1)C3OC3C4(O)C(O)c5c(O)cccc5C(=O)C24 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 E13 compound treatment 0.489 0.511 1.2 -0.043 -0.0325 -0.09 0.129 0.14915785764623 0.307284974289669 0.8195 0.6592 2565 ACon1_000413 COC1=CC(=O)OC1(O)C(=C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 E14 compound treatment -0.222 -0.2 -0.47 -0.292 -0.281 -0.77 -0.357 -0.33684214235377 -0.693939499307843 -1.1193 -0.981 3554186 ACon1_000414 CCC(O)CC1CCC(O1)C(C)C(=O)OC(C)CC2CCC(O2)C(C)C(=O)OC(C)CC3CCC(O3)C(C)C(=O)OC(C)CC4CCC(O4)C(C)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 E15 compound treatment -0.167 -0.145 -0.34 -0.2 -0.189 -0.52 -0.172 -0.15184214235377 -0.312814956889037 -0.6786 -0.9736 3614360 ACon1_000415 COC1CC(=O)C2(C3C(CC(C)C)NC2=O)C(C=C(C)C3C)/C=C(\C)/CCC(O)C1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 E16 compound treatment 1.0 1.02 2.4 0.15 0.161 0.44 -0.208 -0.18784214235377 -0.386979732711075 1.4189 0.5735 3559688 ACon1_000416 COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc3ccc(O)c(OC)c3)cc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 E17 mock treatment -0.066 -0.0443 -0.1 -0.045 -0.0345 -0.09 0.063 0.0831578576462297 0.171316218615932 -0.016 -0.0721 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 E18 mock treatment -0.227 -0.205 -0.48 -0.048 -0.0375 -0.1 -0.083 -0.0628421423537703 -0.129463149995666 -0.4131 -0.809 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 E19 compound treatment -0.909 -0.887 -2.09 -0.5 -0.489 -1.34 -0.593 -0.57284214235377 -1.18013080747454 -2.663 -0.9686 3557588 ACon1_000417 CC(=CCc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(CC=C(C)C)c1C(O)C(=O)O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 E20 compound treatment -0.619 -0.597 -1.41 -0.333 -0.322 -0.89 -0.069 -0.0488421423537703 -0.10062129273154 -1.381 -0.8298 3557280 ACon1_000418 C[C@H]1CC/C=C(\C)/[C@@H](O)/C=C/[C@@](C)(O)\C=C\C(=O)O[C@@H]1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 E21 compound treatment 12.192 12.2 4.78 15.81 15.8 5.74 14.893 14.9131578576462 4.27663088250839 8.5383 0.9925 3557796 ACon1_000419 C/C(=C\CC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C=C)/CC[C@H](O)C(C)(C)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 E22 compound treatment -0.143 -0.121 -0.29 -0.048 -0.0375 -0.1 0.0 0.0201578576462297 0.0415278609273661 -0.2003 -0.6538 3554684 ACon1_000420 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C=C)[C@@H]1C[C@H]3N(CCc4cc(O)c(O)cc34)C(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 E23 compound treatment -0.125 -0.103 -0.24 -0.227 -0.216 -0.59 0.129 0.14915785764623 0.307284974289669 -0.3063 -0.4301 3557854 ACon1_000421 C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)C5CC[C@]43C)C2[C@]1(C)O)C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 E24 compound treatment -0.208 -0.186 -0.44 -0.042 -0.0315 -0.09 0.025 0.0451578576462297 0.0930311774704479 -0.2493 -0.5462 3559947 ACon1_000422 COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]3[C@@](C)(O)[C@H](C[C@@]31O)OC(=O)/C=C\c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 F01 mock treatment 0.095 0.117 0.27 -0.167 -0.156 -0.43 0.138 0.15815785764623 0.325826168245178 0.0984 0.1625 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 F02 mock treatment 0.077 0.0987 0.23 0.087 0.0975 0.27 -0.125 -0.10484214235377 -0.215988721788043 0.164 0.3951 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 F03 compound treatment 0.136 0.158 0.37 0.0 0.0105 0.03 0.0 0.0201578576462297 0.0415278609273661 0.2548 0.6808 3558066 ACon1_000423 C[C@@H]1O[C@@H](O[C@@H]2[C@@H]3O[C@]3(CO)[C@@H]4[C@H]2C=CO[C@H]4O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H](OC(=O)/C=C/c6ccccc6)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 F04 compound treatment 0.115 0.137 0.32 0.136 0.147 0.4 0.188 0.20815785764623 0.428832801331342 0.6657 0.993 3559407 ACon1_000424 CC1=C2CC([C@@H](O)CC2(C)CCC1)C(=C)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 F05 compound treatment -0.077 -0.0553 -0.13 0.048 0.0585 0.16 0.207 0.22715785764623 0.467975321904084 0.2879 0.5626 3559280 ACon1_000425 COc1cc(cc(OC)c1O)c2cc(=O)c3c(O)c(OC)c(OC)cc3o2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 F06 compound treatment 0.048 0.0697 0.16 0.0 0.0105 0.03 -0.094 -0.0738421423537703 -0.152124609274622 0.0235 0.1042 3555180 ACon1_000426 COc1ccc(CCc2cc(OC)cc(=O)o2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 F07 compound treatment 0.0 0.0217 0.05 -0.095 -0.0845 -0.23 0.429 0.44915785764623 0.925324772806651 0.4297 0.4498 3559863 ACon1_000427 CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC4=NCCc5cc(OC)c(OC)cc45 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 F08 compound treatment 0.045 0.0667 0.16 0.333 0.344 0.94 -0.115 -0.0948421423537703 -0.195387395170811 0.5227 0.5352 3553794 ACon1_000428 CC[C@H](C)/C=C(\C)/C=C/C(=O)Cc1cc(O)c(C)c(O)c1C=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 F09 mock treatment 0.091 0.113 0.27 0.042 0.0525 0.14 -0.119 -0.0988421423537703 -0.203627925817704 0.1188 0.3263 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 F10 mock treatment 0.087 0.109 0.26 0.0 0.0105 0.03 -0.429 -0.40884214235377 -0.842269050951919 -0.322 -0.3656 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 F11 compound treatment -0.087 -0.0653 -0.15 0.045 0.0555 0.15 -0.024 -0.0038421423537703 -0.00791532295399254 -0.0052 -0.024 3554484 ACon1_000429 CN1C(=O)c2ccccc2NC(=O)[C@@]31O[C@@H]3c4cccc(O)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 F12 compound treatment 0.308 0.33 0.78 0.333 0.344 0.94 0.512 0.53215785764623 1.09631578372968 1.6257 0.9904 3557861 ACon1_000430 CC(=CC(=O)O[C@@H]1[C@H](OC(=O)C)c2c(OC1(C)C)ccc3ccc(=O)oc23)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 F13 compound treatment -0.043 -0.0213 -0.05 -0.087 -0.0765 -0.21 0.259 0.27915785764623 0.575102220313694 0.1818 0.2959 2060491 ACon1_000431 CC(C)CC(=O)O[C@@H]1[C@H](OC(=O)C)c2c(OC1(C)C)ccc3ccc(=O)oc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 F14 compound treatment -0.556 -0.534 -1.26 -0.259 -0.248 -0.68 -0.437 -0.41684214235377 -0.858750112245705 -1.6157 -0.9684 3552813 ACon1_000432 C[C@@H]1Oc2c(C(CC(=O)O)c3ccccc3)c4OC(C)(C)C=Cc4c(O)c2C(=O)[C@H]1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 F15 compound treatment 0.391 0.413 0.97 0.455 0.466 1.28 0.406 0.42615785764623 0.877941721587016 1.8059 0.9867 3553624 ACon1_000433 CC(C)CC(=O)O[C@H]1C(CC2O[C@]2(C)C1=O)C(=C)C(=O)/C=C/C(C)(C)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 F16 compound treatment 0.36 0.382 0.9 0.348 0.359 0.99 0.026 0.0461578576462297 0.0950913101321712 1.1421 0.8546 3557942 ACon1_000434 CC1CCC2(C)C(CC(=O)C=C2C)C1(C)CC/C(=C\C(=O)O)/C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 F17 mock treatment -0.087 -0.0653 -0.15 -0.143 -0.132 -0.36 -0.2 -0.17984214235377 -0.370498671417289 -0.5128 -0.9468 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 F18 mock treatment 0.043 0.0647 0.15 0.0 0.0105 0.03 -0.13 -0.10984214235377 -0.22628938509666 -0.0261 -0.0952 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 F19 compound treatment 0.087 0.109 0.26 -0.053 -0.0425 -0.12 -0.097 -0.0768421423537703 -0.158305007259792 -0.0112 -0.0347 3559629 ACon1_000435 C/C=C(/C)\C(=O)O[C@H]1C[C@@](C)(O)C(=O)[C@@H](OC(=O)/C(=C\C)/C)[C@@]2(C)CC[C@@](O)(C(C)C)[C@H]12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 F20 compound treatment -0.043 -0.0213 -0.05 0.083 0.0935 0.26 0.211 0.23115785764623 0.476215852550977 0.3944 0.7256 3554672 ACon1_000436 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C/C)/[C@@H]1CC(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 F21 compound treatment 0.043 0.0647 0.15 0.227 0.238 0.65 0.489 0.50915785764623 1.04893273251005 1.0703 0.8598 3559533 ACon1_000437 C[C@H]1C[C@H]2OC(=O)C(=C)[C@H]2CC3=C(C)C(=O)C[C@@H]13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 F22 compound treatment -0.083 -0.0613 -0.14 0.095 0.106 0.29 -0.389 -0.36884214235377 -0.759863744482988 -0.3546 -0.4293 3558196 ACon1_000438 C[C@@H]1O[C@@H](O[C@@H]2[C@@H]3O[C@]3(CO)[C@@H]4[C@H]2C=CO[C@H]4O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](OC(=O)/C=C/c6ccc(O)c(O)c6)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 F23 compound treatment -0.739 -0.717 -1.69 -0.429 -0.418 -1.15 -0.477 -0.45684214235377 -0.941155418714636 -2.1815 -0.9702 3559742 ACon1_000439 C/C=C(/C)\C(=O)O[C@H]1C=C(CO)C(=O)[C@H](OC(=O)\C(=C\CO)\C)[C@H]1C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 F24 compound treatment 0.259 0.281 0.66 0.421 0.432 1.19 0.171 0.19115785764623 0.393810546082046 1.2932 0.9151 1003829 ACon1_000440 CCCCCCC(O)CC=CCCCCCCCC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 G01 compound treatment -1.278 -1.26 -2.96 -0.273 -0.262 -0.72 -0.44 -0.41984214235377 -0.864930510230875 -2.6221 -0.829 3557821 ACon1_000441 OC[C@@]1(O)CO[C@H](OC[C@H]2O[C@@H](OC(CCCCc3ccc(O)cc3)CCc4ccc(O)cc4)[C@H](O[C@H]5OC[C@](O)(CO)[C@H]5O)[C@@H](O)[C@@H]2O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 G02 compound treatment -0.68 -0.658 -1.55 -0.043 -0.0325 -0.09 -0.581 -0.56084214235377 -1.15540921553386 -1.6127 -0.8338 1119359 ACon1_000442 COc1cc2ccc(=O)oc2c(O)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 G03 mock treatment 0.043 0.0647 0.15 0.318 0.329 0.9 0.119 0.13915785764623 0.286683647672436 0.7745 0.8074 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 G04 mock treatment -0.08 -0.0583 -0.14 0.125 0.136 0.37 -0.05 -0.0298421423537703 -0.0614787721587977 0.1003 0.2497 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 G05 compound treatment -0.212 -0.19 -0.45 -0.25 -0.239 -0.66 -0.171 -0.15084214235377 -0.310754824227314 -0.8178 -0.9572 3557908 ACon1_000443 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C/C)/[C@@H]1CC(=O)OCCc3ccc(O)c(O)c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 G06 compound treatment 0.167 0.189 0.44 -0.174 -0.163 -0.45 -0.083 -0.0628421423537703 -0.129463149995666 -0.0778 -0.1207 3552802 ACon1_000444 C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(coc3c2)c4ccc(O)cc4)[C@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 G07 compound treatment -1.161 -1.14 -2.68 -0.5 -0.489 -1.34 -0.073 -0.0528421423537703 -0.108861823378433 -2.3868 -0.7954 3558163 ACon1_000445 CC1(C)O[C@@]2(C)CC[C@@H]1CC2OC3OC(CO)C(O)C(O)C3O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 G08 compound treatment 0.0 0.0217 0.05 -0.043 -0.0325 -0.09 -0.265 -0.24484214235377 -0.504407294429302 -0.3133 -0.6086 3614356 ACon1_000446 COc1c(O)cc2C(O)C(C)OC(=O)c3c(O)c(OC)c(O)c(O)c3C(O)C(C)OC(=O)c2c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 G09 compound treatment -0.037 -0.0153 -0.04 -0.222 -0.211 -0.58 -0.14 -0.11984214235377 -0.246890711713892 -0.4988 -0.7889 1658516 ACon1_000447 CC(C)(O)C(O)COc1c2ccoc2cc3oc(=O)ccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 G10 compound treatment -0.102 -0.0803 -0.19 -0.08 -0.0695 -0.19 0.051 0.0711578576462297 0.146594626675253 -0.1347 -0.4401 3614362 ACon1_000448 CC(=CCC/C(=C/CCC1(C)Oc2c3CN(C(CCC(=O)O)C(=O)O)C(=O)c3cc(O)c2CC1O)/C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 G11 compound treatment -0.276 -0.254 -0.6 -0.16 -0.149 -0.41 -0.231 -0.21084214235377 -0.43436278393071 -0.8333 -0.9853 3553707 ACon1_000449 CC(CCC1C(C)(O)C(=O)C=C2C(C)(C)CCCC12C)CC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 G12 compound treatment 0.364 0.386 0.91 0.057 0.0675 0.19 0.135 0.15515785764623 0.319645770260008 0.8155 0.8324 3554773 ACon1_000450 COc1c(O)ccc2oc3c(OC)c4OC5(C)CCCC(O5)c4c(O)c3c(=O)c12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 G13 compound treatment -0.795 -0.773 -1.82 -0.304 -0.293 -0.81 -0.2 -0.17984214235377 -0.370498671417289 -1.7298 -0.8546 3553974 ACon1_000451 CC1CC(=O)OC(C)C(O)/C=C/C(=O)OC(C)C(O)/C=C/C(=O)O1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 G14 compound treatment -0.269 -0.247 -0.58 0.0 0.0105 0.03 -0.213 -0.19284214235377 -0.397280396019691 -0.5486 -0.778 3555129 ACon1_000452 COc1ccc(cc1)C2(O)C(O)C(=O)Nc3ccccc32 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 G15 compound treatment 0.13 0.152 0.36 0.0 0.0105 0.03 0.386 0.40615785764623 0.83673906835255 0.7058 0.7755 3557302 ACon1_000453 CC(=O)NCCc1ccc(O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 G16 compound treatment 0.292 0.314 0.74 0.125 0.136 0.37 0.435 0.45515785764623 0.93768556877699 1.1824 0.946 3559689 ACon1_000454 CO[C@H]1C[C@@H]2N3CC(O)[C@@]2(C=C1)c4cc5OCOc5cc4C3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 G17 compound treatment 0.045 0.0667 0.16 -0.136 -0.125 -0.34 -0.105 -0.0848421423537703 -0.174786068553578 -0.2094 -0.5021 3557386 ACon1_000455 CC1CCCC2OC2C(=O)c3c(O)cc(O)cc3CC(=O)O1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 G18 compound treatment 0.259 0.281 0.66 0.045 0.0555 0.15 0.265 0.28515785764623 0.587463016284034 0.8085 0.9015 3553155 ACon1_000456 C[C@H]1O[C@H](C[C@@H](O)[C@@H]1O)O[C@@H]2[C@@H](C)O[C@H](C[C@H]2O)c3ccc4C(=O)C5=C(C=C[C@]6(O)C[C@@](C)(O)CC(=O)[C@]56O)C(=O)c4c3O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 G19 mock treatment -0.467 -0.445 -1.05 -0.273 -0.262 -0.72 -0.072 -0.0518421423537703 -0.10680169071671 -1.0829 -0.8484 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 G20 mock treatment -0.175 -0.153 -0.36 -0.13 -0.119 -0.33 -0.206 -0.18584214235377 -0.382859467387628 -0.6188 -0.998 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 G21 compound treatment 0.179 0.201 0.47 0.154 0.165 0.45 0.111 0.13115785764623 0.27020258637865 0.6896 0.975 3554304 ACon1_000457 CCCCCCCCCCC1C(=O)OC(C(=O)O)C1(O)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 G22 compound treatment 0.192 0.214 0.5 -0.08 -0.0695 -0.19 -0.212 -0.19184214235377 -0.395220263357968 -0.0482 -0.0722 1059159 ACon1_000458 COC(=O)C1=COC(C)C2CN3CCC4(C3CC21)C(=O)Nc5ccccc54 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 G23 compound treatment -0.846 -0.824 -1.94 -0.458 -0.447 -1.23 -0.388 -0.36784214235377 -0.757803611821265 -2.267 -0.9376 3557966 ACon1_000459 CC(=CCc1c(O)ccc2c(=O)c(coc12)c3ccc(O)cc3)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 G24 compound treatment 0.029 0.0507 0.12 -0.179 -0.168 -0.46 -0.211 -0.19084214235377 -0.393160130696245 -0.4254 -0.6874 3554685 ACon1_000460 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]3[C@@H]1[C@H](O)C[C@]3(C)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 H01 compound treatment 0.324 0.346 0.81 0.367 0.378 1.04 -0.056 -0.0358421423537703 -0.0738395681291373 1.0258 0.777 3559300 ACon1_000461 C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC[C@@H]6C7[C@@](C)(O)[C@@H](CC=C(C)C)O[C@@]7(O)[C@H](O)[C@]65C)C3(C)C)O[C@H](CO)[C@H](O)[C@@H]2O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 H02 compound treatment -0.552 -0.53 -1.25 -0.3 -0.289 -0.8 -0.364 -0.34384214235377 -0.708360427939906 -1.5885 -0.9683 3559819 ACon1_000462 C/C=C(\C)/C(=O)O[C@@H]1C[C@@](C)(O)C(=O)C[C@@H](O)\C(=C\[C@H]2OC(=O)C(=C)[C@@H]21)\C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 H03 mock treatment 0.115 0.137 0.32 0.0 0.0105 0.03 0.069 0.0891578576462297 0.183677014586272 0.3084 0.8304 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 H04 mock treatment -0.04 -0.0183 -0.04 -0.148 -0.137 -0.38 -0.129 -0.10884214235377 -0.224229252434936 -0.3724 -0.8439 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 H05 compound treatment -0.708 -0.686 -1.61 -0.593 -0.582 -1.6 -0.687 -0.66684214235377 -1.37378327767652 -2.6494 -0.9974 3557937 ACon1_000463 COc1ccc(cc1)c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3c2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 H06 compound treatment 0.13 0.152 0.36 0.524 0.535 1.47 -0.083 -0.0628421423537703 -0.129463149995666 0.9792 0.6455 3559369 ACon1_000464 CC(=C)C1CCC2(CCC3(C)C(CCC4C5(C)C(C=O)C(O)C(C)(C)C5CCC43C)C12)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 H07 compound treatment -0.148 -0.126 -0.3 -0.136 -0.125 -0.34 -0.273 -0.25284214235377 -0.520888355723088 -0.6714 -0.9705 3059949 ACon1_000465 CC(=O)NCCc1c[nH]c2ccccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 H08 compound treatment -0.1 -0.0783 -0.18 -0.033 -0.0225 -0.06 0.257 0.27715785764623 0.570981954990248 0.1876 0.3111 3553802 ACon1_000466 CC[C@H](C)/C=C(\C)/C=C/C1=CC2=CC(=O)[C@]3(C)OC(=O)[C@H]([C@@H]3C2=CO1)C(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 H09 compound treatment 3.962 3.98 3.95 0.036 0.0465 0.13 -0.097 -0.0768421423537703 -0.158305007259792 2.2607 0.5721 3553991 ACon1_000467 Cc1cc(O)c(Oc2cc(C)cc(O)c2O)c(O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 H10 compound treatment -0.429 -0.407 -0.96 0.107 0.118 0.32 -0.162 -0.14184214235377 -0.292213630271804 -0.5355 -0.5087 3557512 ACon1_000468 COc1cc(cc(OC)c1O)C(=O)OCC2(O)COC(OCC3OC(Oc4c(OC)cc(CO)cc4OC)C(O)C(O)C3O)C2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 H11 compound treatment -0.6 -0.578 -1.36 -0.308 -0.297 -0.82 -0.543 -0.52284214235377 -1.07712417438837 -1.8793 -0.9797 3557927 ACon1_000469 CCC/C=C/1\OC(=O)C2=C1CCC(O)C2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 H12 compound treatment -0.25 -0.228 -0.54 -0.2 -0.189 -0.52 -0.021 -8.42142353770302E-4 -0.00173492496882272 -0.6117 -0.8177 3558562 ACon1_000470 COc1cc2ccc(=O)oc2cc1OCC=C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 H13 compound treatment 0.448 0.47 1.1 0.643 0.654 1.8 0.108 0.12815785764623 0.26402218839348 1.8271 0.8599 3554565 ACon1_000471 COC(=O)[C@]12C(=O)C(C)C(=O)[C@]2(C)C(=C[C@H]3[C@]4(C)CC[C@H](OC(=O)C)C(C)(C)[C@H]4CC[C@@]31C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 H14 compound treatment -0.444 -0.422 -0.99 0.161 0.172 0.47 0.0 0.0201578576462297 0.0415278609273661 -0.2775 -0.2522 3558607 ACon1_000472 COc1c2CC(Oc2cc3oc(CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(=O)c13)C(C)(C)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 H15 compound treatment -0.607 -0.585 -1.38 -0.464 -0.453 -1.25 -0.448 -0.42784214235377 -0.881411571524661 -2.0233 -0.9843 3555928 ACon1_000473 Oc1cc2O/C(=C\c3cc(O)c(O)c(O)c3)/C(=O)c2c(O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 H16 compound treatment 0.0 0.0217 0.05 -0.037 -0.0265 -0.07 -0.115 -0.0948421423537703 -0.195387395170811 -0.1254 -0.5842 3554273 ACon1_000474 CCCCCC[C@H](O)[C@@H]1C[C@@H](O)C2=C(O1)[C@@H](O)CCC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 H17 compound treatment -0.615 -0.593 -1.4 -1.0 -0.989 -2.72 -0.76 -0.73984214235377 -1.52417296198232 -3.2555 -0.9533 3554214 ACon1_000475 CCCC#CC#CCCCCCCCCCCC(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 H18 compound treatment -0.174 -0.152 -0.36 -0.083 -0.0725 -0.2 -0.171 -0.15084214235377 -0.310754824227314 -0.5013 -0.9744 3554824 ACon1_000476 COc1cc(=O)oc(c1C)[C@@]2(C)O[C@H]2/C(=C\C(=C\[C@@]3(C)O[C@@H](C)[C@]4(C)OC43)\C)/C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 H19 mock treatment -0.037 -0.0153 -0.04 -0.045 -0.0345 -0.09 -0.103 -0.0828421423537703 -0.170665803230131 -0.174 -0.8769 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 H20 mock treatment -0.222 -0.2 -0.47 -0.276 -0.265 -0.73 -0.241 -0.22084214235377 -0.454964110547943 -0.9559 -0.975 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 H21 compound treatment 0.077 0.0987 0.23 -1.192 -1.18 -3.25 -1.806 -1.78584214235377 -3.67907172614487 -3.8644 -0.7867 3559440 ACon1_000477 COc1c(OC)c2c(C)cccc2oc1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 H22 compound treatment -0.226 -0.204 -0.48 -0.6 -0.589 -1.62 -0.694 -0.67384214235377 -1.38820420630859 -2.0141 -0.9211 3553645 ACon1_000478 CC(C)CC1NC(=O)C23C1C(C)C(=CC3/C=C(\C)/CCC(O)C(O)/C=C/C2=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 H23 compound treatment -0.276 -0.254 -0.6 0.222 0.233 0.64 -0.314 -0.29384214235377 -0.605353794853742 -0.326 -0.3063 3553179 ACon1_000479 CC(=C)C(=O)O[C@H]1CC(=C)C2C[C@H](O)[C@](O)(CO)C2[C@H]3OC(=O)C(=C)[C@@H]31 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 H24 compound treatment 0.139 0.161 0.38 0.088 0.0985 0.27 0.059 0.0791578576462297 0.163075687969039 0.4687 0.9513 3558419 ACon1_000480 CC(=O)O[C@H]1C(=C)C2C[C@]31CCC4[C@@](C)(CCC[C@@]4(C)C3CC2)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 I01 compound treatment -0.871 -0.849 -2.0 -0.636 -0.625 -1.72 -0.567 -0.54684214235377 -1.12656735826973 -2.7962 -0.9756 3557823 ACon1_000481 OC[C@H]1O[C@@H](OC(CCCCc2ccc(O)cc2)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 I02 compound treatment -1.654 -1.63 -3.84 -1.083 -1.07 -2.95 -0.307 -0.28684214235377 -0.590932866221679 -4.2596 -0.8735 3558086 ACon1_000482 CC1(C)OC2(C)CCC1CC2OC3OC(COC(=O)c4cc(O)c(O)c(O)c4)C(O)C(O)C3O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 I03 compound treatment 0.0 0.0217 0.05 -0.095 -0.0845 -0.23 -0.407 -0.38684214235377 -0.796946132394007 -0.5647 -0.679 3557594 ACon1_000483 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](OC[C@H]3O[C@@H](Oc4c(oc5cc(O)cc(O)c5c4=O)c6ccc(O)cc6)[C@H](O)[C@@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 I04 compound treatment -0.179 -0.157 -0.37 -0.048 -0.0375 -0.1 -0.2 -0.17984214235377 -0.370498671417289 -0.487 -0.9125 3554871 ACon1_000484 COc1cc(cc2OCOc21)[C@H](OC(=O)/C(=C\C)/C)[C@@H](C)OC(=O)[C@](C)(O)[C@H](C)OC(=O)/C(=C\C)/C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 I05 mock treatment 0.13 0.152 0.36 0.19 0.201 0.55 0.1 0.12015785764623 0.247541127099694 0.667 0.9508 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 I06 mock treatment 0.0 0.0217 0.05 0.19 0.201 0.55 0.7 0.72015785764623 1.48362072413366 1.2041 0.7604 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 I07 compound treatment -0.227 -0.205 -0.48 -0.15 -0.139 -0.38 0.036 0.0561578576462297 0.115692636749404 -0.4333 -0.6907 3554216 ACon1_000485 CCCC(=O)O[C@@H]1C[C@@](C)(OC(=O)C)C2C[C@H](OC(=O)/C(=C/C)/C)C(=C2[C@H]3OC(=O)[C@](C)(O)[C@@]31O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 I08 compound treatment 0.0 0.0217 0.05 0.136 0.147 0.4 -0.074 -0.0538421423537703 -0.110921956040156 0.1978 0.4702 3558194 ACon1_000486 CC(=O)O[C@@]1(C)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 I09 compound treatment 0.182 0.204 0.48 0.15 0.161 0.44 0.414 0.43415785764623 0.894422782880802 1.0477 0.9469 3553540 ACon1_000487 CC(C)C(NC=O)C(=O)OCC(O)C(O)C(O)C(O)COC(=O)C(NC=O)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 I10 compound treatment 0.227 0.249 0.58 0.048 0.0585 0.16 0.333 0.35315785764623 0.727552037281216 0.8506 0.898 3552799 ACon1_000488 C[C@@H]1O[C@@H](OC(=O)Cc2ccccc2)[C@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 I11 compound treatment -0.333 -0.311 -0.73 -0.333 -0.322 -0.89 -0.312 -0.29184214235377 -0.601233529530296 -1.2815 -0.9879 3553147 ACon1_000489 C[C@H]1CCC[C@H]2C[C@@]3(O)OC(=O)C(=C3C[C@]12C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 I12 compound treatment 0.04 0.0617 0.15 0.0 0.0105 0.03 0.333 0.35315785764623 0.727552037281216 0.5205 0.7011 3554781 ACon1_000490 COc1c2C(=O)OCc2c(C)c3OC4(C)CC(O)C(C(C)(C)O)C(C)(CCC(=O)O)C4Cc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 I13 compound treatment -0.828 -0.806 -1.9 -0.114 -0.103 -0.28 -0.058 -0.0378421423537703 -0.0779598334525839 -1.3043 -0.6794 3559698 ACon1_000491 C[C@H]1C[C@@]2(O)[C@H]([C@H]1O)[C@@H](O)C(=C)[C@H](O)C[C@H]3[C@@H](/C=C(\C)/C2=O)C3(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 I14 compound treatment 0.115 0.137 0.32 0.0 0.0105 0.03 0.0 0.0201578576462297 0.0415278609273661 0.2263 0.6954 3614364 ACon1_000492 CC1OC(=O)C23C(=C)C4(C)OC(=O)C31OC4C5=C(CO)C6(CCC52C)C(O)CC(=O)OC6(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 I15 compound treatment -0.5 -0.478 -1.13 0.12 0.131 0.36 -0.25 -0.22984214235377 -0.473505304503453 -0.716 -0.5627 3553199 ACon1_000493 CC(=CCc1ccc(Oc2c(O)cc(C)cc2CO)c(C(=O)O)c1O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 I16 compound treatment -0.16 -0.138 -0.33 -0.19 -0.179 -0.49 -0.244 -0.22384214235377 -0.461144508533113 -0.7388 -0.9858 3185114 ACon1_000494 CC[C@]1(C=CCN2CC[C@]3([C@H]4N(C)c5cc(OC)ccc53)[C@@H]21)[C@@H](OC(=O)C)[C@]4(O)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 I17 compound treatment -0.04 -0.0183 -0.04 0.087 0.0975 0.27 0.0 0.0201578576462297 0.0415278609273661 0.1538 0.56 3559677 ACon1_000495 C/C(=C\C(=O)O)/CC[C@H]1C(=C)CCC2[C@](C)(CCC[C@]12C)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 I18 compound treatment 0.333 0.355 0.83 0.211 0.222 0.61 -0.355 -0.33484214235377 -0.689819233984396 0.4349 0.3502 804 ACon1_000496 COc1c(C)c2COC(=O)c2c(O)c1C/C=C(\C)/CCC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 I19 compound treatment -0.043 -0.0213 -0.05 -0.095 -0.0845 -0.23 0.625 0.64515785764623 1.32911077450441 0.6044 0.4476 3557626 ACon1_000497 COc1ccc(CCC(=O)O)c(O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 I20 compound treatment -0.154 -0.132 -0.31 -0.409 -0.398 -1.09 -0.25 -0.22984214235377 -0.473505304503453 -1.0852 -0.8803 3557415 ACon1_000498 COC(=O)C[C@@H]1C[C@@H](C)C2C([C@@H]1O)C(=O)c3c(O)c4C5CC(O)C(O)(C(C)O5)c4c(O)c3C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 I21 mock treatment -0.364 -0.342 -0.81 0.05 0.0605 0.17 -0.178 -0.15784214235377 -0.325175752859377 -0.5567 -0.6295 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 I22 mock treatment 0.227 0.249 0.58 -0.1 -0.0895 -0.25 -0.167 -0.14684214235377 -0.302514293580421 0.0212 0.0301 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 I23 compound treatment -0.16 -0.138 -0.33 -0.32 -0.309 -0.85 -0.349 -0.32884214235377 -0.677458438014057 -1.07 -0.9428 3557848 ACon1_000499 O[C@@H]1[C@@H](O)[C@H](Oc2c(oc3cc(O)cc(O)c3c2=O)c4ccc(O)cc4)O[C@@H]([C@H]1O)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 I24 compound treatment -0.286 -0.264 -0.62 -0.217 -0.206 -0.57 -0.265 -0.24484214235377 -0.504407294429302 -0.9778 -0.9964 3557958 ACon1_000500 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C3C1CCC3(C)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 J01 compound treatment 0.814 0.836 1.97 0.042 0.0525 0.14 0.028 0.0481578576462297 0.0992115754556177 1.2756 0.6463 3554282 ACon1_000501 CCCCCCC(O)CCCCCC/C=C/[C@H](OC(=O)C)[C@@H](O)[C@H](O)[C@H](N)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 J02 compound treatment 1.034 1.06 2.44 0.464 0.475 1.3 1.125 1.14515785764623 2.22594092979064 3.4487 0.9706 831700 ACon1_000502 CC(O)(CC(=O)O)CC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 J03 compound treatment -0.042 -0.0203 -0.05 0.0 0.0105 0.03 -0.229 -0.20884214235377 -0.430242518607264 -0.2593 -0.5977 3559146 ACon1_000503 C[C@@H]1O[C@@H](O[C@@H]2[C@@H]3O[C@]3(CO)[C@@H]4[C@H]2C=CO[C@H]4O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](OC(=O)/C=C/c6ccccc6)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 J04 compound treatment 0.231 0.253 0.59 0.13 0.141 0.39 -0.032 -0.0118421423537703 -0.0243963842477787 0.552 0.7784 3559332 ACon1_000504 CC1C2CCC3(C)C(O)CC=C(C)C3C2OC1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 J05 mock treatment -0.08 -0.0583 -0.14 -0.238 -0.227 -0.62 -0.062 -0.0418421423537703 -0.086200364099477 -0.4898 -0.7587 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 J06 mock treatment -0.091 -0.0693 -0.16 0.238 0.249 0.68 -0.231 -0.21084214235377 -0.43436278393071 0.0493 0.0597 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 J07 compound treatment -0.042 -0.0203 -0.05 -0.143 -0.132 -0.36 0.034 0.0541578576462297 0.111572371425957 -0.1733 -0.4518 3559937 ACon1_000505 C[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CCC6=C5CC[C@]7(CCC(C)(C)C[C@@H]67)C(=O)O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)C3(C)C)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 J08 compound treatment -0.261 -0.239 -0.56 -0.136 -0.125 -0.34 -0.25 -0.22984214235377 -0.473505304503453 -0.7975 -0.9816 3558531 ACon1_000506 O[C@H]1[C@@H](C[C@](C[C@H]1OC(=O)/C=C/c2ccc(O)c(O)c2)(OC(=O)/C=C/c3ccc(O)c(O)c3)C(=O)O)OC(=O)/C=C/c4ccc(O)c(O)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 J09 compound treatment -0.458 -0.436 -1.03 -0.16 -0.149 -0.41 0.2 0.22015785764623 0.453554393272021 -0.5679 -0.4752 2060122 ACon1_000507 CC1(C)Oc2cc3oc(=O)ccc3cc2C=C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 J10 compound treatment -0.231 -0.209 -0.49 -0.455 -0.444 -1.22 -0.41 -0.38984214235377 -0.803126530379176 -1.4531 -0.9421 3558561 ACon1_000508 COc1cc2ccc(=O)oc2cc1OCC3OC3(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 J11 compound treatment 0.217 0.239 0.56 0.318 0.329 0.9 0.564 0.58415785764623 1.20344268213929 1.5402 0.9591 3552721 ACon1_000509 C[C@@H]1CCC2C(C)(C)[C@H](O)CC[C@]2(C)[C@]31Cc4c(O3)c5CNC(=O)c5cc4O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 J12 compound treatment -0.36 -0.338 -0.8 -0.35 -0.339 -0.93 0.071 0.0911578576462297 0.187797279909719 -0.8896 -0.7172 3555910 ACon1_000510 OC[C@H]1O[C@@H](Oc2cccc3cc4COC(=O)c4c(O)c23)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 J13 compound treatment -0.113 -0.0913 -0.21 0.0 0.0105 0.03 0.074 0.0941578576462297 0.193977677894888 0.0047 0.016 154 ACon1_000511 C[C@@]1(CO)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@H]3C[C@@H]4C[C@@]32CC[C@]4(O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 J14 compound treatment -0.04 -0.0183 -0.04 0.043 0.0535 0.15 -0.034 -0.0138421423537703 -0.0285166495712253 0.0436 0.2793 3554559 ACon1_000512 COC(=O)[C@]1(C)OC(=O)[C@@H]2[C@](C)(C(=C)C[C@]3(O)[C@@]4(C)CCC(=O)C(C)(C)C4=C(O)C(=O)[C@@]23C)C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 J15 compound treatment 0.167 0.189 0.44 0.333 0.344 0.94 0.296 0.31615785764623 0.651327128797455 1.1773 0.9573 1038770 ACon1_000513 COc1cc(O)c2c(=O)c(OC)c(oc2c1)c3ccc(OC)c(OC)c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 J16 compound treatment 0.0 0.0217 0.05 0.136 0.147 0.4 0.111 0.13115785764623 0.27020258637865 0.4179 0.8571 3558004 ACon1_000514 OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@H]3CC=C(COC(=O)/C=C/c4ccccc4)[C@H]32)C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 J17 compound treatment -0.172 -0.15 -0.35 -0.19 -0.179 -0.49 0.308 0.32815785764623 0.676048720738135 -0.0986 -0.1085 3552617 ACon1_000515 C[C@@H]1[C@@H](C[C@]23COC(=O)C3=CCC[C@@H]2[C@@]1(C)CC(OC(=O)C)c4ccoc4)OC(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 J18 compound treatment -0.292 -0.27 -0.64 -0.238 -0.227 -0.62 -0.308 -0.28784214235377 -0.592992998883403 -1.0704 -0.9996 1062454 ACon1_000516 COc1c(O)cc2oc(cc(=O)c2c1O)c3ccc(O)c(O)c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 J19 compound treatment 0.19 0.212 0.5 0.0 0.0105 0.03 -0.038 -0.0178421423537703 -0.0367571802181184 0.283 0.5658 3559776 ACon1_000517 CCOC(=O)C1C(=O)C(=O)Nc2ccccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 J20 compound treatment 0.238 0.26 0.61 0.045 0.0555 0.15 -0.103 -0.0828421423537703 -0.170665803230131 0.3422 0.5247 3554280 ACon1_000518 CCCCCCC(C)C/C(=C\C(CO)\C=C(/C)\C=C\C(O)C(C)(C)c1cc(O)c([C@H]2O[C@@H](CO)C[C@@H](O)[C@@H]2O)c(=O)o1)/C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 J21 mock treatment 0.0 0.0217 0.05 -0.048 -0.0375 -0.1 -0.125 -0.10484214235377 -0.215988721788043 -0.1547 -0.6325 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 J22 mock treatment 0.409 0.431 1.01 0.048 0.0585 0.16 -0.057 -0.0368421423537703 -0.0758997007908606 0.634 0.6163 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 J23 compound treatment 1.087 1.11 2.5 0.0 0.0105 0.03 -0.062 -0.0418421423537703 -0.086200364099477 1.4125 0.5638 3554751 ACon1_000519 COC1=CC(=O)O[C@@H](CCc2ccccc2)C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 J24 compound treatment 0.259 0.281 0.66 0.571 0.582 1.6 0.541 0.56115785764623 1.15605963091966 1.9712 0.9478 3558337 ACon1_000520 O[C@@H]1C=C(C[C@@H](O[C@@H]2O[C@H](COC(=O)/C=C/c3ccccc3)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 K01 compound treatment -0.024 -0.00235 -0.01 0.042 0.0525 0.14 0.0 0.0201578576462297 0.0415278609273661 0.1041 0.6928 3557834 ACon1_000521 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@H]2OC(=O)/C=C/c5ccc(O)c(O)c5)[C@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 K02 compound treatment -0.708 -0.686 -1.61 -0.72 -0.709 -1.95 -0.628 -0.60784214235377 -1.25223545063485 -2.7807 -0.9846 3558087 ACon1_000522 OCC1OC(Oc2cc(O)c(C(=O)O)c(/C=C/c3ccccc3)c2)C(O)C(O)C1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 K03 compound treatment 0.043 0.0647 0.15 0.0 0.0105 0.03 -0.071 -0.0508421423537703 -0.104741558054986 0.0441 0.2357 3558017 ACon1_000523 COc1cc(O)c2c(=O)c(OC3OC(CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H]4O)C(O)C(O)C3O)c(oc2c1)c6ccc(O)cc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 K04 compound treatment -0.231 -0.209 -0.49 -0.217 -0.206 -0.57 0.688 0.70815785764623 1.45889913219298 0.2304 0.1404 3554289 ACon1_000524 CCCCCCCC(=O)O[C@H]1[C@H](OC(=O)/C(=C/C)/C)C(=C2[C@H]3OC(=O)[C@](C)(O)[C@]3(O)[C@@H](C[C@@](C)(OC(=O)C)[C@H]12)OC(=O)C(C)CC)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 K05 compound treatment 0.25 0.272 0.64 -0.125 -0.114 -0.31 -0.192 -0.17184214235377 -0.354017610123503 -0.017 -0.0214 3558061 ACon1_000525 CC1CC(O)C2C(OC(=O)C2=C)C3=C(C)C(=O)CC13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 K06 compound treatment -0.121 -0.0993 -0.23 -0.08 -0.0695 -0.19 -0.189 -0.16884214235377 -0.347837212138333 -0.4459 -0.9684 3555625 ACon1_000526 O[C@H]1[C@H](O)[C@@H](COC(=O)c2ccccc2)O[C@@H](Oc3ccc(O)cc3COC(=O)C4(O)C=CCCC4=O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 K07 mock treatment -0.115 -0.0933 -0.22 -0.208 -0.197 -0.54 -0.112 -0.0918421423537703 -0.189206997185641 -0.5493 -0.8929 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 K08 mock treatment -0.038 -0.0163 -0.04 0.083 0.0935 0.26 -0.25 -0.22984214235377 -0.473505304503453 -0.1472 -0.2725 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 K09 compound treatment 0.074 0.0957 0.23 0.0 0.0105 0.03 -0.162 -0.14184214235377 -0.292213630271804 -0.0221 -0.0596 3559841 ACon1_000527 COc1ccc(cc1)c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]5O[C@H](COC(=O)C)[C@@H](O)[C@@H](O)[C@H]5O)c(O)c3o2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 K10 compound treatment 0.111 0.133 0.31 0.083 0.0935 0.26 0.024 0.0441578576462297 0.0909710448087246 0.3811 0.9196 3554769 ACon1_000528 COc1c(O)cc2C(O)C(C)OC(=O)c2c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 K11 compound treatment -0.393 -0.371 -0.87 -0.192 -0.181 -0.5 -0.294 -0.27384214235377 -0.564151141619277 -1.1179 -0.9694 3557888 ACon1_000529 OC[C@H]1O[C@@H](OC(C#N)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 K12 compound treatment 0.028 0.0497 0.12 0.346 0.357 0.98 0.085 0.10515785764623 0.216639137173844 0.7581 0.7505 3614365 ACon1_000530 CC1(CO)CCCC2(C)C1C(=O)CC3=C2COC3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 K13 compound treatment -0.036 -0.0143 -0.03 -0.121 -0.11 -0.3 0.125 0.14515785764623 0.299044443642775 -0.0221 -0.0516 3559595 ACon1_000531 C/C/1=C\CC[C@@]2(C)O[C@@H]2C[C@H]3[C@H](C1)OC(=O)C3=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 K14 compound treatment -0.207 -0.185 -0.44 -0.296 -0.285 -0.78 -0.067 -0.0468421423537703 -0.0965010274080934 -0.7603 -0.8424 3557305 ACon1_000532 COc1cc(O)cc(C(=O)O)c1Oc2cc(C)cc(O)c2C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 K15 mock treatment -0.04 -0.0183 -0.04 -0.217 -0.206 -0.57 -0.143 -0.12284214235377 -0.253071109699062 -0.4985 -0.8007 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 K16 mock treatment -0.231 -0.209 -0.49 -0.292 -0.281 -0.77 0.143 0.16315785764623 0.336126831553794 -0.5368 -0.5497 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 K17 compound treatment 0.08 0.102 0.24 0.0 0.0105 0.03 -0.036 -0.0158421423537703 -0.0326369148946718 0.136 0.5593 3614366 ACon1_000533 CC(C)CC1NC(=O)C(C)NC1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 K18 compound treatment -0.261 -0.239 -0.56 -0.08 -0.0695 -0.19 -0.231 -0.21084214235377 -0.43436278393071 -0.686 -0.9318 3559135 ACon1_000534 O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 K19 compound treatment -0.333 -0.311 -0.73 0.136 0.147 0.4 -0.069 -0.0488421423537703 -0.10062129273154 -0.2485 -0.2952 3557598 ACon1_000535 COc1c(O)cc2oc(c(OC)c(=O)c2c1O)c3ccc(O)c(O)c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 K20 compound treatment 0.125 0.147 0.34 -0.143 -0.132 -0.36 0.037 0.0571578576462297 0.117752769411127 0.057 0.1107 3558949 ACon1_000536 C[C@@H]1O[C@@H](O[C@@H]2CO[C@@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C6[C@@H]7CC(C)(C)CC[C@@]7(CC[C@]65C)C(=O)O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@]3(C)CO)[C@H](O)[C@H]2O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 K21 compound treatment 0.042 0.0637 0.15 0.143 0.154 0.42 -0.091 -0.0708421423537703 -0.145944211289452 0.2458 0.522 3552947 ACon1_000537 C[C@H]1[C@@H](O)C[C@H]2[C@@H]1[C@H](OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C2C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 K22 compound treatment 0.304 0.326 0.77 -0.174 -0.163 -0.45 -0.057 -0.0368421423537703 -0.0758997007908606 0.1392 0.1562 1092498 ACon1_000538 OCC(O)c1nc(CO)cc2c3ccccc3[nH]c12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 K23 mock treatment -0.106 -0.0843 -0.2 -0.208 -0.197 -0.54 0.0 0.0201578576462297 0.0415278609273661 -0.4038 -0.6972 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 K24 mock treatment 0.036 0.0577 0.14 0.0 0.0105 0.03 -0.042 -0.0218421423537703 -0.0449977108650115 0.0691 0.4736 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 L01 compound treatment -0.031 -0.00935 -0.02 0.057 0.0675 0.19 -0.062 -0.0418421423537703 -0.086200364099477 0.0447 0.2171 3554760 ACon1_000539 COc1c(CO)c(O)cc2C(O)CCC(=O)c12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 L02 compound treatment 0.303 0.325 0.76 0.0 0.0105 0.03 0.031 0.0511578576462297 0.105391973440788 0.5185 0.6721 3559718 ACon1_000540 C[C@H]1C[C@H](O)C[C@H]2[C@H](OC(=O)C=C(C)C)[C@H](O)[C@H](C[C@]12C)C(=C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 L03 compound treatment 0.037 0.0587 0.14 -0.065 -0.0545 -0.15 -0.036 -0.0158421423537703 -0.0326369148946718 -0.0256 -0.124 3558002 ACon1_000541 C[C@@H]1O[C@@H](O[C@@H]2[C@@H]3O[C@]3(CO)[C@@H]4[C@H]2C=CO[C@H]4O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](OC(=O)/C=C/c6ccccc6)[C@H](OC(=O)/C=C/c7ccccc7)[C@H]1OC(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 L04 compound treatment -0.24 -0.218 -0.51 -0.115 -0.104 -0.29 -0.308 -0.28784214235377 -0.592992998883403 -0.8046 -0.9632 3559482 ACon1_000542 C/C=C(\C)/C(=O)O[C@@H]1C\C(=C\CC\C(=C\[C@H]2OC(=O)C(=C)C21)\C)\C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 L05 compound treatment 0.192 0.214 0.5 0.125 0.136 0.37 -0.082 -0.0618421423537703 -0.127403017333942 0.4317 0.6761 592 ACon1_000543 Oc1ccc(cc1)c2coc3cc(O)ccc3c2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 L06 compound treatment -0.167 -0.145 -0.34 0.348 0.359 0.99 0.179 0.19915785764623 0.410291607375832 0.6083 0.5428 3614367 ACon1_000544 C[C@H]1[C@H](O)CCC2=CC(=O)[C@H](C[C@]12C)C(=C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 L07 mock treatment 0.042 0.0637 0.15 0.0 0.0105 0.03 -0.107 -0.0868421423537703 -0.178906333877024 -1.0E-4 -5.0E-4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 L08 mock treatment -0.036 -0.0143 -0.03 -0.214 -0.203 -0.56 -0.25 -0.22984214235377 -0.473505304503453 -0.6156 -0.8394 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 L09 compound treatment -0.407 -0.385 -0.91 -0.308 -0.297 -0.82 -0.097 -0.0768421423537703 -0.158305007259792 -1.0867 -0.8829 1024930 ACon1_000545 COc1c2C=CC(C)(C)Oc2cc3oc(=O)ccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 L10 compound treatment 0.367 0.389 0.91 -0.094 -0.0835 -0.23 0.324 0.34415785764623 0.709010843325707 0.8048 0.6823 3558539 ACon1_000546 OC[C@H]1O[C@@H](O[C@@H]2OC=C3C(=O)OCC[C@@]3(O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 L11 compound treatment -0.214 -0.192 -0.45 -0.4 -0.389 -1.07 -0.629 -0.60884214235377 -1.25429558329657 -1.6032 -0.9377 3557749 ACon1_000547 CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 L12 compound treatment 0.086 0.108 0.25 0.0 0.0105 0.03 0.0 0.0201578576462297 0.0415278609273661 0.1869 0.7238 3555408 ACon1_000548 CSC(=O)OCC1=C[C@@H]2OC(=O)C3=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]1[C@H]23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 L13 compound treatment 0.421 0.443 1.04 0.115 0.126 0.34 0.034 0.0541578576462297 0.111572371425957 0.8648 0.7843 1010501 ACon1_000549 Cn1c(=O)n(C)c2c(=O)n(C)c(=O)n(C)c12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 L14 compound treatment -0.12 -0.0983 -0.23 -0.087 -0.0765 -0.21 0.063 0.0831578576462297 0.171316218615932 -0.156 -0.4376 3558008 ACon1_000550 COc1cc(/C=C/C(=O)O[C@@H]2C[C@](O)(C[C@@H](O)[C@@H]2O)C(=O)O)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 L15 mock treatment -0.292 -0.27 -0.64 0.115 0.126 0.34 0.297 0.31715785764623 0.653387261459178 0.2092 0.2146 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 L16 mock treatment 0.125 0.147 0.34 0.208 0.219 0.6 -0.03 -0.0098421423537703 -0.0202761189243322 0.5342 0.771 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 L17 compound treatment -0.043 -0.0213 -0.05 0.0 0.0105 0.03 0.297 0.31715785764623 0.653387261459178 0.365 0.5564 2060138 ACon1_000551 C[C@]1([C@H]2[C@H](C(=O)O)[C@]3(CC(=C)[C@@]4(O)C3)[C@@H](CC4)[C@]52OC1=O)[C@@H](O)C=C5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 L18 compound treatment 0.0 0.0217 0.05 -0.2 -0.189 -0.52 0.0 0.0201578576462297 0.0415278609273661 -0.2472 -0.4711 3558019 ACon1_000552 CC1C2CC3C(CCC(=O)C)C3(C)CC2OC1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 L19 compound treatment 0.185 0.207 0.49 -0.136 -0.125 -0.34 0.067 0.0871578576462297 0.179556749262825 0.1853 0.2977 3559721 ACon1_000553 C/C(=C\CO)/C(=O)O[C@@H]1C\C(=C\CC[C@@]2(C)OC2[C@H]3OC(=O)C(=C)C31)\C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 L20 compound treatment -0.12 -0.0983 -0.23 -0.045 -0.0345 -0.09 -0.091 -0.0708421423537703 -0.145944211289452 -0.2725 -0.9414 3558114 ACon1_000554 OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@H]3[C@H](O)[C@@H]4O[C@]4(COC(=O)/C=C/c5ccccc5)[C@H]32)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 L21 compound treatment 0.0 0.0217 0.05 -0.1 -0.0895 -0.25 -0.068 -0.0478421423537703 -0.0985611600698166 -0.1694 -0.6282 3553337 ACon1_000555 CC(=O)O[C@@H]1C[C@H](OC(=O)C)[C@]2(C)[C@@H](CC3[C@H](OC(=O)C3=C)[C@H]2C1=C)OC(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 L22 compound treatment 0.214 0.236 0.55 0.0 0.0105 0.03 -0.05 -0.0298421423537703 -0.0614787721587977 0.3013 0.5395 3558119 ACon1_000556 COc1ccc(/C=C/C(=O)OC2CC(C)(O)C3C(OC4OC(CO)C(O)C(O)C4O)OC=CC23O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 L23 mock treatment -0.462 -0.44 -1.04 -0.3 -0.289 -0.8 -0.304 -0.28384214235377 -0.584752468236509 -1.3949 -0.9748 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 L24 mock treatment 0.0 0.0217 0.05 -0.115 -0.104 -0.29 0.114 0.13415785764623 0.276382984363819 0.0233 0.0579 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 M01 compound treatment -0.967 -0.945 -2.22 -0.286 -0.275 -0.76 -0.103 -0.0828421423537703 -0.170665803230131 -1.8195 -0.7725 3557875 ACon1_000557 CC(CCc1ccc(O)cc1)O[C@@H]2O[C@H](CO[C@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 M02 compound treatment -0.107 -0.0853 -0.2 -0.167 -0.156 -0.43 -0.227 -0.20684214235377 -0.426122253283817 -0.6101 -0.9567 3558144 ACon1_000558 Cc1c(O)cc(O)c2C(=O)CC(Oc12)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 M03 compound treatment -0.417 -0.395 -0.93 -0.087 -0.0765 -0.21 -0.129 -0.10884214235377 -0.224229252434936 -0.7877 -0.8042 3557783 ACon1_000559 O[C@H]1CO[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)c4ccc(O)c(O)c4)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 M04 compound treatment -0.16 -0.138 -0.33 -0.381 -0.37 -1.02 -0.207 -0.18684214235377 -0.384919600049352 -0.9978 -0.8785 353 ACon1_000560 Oc1cc(O)c2c(=O)c(O)c(oc2c1)c3ccc(O)c(O)c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 M05 compound treatment -0.08 -0.0583 -0.14 0.087 0.0975 0.27 0.071 0.0911578576462297 0.187797279909719 0.1839 0.5183 3555963 ACon1_000561 OCC1OC(OC(=O)c2c(O)cc(O)cc2/C=C/c3ccccc3)C(O)C(O)C1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 M06 compound treatment 0.0 0.0217 0.05 0.0 0.0105 0.03 -0.226 -0.20584214235377 -0.424062120622094 -0.1987 -0.4641 3557538 ACon1_000562 CC1CC2OC(=O)C(=C)C2CC3OC31/C=C/C(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 M07 compound treatment 0.083 0.105 0.25 -0.25 -0.239 -0.66 0.214 0.23415785764623 0.482396250536147 0.0408 0.0479 3558167 ACon1_000563 CCCCCC(=O)OC1C(OC(=O)/C(=C/C)/C)C(=C2C3OC(=O)C(C)(O)C3(O)C(CC(C)(OC(=O)C)C12)OC(=O)CCC)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 M08 compound treatment -0.083 -0.0613 -0.14 -0.15 -0.139 -0.38 -0.179 -0.15884214235377 -0.3272358855211 -0.4935 -0.9415 3558079 ACon1_000564 CC(=O)O[C@@]1(C)C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 M09 mock treatment 0.3 0.322 0.76 -0.05 -0.0395 -0.11 -0.154 -0.13384214235377 -0.275732568978018 0.2151 0.2647 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 M10 mock treatment 0.0 0.0217 0.05 -0.25 -0.239 -0.66 -0.032 -0.0118421423537703 -0.0243963842477787 -0.3645 -0.552 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 M11 compound treatment 0.0 0.0217 0.05 0.0 0.0105 0.03 -0.282 -0.26184214235377 -0.539429549678597 -0.2653 -0.4889 3558160 ACon1_000565 COc1cc(O)c2C(=O)[C@H](O)[C@H](Oc2c1)c3ccc(O)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 M12 compound treatment 0.045 0.0667 0.16 0.0 0.0105 0.03 0.258 0.27815785764623 0.573042087651971 0.4381 0.7365 3614369 ACon1_000566 COc1ccc(C(=O)Oc2ccc(C)c3CC(C)OC(=O)c23)c4CC(C)OC(=O)c14 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 M13 mock treatment -0.094 -0.0723 -0.17 0.0 0.0105 0.03 -0.154 -0.13384214235377 -0.275732568978018 -0.2407 -0.74 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 M14 mock treatment -0.185 -0.163 -0.38 -0.167 -0.156 -0.43 -0.249 -0.22884214235377 -0.471445171841729 -0.7422 -0.9966 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 M15 compound treatment 0.0 0.0217 0.05 -0.12 -0.109 -0.3 0.051 0.0711578576462297 0.146594626675253 -0.0596 -0.1761 3554270 ACon1_000567 CCCCCC(O)CC(O)CC(=O)OC(CCCCC)CC(O)CC(=O)OCC(O)C(O)C(O)C(O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 M16 compound treatment 0.08 0.102 0.24 -0.1 -0.0895 -0.25 -0.019 0.0011578576462297 0.00238534035462384 -0.0025 -0.0072 3559697 ACon1_000568 CC1(C)[C@H](O)CC[C@@]2(C)[C@H](COc3ccc4ccc(=O)oc4c3)C(=C)CC[C@H]12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 M17 compound treatment 0.04 0.0617 0.15 0.043 0.0535 0.15 0.1 0.12015785764623 0.247541127099694 0.3116 0.9664 3614370 ACon1_000569 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2O[C@@H]3[C@@H](O)[C@H](O)[C@H](O[C@H]3O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C7[C@@H]8CC(C)(C)C[C@@H](O)[C@]8(C)CC[C@]76C)[C@@]4(C)CO)C(=O)O)[C@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 M18 compound treatment 0.0 0.0217 0.05 0.35 0.361 0.99 0.143 0.16315785764623 0.336126831553794 0.7954 0.7595 3554688 ACon1_000570 COC(=O)C1=CO[C@@H](OC2OC(CO)C(O)C(O)C2O)[C@H](C=C)[C@@H]1CCOC(=O)c3cc(O)c(O)c(O)c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 M19 compound treatment -0.261 -0.239 -0.56 -0.15 -0.139 -0.38 -0.462 -0.44184214235377 -0.910253428788787 -1.0718 -0.9428 3553705 ACon1_000571 CC(CCC1(O)OC(=O)C=C1C)CC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 M20 compound treatment -0.057 -0.0353 -0.08 0.0 0.0105 0.03 -0.312 -0.29184214235377 -0.601233529530296 -0.3784 -0.6227 3559384 ACon1_000572 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]3[C@@H](C)[C@H](C[C@@H]31)OC(=O)C4=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]6[C@@H](C)[C@@H](O)C[C@@H]64 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 M21 compound treatment 0.0 0.0217 0.05 0.2 0.211 0.58 0.214 0.23415785764623 0.482396250536147 0.6419 0.8503 3557814 ACon1_000573 COc1cc(cc(OC)c1O)C2C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(CO)Cc4cc(OC)c(O)c(OC)c24 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 M22 compound treatment -0.045 -0.0233 -0.05 0.053 0.0635 0.17 -0.292 -0.27184214235377 -0.56003087629583 -0.2542 -0.4315 1023017 ACon1_000574 COc1cc2oc(=O)ccc2cc1CC=C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 M23 compound treatment 0.036 0.0577 0.14 -0.136 -0.125 -0.34 -0.129 -0.10884214235377 -0.224229252434936 -0.2502 -0.5778 3558029 ACon1_000575 COc1ccc(CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c4ccc(O)c(OC)c4)[C@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H]2O)cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 M24 compound treatment 0.048 0.0697 0.16 -0.08 -0.0695 -0.19 0.313 0.33315785764623 0.686349384046751 0.3807 0.5208 3559875 ACon1_000576 COc1ccc(cc1)c2oc3cc(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 N01 compound treatment 0.172 0.194 0.46 0.042 0.0525 0.14 -0.154 -0.13384214235377 -0.275732568978018 0.1872 0.3393 3558056 ACon1_000577 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C/C)/[C@@H]1CC(=O)OCCc3ccc(O)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 N02 compound treatment -0.2 -0.178 -0.42 -0.348 -0.337 -0.93 -0.379 -0.35884214235377 -0.739262417865755 -1.2044 -0.9575 2118288 ACon1_000578 CCCC#C/C=C/1\OC(=O)C=C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 N03 compound treatment -0.28 -0.258 -0.61 -0.05 -0.0395 -0.11 0.077 0.0971578576462297 0.200158075880058 -0.2979 -0.4591 3558083 ACon1_000579 CC(=O)OC[C@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)c4ccc(O)c(O)c4)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 N04 compound treatment 0.04 0.0617 0.15 0.136 0.147 0.4 0.0 0.0201578576462297 0.0415278609273661 0.3402 0.7911 3553187 ACon1_000580 CC(=CCC/C(=C/COc1cc(=O)oc2cccc(C)c12)/COC(=O)C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 N05 compound treatment -0.615 -0.593 -1.4 -0.429 -0.418 -1.15 -0.259 -0.23884214235377 -0.492046498458962 -1.7538 -0.9358 3173763 ACon1_000581 O[C@@H]1C[C@](O)(C[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H]1O)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 N06 compound treatment -0.042 -0.0203 -0.05 -0.143 -0.132 -0.36 -0.138 -0.11784214235377 -0.242770446390446 -0.3779 -0.8587 1733214 ACon1_000582 Oc1ccc(cc1)C2CC(=O)c3c(O)cc(O)cc3O2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 N07 compound treatment -0.038 -0.0163 -0.04 0.0 0.0105 0.03 0.071 0.0911578576462297 0.187797279909719 0.103 0.531 1043213 ACon1_000583 COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 N08 compound treatment 0.333 0.355 0.83 0.381 0.392 1.08 0.1 0.12015785764623 0.247541127099694 1.2458 0.9003 3558609 ACon1_000584 COc1cc(ccc1O)[C@H]2OC[C@](O)(Cc3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)[C@@H]2CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 N09 mock treatment -0.12 -0.0983 -0.23 -0.174 -0.163 -0.45 -0.176 -0.15584214235377 -0.32105548753593 -0.5782 -0.966 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 N10 mock treatment -0.08 -0.0583 -0.14 -0.048 -0.0375 -0.1 -0.032 -0.0118421423537703 -0.0243963842477787 -0.1527 -0.8815 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 N11 compound treatment -0.417 -0.395 -0.93 -0.35 -0.339 -0.93 -0.394 -0.37384214235377 -0.770164407791604 -1.5201 -0.9963 3553255 ACon1_000585 CC(=O)CCCC1Cc2cccc(O)c2C(=O)O1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 N12 compound treatment 0.143 0.165 0.39 0.261 0.272 0.75 0.467 0.48715785764623 1.00360981395214 1.2338 0.9424 3553375 ACon1_000586 CC(=O)OC[C@@]12CCC(=CC2O[C@@H]3[C@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@]1(C)C53CO5)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 N13 mock treatment 0.345 0.367 0.86 0.083 0.0935 0.26 0.111 0.13115785764623 0.27020258637865 0.8024 0.8539 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 N14 mock treatment 0.308 0.33 0.78 0.12 0.131 0.36 -0.069 -0.0488421423537703 -0.10062129273154 0.5967 0.6936 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 N15 compound treatment -0.833 -0.811 -1.91 -0.045 -0.0345 -0.09 -1.231 -1.21084214235377 -2.49449544565399 -2.5968 -0.8264 1303116 ACon1_000587 Oc1cc(O)c(C(=O)CCc2ccccc2)c(O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 N16 compound treatment 0.115 0.137 0.32 0.19 0.201 0.55 0.28 0.30015785764623 0.618365006209883 0.8608 0.9688 3557944 ACon1_000588 C/C(=C\C(=O)O)/CCC1=C(C)CCC2C(C)(C)CCC[C@@]21C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 N17 compound treatment -0.222 -0.2 -0.47 0.0 0.0105 0.03 -0.241 -0.22084214235377 -0.454964110547943 -0.5181 -0.7901 3559690 ACon1_000589 COC(=O)C1[C@@H]2Cc3c([nH]c4ccccc34)C(=O)C[C@@H]1/C(=C\C)/CN2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 N18 compound treatment 0.261 0.283 0.66 -0.304 -0.293 -0.81 -0.111 -0.0908421423537703 -0.187146864523917 -0.1897 -0.1787 3558020 ACon1_000590 OC[C@H]1OC([C@H](O)[C@@H](O)[C@H]1O)c2c(O)cc(O)c3c(=O)cc(oc23)c4ccc(O)c(O)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 N19 compound treatment 0.364 0.386 0.91 -0.238 -0.227 -0.62 -0.429 -0.40884214235377 -0.842269050951919 -0.3233 -0.2332 3559729 ACon1_000591 CC1=CC2(CC1CC=C23)CCC4[C@](C)(CO)[C@H](O)CC[C@]43C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 N20 compound treatment 0.0 0.0217 0.05 0.045 0.0555 0.15 0.0 0.0201578576462297 0.0415278609273661 0.1415 0.8515 3558252 ACon1_000592 COc1cc2occc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1CCC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 N21 compound treatment -0.24 -0.218 -0.51 0.182 0.193 0.53 -0.167 -0.14684214235377 -0.302514293580421 -0.1658 -0.208 3553911 ACon1_000593 CC1=C2[C@@H]3OC(=O)C(=C)[C@@H]3CC(=O)[C@@]2(C)CCC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 N22 compound treatment -0.083 -0.0613 -0.14 -0.05 -0.0395 -0.11 -0.133 -0.11284214235377 -0.232469783081829 -0.2801 -0.9518 3558104 ACon1_000594 CC1CC(=O)[C@@]2(O)[C@@H]1[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C2C(=O)OCCc4ccc(O)c(O)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 N23 compound treatment 0.192 0.214 0.5 -0.2 -0.189 -0.52 0.097 0.11715785764623 0.241360729114524 0.129 0.1691 3554077 ACon1_000595 Cc1cccc2oc(=O)c3c(O[C@@]4(C[C@]3(C)C=C)OC[C@@]5(C)O[C@H]54)c12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 N24 compound treatment -0.519 -0.497 -1.17 -0.65 -0.639 -1.76 -1.196 -1.17584214235377 -2.42239080249367 -3.0885 -0.9612 3558467 ACon1_000596 Oc1cc(O)cc(CCCCCCC/C=C\C/C=C\CC=C)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 O01 compound treatment -0.557 -0.535 -1.26 -0.13 -0.119 -0.33 -0.286 -0.26584214235377 -0.54767008032549 -1.2328 -0.8731 3557850 ACon1_000597 C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)C2[C@]1(C)O)C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 O02 compound treatment 0.143 0.165 0.39 -0.286 -0.275 -0.76 0.167 0.18715785764623 0.385570015435153 0.0093 0.0099 3558145 ACon1_000598 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@@H]2OC(=O)[C@@]34CCC(C)(C)CC4C5=CCC6[C@@]7(C)C[C@H](O)[C@H](O[C@@H]8O[C@@H]([C@@H](O)[C@H](O)[C@H]8O)C(=O)O)[C@](C)(C7CC[C@@]6(C)[C@]5(C)CC3)C(=O)O)[C@H](O)[C@H](O)[C@H]1O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 O03 compound treatment -0.12 -0.0983 -0.23 -0.167 -0.156 -0.43 -0.152 -0.13184214235377 -0.271612303654572 -0.5386 -0.9641 3554994 ACon1_000599 COc1cc(O)cc(c2cc(O)c(O)cc2C)c1C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 O04 compound treatment -0.481 -0.459 -1.08 -0.417 -0.406 -1.12 -0.394 -0.37384214235377 -0.770164407791604 -1.7133 -0.9879 3558210 ACon1_000600 Oc1ccc(/C=C/C(=O)NCCCCN(CCCN(CCCNC(=O)\C=C\c2ccc(O)cc2)C(=O)\C=C\c3ccc(O)cc3)C(=O)\C=C\c4ccc(O)cc4)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 O05 compound treatment -0.125 -0.103 -0.24 0.261 0.272 0.75 -0.069 -0.0488421423537703 -0.10062129273154 0.2323 0.2936 3558099 ACon1_000601 COc1ccc(cc1OC)[C@H]2OC[C@@H]3[C@H](OC[C@H]23)c4ccc(O[C@@H]5O[C@H](CO)C(O)[C@H](O)[C@H]5O)c(OC)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 O06 compound treatment -0.12 -0.0983 -0.23 -0.174 -0.163 -0.45 -0.083 -0.0628421423537703 -0.129463149995666 -0.4676 -0.8966 3557819 ACon1_000602 COC(=O)/C=C(\C)/CC[C@H]1C(=C)CCC2[C@](C)(CCC[C@]12C)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 O07 compound treatment -0.074 -0.0523 -0.12 0.0 0.0105 0.03 -0.111 -0.0908421423537703 -0.187146864523917 -0.1624 -0.719 3558175 ACon1_000603 CC1CC2OC(=O)C(=C)C2CC=C1CCC(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 O08 compound treatment -0.208 -0.186 -0.44 -0.107 -0.0965 -0.27 -0.029 -0.0088421423537703 -0.0182159862626089 -0.4166 -0.8128 3557525 ACon1_000604 CC1OC(OC2C(O)C(OCCc3ccc(O)c(O)c3)OC(CO)C2OC(=O)/C=C/c4ccc(O)c(O)c4)C(OC5OCC(O)C(O)C5O)C(O)C1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 O09 compound treatment -0.042 -0.0203 -0.05 0.077 0.0875 0.24 -0.059 -0.0388421423537703 -0.0800199661143071 0.065 0.2521 3614377 ACon1_000605 C[C@H]1[C@H](O)CCC2=CC(=O)[C@@]3(O[C@@H]3[C@]12C)C(=C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 O10 compound treatment -0.565 -0.543 -1.28 -0.406 -0.395 -1.09 -0.543 -0.52284214235377 -1.07712417438837 -1.9872 -0.9968 3558377 ACon1_000606 CC(=CCc1c(O)cc2occ(c3ccc(O)cc3O)c(=O)c2c1O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 O11 mock treatment -0.125 -0.103 -0.24 -0.043 -0.0325 -0.09 -0.1 -0.0798421423537703 -0.164485405244961 -0.2868 -0.9349 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 O12 mock treatment 0.111 0.133 0.31 0.115 0.126 0.34 0.02 0.0401578576462297 0.0827305141618315 0.4271 0.904 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 O13 compound treatment 0.309 0.331 0.78 -0.167 -0.156 -0.43 0.0 0.0201578576462297 0.0415278609273661 0.2249 0.2527 3558336 ACon1_000607 COc1cc(cc(OC)c1OC)[C@H]2OC[C@@H]3[C@H](OC[C@H]23)c4ccc5OCOc5c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 O14 compound treatment -0.179 -0.157 -0.37 -0.04 -0.0295 -0.08 -0.719 -0.69884214235377 -1.43970752285167 -1.0916 -0.7333 3559606 ACon1_000608 COc1cc(CCc2ccc3OCOc3c2)oc(=O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 O15 compound treatment -0.12 -0.0983 -0.23 0.043 0.0535 0.15 -0.171 -0.15084214235377 -0.310754824227314 -0.228 -0.5503 3553200 ACon1_000609 CC(=CCCC(C)(O)C(O)CC(OC(=O)C)/C(=C/COCC(O)C(O)C(O)C(O)CO)/C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 O16 compound treatment 0.0 0.0217 0.05 -0.16 -0.149 -0.41 -0.273 -0.25284214235377 -0.520888355723088 -0.5084 -0.7643 3074726 ACon1_000610 C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@@H]2[C@@H](C)O[C@H](C[C@@H]2O)O[C@@H]3[C@@H](C)O[C@H](C[C@@H]3O)O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]7(C)[C@H](CC[C@]67O)C8=CC(=O)OC8)C4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 O17 compound treatment 0.261 0.283 0.66 -0.136 -0.125 -0.34 -0.111 -0.0908421423537703 -0.187146864523917 0.0768 0.0995 3557679 ACon1_000611 CC1(C)CC[C@@]2([C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2C1)C(=O)O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 O18 compound treatment -0.091 -0.0693 -0.16 0.0 0.0105 0.03 0.304 0.32415785764623 0.667808190091241 0.3081 0.4478 3559274 ACon1_000612 COc1cc(OC)c(O[C@@H]2O[C@H](COC(=O)c3cc(O)c(O)c(O)c3)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 O19 compound treatment -0.094 -0.0723 -0.17 0.048 0.0585 0.16 0.286 0.30615785764623 0.630725802180222 0.3588 0.5332 3557735 ACon1_000613 COC1CC(O[C@H]2CC[C@@]3(C)C(CCC4C3CC[C@]5(C)C(CCC45O)C6=CC(=O)OC6)C2)OC(C)C1OC7OC(COC8OC(CO)C(O)C(O)C8O)C(O)C(O)C7O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 O20 compound treatment -0.261 -0.239 -0.56 -0.154 -0.143 -0.39 0.125 0.14515785764623 0.299044443642775 -0.38 -0.507 3558277 ACon1_000614 C[C@@H]1O[C@@H](O[C@H]2[C@H](C)O[C@@H](Oc3c(oc4cc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc(O)c4c3=O)c6ccc(O)cc6)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 O21 compound treatment -1.917 -1.9 -4.46 -0.667 -0.656 -1.8 -1.4 -1.37984214235377 -2.84265786548522 -5.2569 -0.9409 3557827 ACon1_000615 OC(CCCCc1ccc(O)cc1)CCc2ccc(O)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 O22 compound treatment -0.217 -0.195 -0.46 -0.167 -0.156 -0.43 -0.258 -0.23784214235377 -0.489986365797239 -0.7964 -0.9986 3557897 ACon1_000616 C[C@@H]1O[C@@H](O[C@@H]2[C@H](Oc3cc(O)cc(O)c3C2=O)c4ccc(O)c(O)c4)[C@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 O23 compound treatment 0.0 0.0217 0.05 -0.217 -0.206 -0.57 0.389 0.40915785764623 0.84291946633772 0.1885 0.1853 3555034 ACon1_000617 COc1ccc(/C=C/C(=O)O[C@H]2[C@H](O[C@@H]3[C@@H]4O[C@]4(CO)[C@@H]5[C@H]3C=CO[C@H]5O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)O[C@@H](C)[C@H](O)[C@H]2OC(=O)C)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 O24 compound treatment -0.321 -0.299 -0.7 -0.318 -0.307 -0.84 0.043 0.0631578576462297 0.130113565381467 -0.8192 -0.7397 3559877 ACon1_000618 OC[C@H]1O[C@@H](Oc2cc(O)c(C(=O)CCc3ccc(O)cc3)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 P01 compound treatment 0.143 0.165 0.39 0.037 0.0475 0.13 0.077 0.0971578576462297 0.200158075880058 0.4146 0.9109 3559267 ACon1_000619 CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CCC4[C@@]5(C)[C@H]([C@H](O)[C@](C)(CO)C5CC[C@]43C)C(=O)O)C12)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 P02 compound treatment 0.12 0.142 0.33 0.043 0.0535 0.15 0.029 0.0491578576462297 0.101271708117341 0.3358 0.8882 3559411 ACon1_000620 CC(C)[C@@H]1CC[C@@]2(C)CCC[C@@](C)(O)[C@@H]2[C@H]1OC(=O)/C=C/c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 P03 compound treatment 0.087 0.109 0.26 0.2 0.211 0.58 0.0 0.0201578576462297 0.0415278609273661 0.5056 0.7976 3557780 ACon1_000621 C/C(=C\CO)/CC[C@H]1C(=C)CCC2[C@](C)(CCC[C@]12C)C=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 P04 compound treatment -0.167 -0.145 -0.34 -0.348 -0.337 -0.93 -0.387 -0.36684214235377 -0.755743479159541 -1.1691 -0.9397 1506 ACon1_000622 OCc1cc(=O)c(O)co1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 P05 compound treatment -0.304 -0.282 -0.66 -0.333 -0.322 -0.89 -0.316 -0.29584214235377 -0.609474060177189 -1.2469 -0.9865 3557935 ACon1_000623 OC[C@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)c4ccc(O)c(O)c4)[C@H](O)[C@@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 P06 compound treatment -0.333 -0.311 -0.73 0.087 0.0975 0.27 0.063 0.0831578576462297 0.171316218615932 -0.1692 -0.2119 3554108 ACon1_000624 CCC(C)/C=C(\C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(=O)C)C(=O)C2=CO1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 P07 compound treatment 0.04 0.0617 0.15 0.12 0.131 0.36 -0.07 -0.0498421423537703 -0.102681425393263 0.2316 0.5784 1043213 ACon1_000625 COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 P08 compound treatment 0.56 0.582 1.37 0.565 0.576 1.58 0.306 0.32615785764623 0.671928455414688 2.091 0.9519 3557255 ACon1_000626 OC(=O)C(=C)Oc1cccc(c1)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 P09 compound treatment -0.206 -0.184 -0.43 -0.231 -0.22 -0.61 -0.127 -0.10684214235377 -0.22010898711149 -0.7272 -0.9361 3559264 ACon1_000627 COc1cc2oc(cc(=O)c2c(O)c1OC)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 P10 compound treatment 0.185 0.207 0.49 -0.12 -0.109 -0.3 0.212 0.23215785764623 0.4782759852127 0.3832 0.5141 3553970 ACon1_000628 Cc1cc(=O)c2c(O)c3CC(Oc3cc2o1)C(C)(C)OC4OC(CO)C(O)C(O)C4O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 P11 mock treatment -0.459 -0.437 -1.03 -0.52 -0.509 -1.4 -0.638 -0.61784214235377 -1.27283677725208 -2.1371 -0.9923 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 P12 mock treatment -0.057 -0.0353 -0.08 -0.111 -0.1 -0.28 -0.103 -0.0828421423537703 -0.170665803230131 -0.3059 -0.9131 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 P13 compound treatment -0.278 -0.256 -0.6 0.179 0.19 0.52 -0.207 -0.18684214235377 -0.384919600049352 -0.2697 -0.3048 3553930 ACon1_000629 CC1=CC(=O)C[C@]2(C)C[C@H]3OC(=O)C(=C)[C@H]3CC12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 P14 compound treatment 0.021 0.0427 0.1 0.167 0.178 0.49 -0.054 -0.0338421423537703 -0.0697193028056908 0.2993 0.5952 3557957 ACon1_000630 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C3C(C)C(O)CC31 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 P15 compound treatment -0.192 -0.17 -0.4 -0.04 -0.0295 -0.08 0.118 0.13815785764623 0.284623515010712 -0.1138 -0.2284 3559851 ACon1_000631 COc1cc(O)c(C(=O)/C=C/c2ccc(OC)c(OC)c2)c(OC)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 P16 compound treatment -0.115 -0.0933 -0.22 0.087 0.0975 0.27 0.0 0.0201578576462297 0.0415278609273661 0.0519 0.1488 3554298 ACon1_000632 CCCCCCCCCC(O)CC(O)CC(O)CC1CC=CC(=O)O1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 P17 compound treatment -0.32 -0.298 -0.7 0.208 0.219 0.6 -0.3 -0.27984214235377 -0.576511937589616 -0.3914 -0.3594 3559696 ACon1_000633 COc1cc2c(=O)c(coc2c3C=CC(C)(C)Oc13)c4ccc5OCOc5c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 P18 compound treatment -0.32 -0.298 -0.7 0.333 0.344 0.94 0.061 0.0811578576462297 0.167195953292486 0.2363 0.1989 3558198 ACon1_000634 C[C@@H]1O[C@@H](O[C@@H]2[C@@H]3O[C@]3(CO)[C@@H]4[C@H]2C=CO[C@H]4O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H](OC(=O)/C=C/c6ccc(O)c(O)c6)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 P19 compound treatment 0.28 0.302 0.71 -0.273 -0.262 -0.72 0.03 0.0501578576462297 0.103331840779064 0.053 0.0521 3559409 ACon1_000635 CC(C)[C@@H]1CC[C@@]2(C)[C@H](O)CC[C@@](C)(O)[C@@H]2[C@@H]1OC(=O)/C=C/c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 P20 compound treatment -0.04 -0.0183 -0.04 0.125 0.136 0.37 0.194 0.21415785764623 0.441193597301681 0.4448 0.7683 3558052 ACon1_000636 COc1cc2ccc(=O)oc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 P21 compound treatment 0.054 0.0757 0.18 0.174 0.185 0.51 0.067 0.0871578576462297 0.179556749262825 0.4992 0.881 1001932 ACon1_000637 CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 P22 compound treatment -0.2 -0.178 -0.42 -0.042 -0.0315 -0.09 -0.27 -0.24984214235377 -0.514707957737918 -0.5893 -0.88 3559888 ACon1_000638 Oc1ccc(c(O)c1)c2coc3cc(O)cc(O)c3c2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 P23 compound treatment -0.167 -0.145 -0.34 -0.1 -0.0895 -0.25 -0.029 -0.0088421423537703 -0.0182159862626089 -0.3498 -0.83 3559630 ACon1_000639 CC(C)C(=O)OCC(=C)C1Oc2cc(ccc2C1OC(=O)C(C)C)C(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2291 P24 compound treatment -0.065 -0.0433 -0.1 0.138 0.149 0.41 0.077 0.0971578576462297 0.200158075880058 0.2923 0.6275 3558347 ACon1_000640 C[C@]1(CCC[C@]2(C)C1CC[C@]3(CC4CC[C@]32O)CC4=C)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 A01 compound treatment -0.306 -0.284 -0.67 0.04 0.0505 0.14 0.083 0.10315785764623 0.212518871850398 -0.1833 -0.2562 3558339 ACon1_000641 COC(=O)C1=C[C@@H](O)[C@@H](O)[C@@H](C1)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)/C=C/c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 A02 compound treatment 0.038 0.0597 0.14 -0.24 -0.229 -0.63 -0.024 -0.0038421423537703 -0.00791532295399254 -0.2876 -0.4452 3558365 ACon1_000642 CC(=CCC/C(=C/C(C/C(=C/C(CC(C)(O)C=C)OC(=O)C)/C)OC(=O)C)/C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 A03 compound treatment 0.083 0.105 0.25 0.0 0.0105 0.03 -0.242 -0.22184214235377 -0.457024243209666 -0.105 -0.2019 3558431 ACon1_000643 CC(=CCC(O)/C(=C/CCC(C)(OC1OC(CO)C(O)C(O)C1O)C=C)/C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 A04 compound treatment 0.231 0.253 0.59 -0.19 -0.179 -0.49 -0.115 -0.0948421423537703 -0.195387395170811 -0.0543 -0.0682 3559889 ACon1_000644 CCC(=O)OCC1=CCCC2C(C)(CCC(C)CC(=O)O)C(C)CCC21C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 A05 compound treatment -0.167 -0.145 -0.34 -0.227 -0.216 -0.59 0.0 0.0201578576462297 0.0415278609273661 -0.5168 -0.752 3558559 ACon1_000645 COc1cc2ccc(=O)oc2cc1OCC(O)C(C)(C)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 A06 compound treatment -0.227 -0.205 -0.48 0.0 0.0105 0.03 -0.265 -0.24484214235377 -0.504407294429302 -0.5534 -0.7917 3558221 ACon1_000646 C[C@@H]1CC[C@]2(C)[C@H](CC[C@@H](O)[C@]2(C)O)[C@@]1(C)CC(=O)c3ccoc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 A07 compound treatment -0.318 -0.296 -0.7 -0.136 -0.125 -0.34 -0.083 -0.0628421423537703 -0.129463149995666 -0.6763 -0.8578 3614399 ACon1_000647 COc1cc(O)cc2cc3C[C@](C)(O)CC(=O)c3c(O)c12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 A08 compound treatment -0.167 -0.145 -0.34 -0.15 -0.139 -0.38 -0.206 -0.18584214235377 -0.382859467387628 -0.6397 -0.9986 3559065 ACon1_000648 COc1cc2OC(C)(C)C=Cc2c3oc(cc(=O)c13)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 A09 compound treatment -0.182 -0.16 -0.38 -0.05 -0.0395 -0.11 0.367 0.38715785764623 0.797596547779808 0.1801 0.2026 3557259 ACon1_000649 COc1c(C)c(oc(=O)c1C)[C@@]2(C)O[C@H]2/C(=C\C(=C\[C@@]3(C)O[C@@H](C)[C@]4(C)OC43)\C)/C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 A10 compound treatment 0.043 0.0647 0.15 -0.037 -0.0265 -0.07 0.032 0.0521578576462297 0.107452106102511 0.1079 0.5397 3559150 ACon1_000650 COc1ccc(cc1O)c2coc3cc(O)ccc3c2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 A11 compound treatment -0.2 -0.178 -0.42 0.0 0.0105 0.03 -0.207 -0.18684214235377 -0.384919600049352 -0.4477 -0.7853 3553959 ACon1_000651 CC1C2C(CC(C)(O)C3CC4OC4(C)C3(O)C2=O)OC1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 A12 compound treatment -0.348 -0.326 -0.77 0.043 0.0535 0.15 -0.03 -0.0098421423537703 -0.0202761189243322 -0.37 -0.4732 3614402 ACon1_000652 COc1ccc(cc1)C2Oc3cc(OC)ccc3CC2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 A13 mock treatment -0.197 -0.175 -0.41 0.0 0.0105 0.03 -0.241 -0.22084214235377 -0.454964110547943 -0.4841 -0.7874 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 A14 mock treatment 0.192 0.214 0.5 -0.115 -0.104 -0.29 0.012 0.0321578576462297 0.0662494528680453 0.1627 0.2793 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 A15 compound treatment -0.042 -0.0203 -0.05 0.591 0.602 1.65 -0.209 -0.18884214235377 -0.389039865372798 0.702 0.4133 3557496 ACon1_000653 CC(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)/C=C/[C@@]2(O)C(=CC(=O)CC2(C)C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 A16 compound treatment 0.037 0.0587 0.14 -0.05 -0.0395 -0.11 -0.097 -0.0768421423537703 -0.158305007259792 -0.0743 -0.3145 3554158 ACon1_000654 CCC(C)C1NC(=O)c2c1n(C)c3ccccc3c2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 A17 compound treatment 0.13 0.152 0.36 0.095 0.106 0.29 -0.064 -0.0438421423537703 -0.0903206294229235 0.3213 0.6857 3558190 ACon1_000655 C[C@H]1[C@@]2(O)[C@H](CC3C4CC=C5C[C@H](CC[C@]5(C)C4CC[C@@]32C)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)O[C@@]71CCC(C)CO7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 A18 compound treatment 0.571 0.593 1.39 0.4 0.411 1.13 0.966 0.98615785764623 2.03161601215205 2.6292 0.9702 3554284 ACon1_000656 CCCCCCC1OC(=O)CCCC(O)/C=C\C1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 A19 compound treatment -0.364 -0.342 -0.81 -0.304 -0.293 -0.81 -0.25 -0.22984214235377 -0.473505304503453 -1.2039 -0.9755 3551961 ACon1_000657 C/C(=C\C(=O)OC1C(=CC=C(C=O)C1(C)C)C)/CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 A20 compound treatment 0.032 0.0537 0.13 0.0 0.0105 0.03 0.156 0.17615785764623 0.362908556156197 0.2991 0.7763 3558454 ACon1_000658 CC1CCC23CCC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C13C(=CC2(C)C)C=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 A21 compound treatment -0.333 -0.311 -0.73 -0.208 -0.197 -0.54 0.097 0.11715785764623 0.241360729114524 -0.5968 -0.6329 3558413 ACon1_000659 C[C@]1(O)CC[C@H]2[C@@H]1[C@H](O[C@@H]3O[C@H](COC(=O)/C=C/c4ccc(O)c(O)c4)[C@@H](O)[C@H](O)[C@H]3O)OC=C2C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 A22 compound treatment -1.182 -1.16 -2.73 -0.667 -0.656 -1.8 -1.323 -1.30284214235377 -2.68402765053253 -4.167 -0.9847 3553177 ACon1_000660 CC(=C)C(=O)O[C@H]1C[C@@]2(C)OC(=CC2=O)/C(=C\[C@H]3OC(=O)C(=C)C31)/COC(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 A23 compound treatment -0.2 -0.178 -0.42 -0.048 -0.0375 -0.1 -0.074 -0.0538421423537703 -0.110921956040156 -0.3657 -0.8199 3558349 ACon1_000661 CCC(C)C(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC(=O)CC(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 A24 compound treatment -0.056 -0.0343 -0.08 -0.444 -0.433 -1.19 -0.778 -0.75784214235377 -1.56125534989334 -1.6357 -0.8323 3559855 ACon1_000662 CC/C=C\C=C\C(O)C/C=C\CCCCCCCC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 B01 compound treatment -0.396 -0.374 -0.88 -0.111 -0.1 -0.28 -0.143 -0.12284214235377 -0.253071109699062 -0.8139 -0.8505 3558522 ACon1_000663 CC(C)CC(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]3C[C@H](O)[C@@](C)(O)[C@H]31 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 B02 compound treatment 0.148 0.17 0.4 0.217 0.228 0.63 0.259 0.27915785764623 0.575102220313694 0.9234 0.9839 3558331 ACon1_000664 CC1OC(OC2C(O)C(O)COC2OC3CCC4(C)C(CCC5(C)C4CC=C6C7CC(C)(C)CCC7(CCC65C)C(=O)O)C3(C)CO)C(O)C(OC8OCC(OC(=O)C)C(OC(=O)C)C8O)C1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 B03 compound treatment 0.0 0.0217 0.05 0.143 0.154 0.42 0.0 0.0201578576462297 0.0415278609273661 0.297 0.6955 3558658 ACon1_000665 C[C@@H]1C[C@H]2OC(=O)C(=C)[C@@H]2[C@H](OC(=O)C(=C)C)[C@@H](OC(=O)C(=C)C)[C@@](C)(O)C(=O)[C@H]3O[C@H]31 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 B04 compound treatment -0.074 -0.0523 -0.12 -0.182 -0.171 -0.47 0.0 0.0201578576462297 0.0415278609273661 -0.3191 -0.653 3557543 ACon1_000666 CC(OC1OC(CO)C(O)C(O)C1O)/C=C/C2(O)C(C)CC(O)CC2(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 B05 compound treatment 0.0 0.0217 0.05 0.13 0.141 0.39 -0.179 -0.15884214235377 -0.3272358855211 0.0634 0.1247 3558677 ACon1_000667 C[C@@]1(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CCC[C@@]3(C)[C@H](CCC4=CCOC4=O)C(=C)CC[C@H]13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 B06 compound treatment -0.136 -0.114 -0.27 0.069 0.0795 0.22 -0.036 -0.0158421423537703 -0.0326369148946718 -0.048 -0.1378 3559891 ACon1_000668 CC(CO[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O)C3(O)COC(=O)C3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 B07 compound treatment -0.043 -0.0213 -0.05 -0.182 -0.171 -0.47 0.387 0.40715785764623 0.838799201014273 0.1833 0.1903 3558735 ACon1_000669 CC1CCC2(C)C(CCC=C2C(=O)O)C1(C)CCC3=CC(=O)OC3O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 B08 compound treatment 0.0 0.0217 0.05 0.0 0.0105 0.03 -0.034 -0.0138421423537703 -0.0285166495712253 0.0297 0.4553 3557836 ACon1_000670 COc1cc(/C=C/C(=O)O[C@@H]2[C@@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)O[C@@H](OCCc4ccc(O)c(O)c4)[C@H](O)[C@H]2O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 B09 compound treatment -0.154 -0.132 -0.31 -0.182 -0.171 -0.47 0.036 0.0561578576462297 0.115692636749404 -0.385 -0.6678 3558686 ACon1_000671 COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2OC(=O)\C=C\c4cc(OC)c(O)c(OC)c4)cc(OC)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 B10 compound treatment 0.19 0.212 0.5 0.1 0.111 0.3 0.176 0.19615785764623 0.404111209390662 0.6961 0.9811 1417265 ACon1_000672 OC1CCn2c1nc3ccccc3c2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 B11 compound treatment -0.05 -0.0283 -0.07 0.0 0.0105 0.03 -0.129 -0.10884214235377 -0.224229252434936 -0.1512 -0.6416 3557345 ACon1_000673 CC(=O)c1c(O)cc(O)c(C(=O)C)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 B12 compound treatment -0.481 -0.459 -1.08 0.444 0.455 1.25 -0.805 -0.78484214235377 -1.61687893175987 -0.8363 -0.3618 3558110 ACon1_000674 COc1cc(/C=C/c2ccccc2)cc(O)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 B13 mock treatment -0.58 -0.558 -1.31 0.0 0.0105 0.03 -0.103 -0.0828421423537703 -0.170665803230131 -0.8401 -0.6341 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 B14 mock treatment 0.12 0.142 0.33 -0.294 -0.283 -0.78 -0.069 -0.0488421423537703 -0.10062129273154 -0.3154 -0.3697 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 B15 compound treatment 0.208 0.23 0.54 0.16 0.171 0.47 0.065 0.0851578576462297 0.175436483939379 0.6838 0.9285 3559744 ACon1_000675 CC(CCO)CC[C@@H]1C(=C)CC[C@@H]2[C@@](C)(CCC[C@@]12C)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 B16 compound treatment -0.346 -0.324 -0.76 -0.227 -0.216 -0.59 -0.231 -0.21084214235377 -0.43436278393071 -1.0347 -0.9757 3553396 ACon1_000676 CC(=O)OCC1(C)CC2[C@]3(CO[C@]42CCC5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6CC[C@@]5(C)[C@]4(C)C[C@H]3O)[C@@H](O)C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 B17 compound treatment -0.37 -0.348 -0.82 -0.25 -0.239 -0.66 -0.286 -0.26584214235377 -0.54767008032549 -1.1692 -0.9866 3489715 ACon1_000677 CC1CCC2(CCC3(C(=O)O)C(=CCC4C5(C)CCC(OC6OC(C)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1C)C(=O)OC7OC(CO)C(O)C(O)C7O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 B18 compound treatment -0.208 -0.186 -0.44 -0.136 -0.125 -0.34 0.12 0.14015785764623 0.288743780334159 -0.2854 -0.4545 3557359 ACon1_000678 CC(C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)n4c1nc5ccccc5c4=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 B19 compound treatment 0.136 0.158 0.37 -0.136 -0.125 -0.34 -0.071 -0.0508421423537703 -0.104741558054986 -0.0454 -0.0877 3558569 ACon1_000679 CC1=C(CCC2=CC(O)OC2=O)[C@@]3(C)CCC[C@@]4(C)[C@@H]3C(OC4=O)C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 B20 compound treatment 0.143 0.165 0.39 0.0 0.0105 0.03 -0.037 -0.0168421423537703 -0.0346970475563951 0.2203 0.565 3557575 ACon1_000680 OCCc1ccc(O)c(OC2OC(CO)C(O)C(O)C2O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 B21 compound treatment 0.087 0.109 0.26 0.273 0.284 0.78 0.0 0.0201578576462297 0.0415278609273661 0.6214 0.7568 3557374 ACon1_000681 C/C=C/C=C/C1C=CC2CC(C)CCC2C1(C)\C(=C/3\C(=O)NC(C(C)O)C3=O)\O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 B22 compound treatment 0.182 0.204 0.48 0.15 0.161 0.44 0.326 0.34615785764623 0.713131108649154 0.943 0.9765 3558646 ACon1_000682 CC(C)(O)CCC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)C(OC5OC(CO)C(O)C(O)C5O)C4(C)C)C3(C)C(=O)CC12C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 B23 compound treatment 0.091 0.113 0.27 -0.095 -0.0845 -0.23 -0.026 -0.0058421423537703 -0.0120355882774391 0.0121 0.0343 3558270 ACon1_000683 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)c(O)c3)[C@H](O)[C@@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H]2OC(=O)/C=C/c5ccc(O)c(O)c5)[C@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 B24 compound treatment 2.75 2.77 3.58 0.381 0.392 1.08 0.59 0.61015785764623 1.2570061313441 3.4147 0.8655 3558889 ACon1_000684 C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C5[C@@H]6CC(C)(C)CC[C@@]6(CC[C@]54C(=O)O)C(=O)OC7OC(CO)C(O)C(O)C7O)C2(C)C)[C@H](O)[C@@H](O)[C@@H]1OC8OC(CO)C(O)C(O)C8O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 C01 compound treatment -0.13 -0.108 -0.25 0.083 0.0935 0.26 -0.015 0.0051578576462297 0.0106258710015169 0.0074 0.0204 3558360 ACon1_000685 COC(=O)[C@]1(C)CC[C@H](OC(=O)C)[C@@]2(C)C1C[C@@H](OC(=O)C)C3=C2CC[C@](C)(C=C)[C@@H]3OC(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 C02 compound treatment -0.143 -0.121 -0.29 0.467 0.478 1.31 0.091 0.11115785764623 0.228999933144184 0.725 0.5322 3558319 ACon1_000686 C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C)C4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CCC3=C2)c6ccc(=O)oc6)[C@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 C03 compound treatment -0.208 -0.186 -0.44 -0.13 -0.119 -0.33 -0.351 -0.33084214235377 -0.681578703337503 -0.8361 -0.9563 3558457 ACon1_000687 CC(CC[C@@]1(C)[C@H](C)CC[C@]2(C)C1CCC=C2CO)CC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 C04 compound treatment -0.154 -0.132 -0.31 -0.038 -0.0275 -0.08 0.036 0.0561578576462297 0.115692636749404 -0.1565 -0.4595 3553465 ACon1_000688 CC(C)(O)[C@@H]1CC[C@]2(CO)[C@@H](O)CC[C@](C)(O)[C@H]2[C@@H]1O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 C05 compound treatment 0.087 0.109 0.26 -0.08 -0.0695 -0.19 0.103 0.12315785764623 0.253721525084863 0.1839 0.4511 3558579 ACon1_000689 COc1cc2OC(CC(=O)c2c(O)c1OC)c3ccc(O)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 C06 compound treatment 0.208 0.23 0.54 -0.095 -0.0845 -0.23 0.286 0.30615785764623 0.630725802180222 0.5421 0.6287 3554662 ACon1_000690 COC(=O)C1(Cc2ccc(O)cc2)OC(=O)C(=C1c3ccc(O)cc3)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 C07 compound treatment -0.387 -0.365 -0.86 -0.25 -0.239 -0.66 0.067 0.0871578576462297 0.179556749262825 -0.7724 -0.704 3558617 ACon1_000691 COC(=O)C1=COC(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\C)/C1CC(=O)OCCc4ccc(O)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 C08 compound treatment -0.125 -0.103 -0.24 -0.043 -0.0325 -0.09 -0.214 -0.19384214235377 -0.399340528681415 -0.4224 -0.8875 3559200 ACon1_000692 COc1cc2occ(c3ccc4OCOc4c3)c(=O)c2c(OC)c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 C09 compound treatment -0.333 -0.311 -0.73 -0.273 -0.262 -0.72 -0.324 -0.30384214235377 -0.625955121470975 -1.2006 -0.9976 3554819 ACon1_000693 COc1cc(=O)oc(/C(=C/C(=C/C(=C/C2(C)OC(C)C3(C)OC32)/C)/C)/C)c1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 C10 compound treatment -0.174 -0.152 -0.36 -0.091 -0.0805 -0.22 -0.353 -0.33284214235377 -0.68569896866095 -0.7304 -0.9077 3558246 ACon1_000694 CC(C)C(=O)c1c(O)cc2OC(C)(C)C(CC=C(C)C)Cc2c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 C11 mock treatment -0.043 -0.0213 -0.05 0.227 0.238 0.65 -0.147 -0.12684214235377 -0.261311640345955 0.197 0.2795 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 C12 mock treatment -0.259 -0.237 -0.56 -0.045 -0.0345 -0.09 0.026 0.0461578576462297 0.0950913101321712 -0.3221 -0.5609 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 C13 compound treatment -0.229 -0.207 -0.49 0.25 0.261 0.72 -0.087 -0.0668421423537703 -0.137703680642559 0.0522 0.0595 3558047 ACon1_000695 COc1cc(CCO)ccc1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 C14 compound treatment -0.036 -0.0143 -0.03 0.04 0.0505 0.14 -0.229 -0.20884214235377 -0.430242518607264 -0.1877 -0.414 3614417 ACon1_000696 COC1CC(OC(O)C(O)C(O)C(O)C(O)CO)c2c(O)c3c(=O)oc(C)cc3cc2OC1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 C15 mock treatment 0.087 0.109 0.26 -0.182 -0.171 -0.47 0.026 0.0461578576462297 0.0950913101321712 -0.0695 -0.1277 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 C16 mock treatment 0.0 0.0217 0.05 -0.24 -0.229 -0.63 -0.207 -0.18684214235377 -0.384919600049352 -0.5568 -0.752 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 C17 compound treatment -0.375 -0.353 -0.83 -0.522 -0.511 -1.41 -0.594 -0.57384214235377 -1.18219094013626 -1.9738 -0.9792 3558236 ACon1_000697 CC(C)C1(CC12)C(=O)CC2(C)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 C18 compound treatment 0.217 0.239 0.56 0.0 0.0105 0.03 0.32 0.34015785764623 0.700770312678814 0.7455 0.8298 3557265 ACon1_000698 CC(=CCC/C(=C/CC/C(=C/Cc1c(C)cc(O)cc1O)/C)/C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 C19 compound treatment -0.031 -0.00935 -0.02 -0.043 -0.0325 -0.09 0.143 0.16315785764623 0.336126831553794 0.1299 0.3727 3558297 ACon1_000699 CC(C)c1cc2CCC3C(C)(C)CCC[C@]3(C(=O)O)c2cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 C20 compound treatment -0.083 -0.0613 -0.14 -0.28 -0.269 -0.74 0.0 0.0201578576462297 0.0415278609273661 -0.4868 -0.6444 3558260 ACon1_000700 CC(C)C(O)(C(C)O)C(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 C21 compound treatment -0.357 -0.335 -0.79 0.042 0.0525 0.14 -0.158 -0.13784214235377 -0.283973099624911 -0.5361 -0.6301 3558324 ACon1_000701 CC(C)c1cc2CC[C@H]3C(C)(C)CCC[C@]3(C)c2cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 C22 compound treatment 0.13 0.152 0.36 0.348 0.359 0.99 0.242 0.26215785764623 0.540079965064398 1.0866 0.9218 3558258 ACon1_000702 C[C@H](O)C1=CC2(CC[C@H]3[C@@H]2[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)OC=C3C(=O)O)OC1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 C23 compound treatment 0.308 0.33 0.78 0.364 0.375 1.03 0.469 0.48915785764623 1.00773007927558 1.6237 0.9926 3555893 ACon1_000703 OC[C@H]1O[C@@H](Oc2cc(C(=O)O)c(O)c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 C24 compound treatment 0.357 0.379 0.89 0.125 0.136 0.37 0.486 0.50615785764623 1.04275233452488 1.3313 0.9368 3557293 ACon1_000704 COC(=O)c1cccc2oc3cc(CO)cc(O)c3c(=O)c12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 D01 compound treatment -0.031 -0.00935 -0.02 -0.115 -0.104 -0.29 -0.214 -0.19384214235377 -0.399340528681415 -0.409 -0.8308 3557722 ACon1_000705 COc1ccc2ccc(=O)oc2c1CC(O)C(C)(C)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 D02 compound treatment -0.28 -0.258 -0.61 0.0 0.0105 0.03 -0.108 -0.0878421423537703 -0.180966466538748 -0.4386 -0.691 3553508 ACon1_000706 CC(C)C(=O)O[C@@H]1[C@@H](OC(=O)C)[C@@H](OC(=O)C)C(C)(C)/C=C/[C@@](C)(O)C(=O)[C@@]2(O)[C@H](OC(=O)C)[C@@](C)(OC(=O)C)[C@H](OC(=O)C)[C@@H]2[C@H]3OC(=O)CC[C@]31OC(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 D03 compound treatment -0.24 -0.218 -0.51 -0.074 -0.0635 -0.17 0.06 0.0801578576462297 0.165135820630763 -0.3019 -0.5324 3558643 ACon1_000707 COc1cc(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)c4c(cc(=O)oc4c1)c5ccc(O)c(O)c5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 D04 compound treatment -0.043 -0.0213 -0.05 -0.346 -0.335 -0.92 0.034 0.0541578576462297 0.111572371425957 -0.4967 -0.5342 1279467 ACon1_000708 COC(=O)C(Cc1ccccc1)NC(=O)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 D05 compound treatment -0.304 -0.282 -0.66 0.0 0.0105 0.03 0.0 0.0201578576462297 0.0415278609273661 -0.3428 -0.5146 3614423 ACon1_000709 COC(=O)C1=CC=CC(CC(O)C(=O)O)C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 D06 compound treatment -0.24 -0.218 -0.51 -0.077 -0.0665 -0.18 -0.135 -0.11484214235377 -0.236590048405276 -0.5386 -0.9063 3558535 ACon1_000710 C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C5C6CC(C)(C)CC[C@@]6(CC[C@]54C(=O)O)C(=O)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C2(C)C)[C@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 D07 compound treatment 0.0 0.0217 0.05 0.095 0.106 0.29 -0.25 -0.22984214235377 -0.473505304503453 -0.0765 -0.1373 3614426 ACon1_000711 CC1CC(=O)C2=C(O1)OC3(C)CCC4(O)C(C)(C)C5OC5C(=O)C4(C)C3C2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 D08 compound treatment 0.269 0.291 0.68 0.043 0.0535 0.15 0.026 0.0461578576462297 0.0950913101321712 0.5346 0.7574 3554252 ACon1_000712 CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(O)COP(=O)(O)OCC[N+](C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 D09 compound treatment -0.299 -0.277 -0.65 -0.069 -0.0585 -0.16 -0.4 -0.37984214235377 -0.782525203761944 -0.9212 -0.8932 3558720 ACon1_000713 COc1cc(/C=C/c2cc(O)cc(O)c2)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 D10 compound treatment 0.222 0.244 0.57 0.042 0.0525 0.14 0.114 0.13415785764623 0.276382984363819 0.5739 0.8795 3554771 ACon1_000714 COc1c(O)ccc2C([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c4cc(C)cc(O)c4C(=O)c12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 D11 mock treatment -0.308 -0.286 -0.67 0.037 0.0475 0.13 -0.156 -0.13584214235377 -0.279852834301465 -0.4751 -0.6411 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 D12 mock treatment -0.097 -0.0753 -0.18 0.452 0.463 1.27 -0.22 -0.19984214235377 -0.411701324651754 0.3938 0.2922 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 D13 compound treatment 0.063 0.0847 0.2 0.074 0.0845 0.23 -0.069 -0.0488421423537703 -0.10062129273154 0.191 0.593 3614428 ACon1_000715 COC(=O)c1c(C)cc2CC3(Oc2c(C)c1=O)C(C)CCC(C(C)(C)O)C3(C)CCC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 D14 compound treatment -0.115 -0.0933 -0.22 -0.125 -0.114 -0.31 -0.444 -0.42384214235377 -0.873171040877768 -0.8125 -0.8519 3553648 ACon1_000716 CC(C)CC1NC(=O)C2CCCN2C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 D15 mock treatment -0.087 -0.0653 -0.15 -0.077 -0.0665 -0.18 -0.047 -0.0268421423537703 -0.0552983741736279 -0.2261 -0.9228 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 D16 mock treatment -0.16 -0.138 -0.33 -0.037 -0.0265 -0.07 -0.077 -0.0568421423537703 -0.117102354025326 -0.2975 -0.8417 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 D17 compound treatment 0.25 0.272 0.64 0.455 0.466 1.28 0.121 0.14115785764623 0.290803912995882 1.2754 0.874 3558202 ACon1_000717 C[C@@H]1O[C@@H](O[C@@H]2[C@@H]3O[C@]3(CO)[C@@H]4[C@H]2C=CO[C@H]4O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](OC(=O)/C=C/c6ccccc6)[C@H](OC(=O)C)[C@H]1OC(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 D18 compound treatment 0.087 0.109 0.26 0.182 0.193 0.53 -0.167 -0.14684214235377 -0.302514293580421 0.2784 0.4212 3558526 ACon1_000718 COc1ccc2ccc(=O)oc2c1CC(O)C(C)(C)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 D19 compound treatment -0.111 -0.0893 -0.21 0.135 0.146 0.4 -0.064 -0.0438421423537703 -0.0903206294229235 0.0574 0.1246 3614429 ACon1_000719 COc1cccc2oc3OC=C(CO)C=C(C(=O)O)c3c(=O)c12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 D20 compound treatment 0.04 0.0617 0.15 0.077 0.0875 0.24 0.075 0.0951578576462297 0.196037810556612 0.3358 0.9803 3558603 ACon1_000720 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5[C@H](O)C[C@]43C)C2C1)C(=O)O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 D21 compound treatment -0.036 -0.0143 -0.03 0.0 0.0105 0.03 0.345 0.36515785764623 0.752273629221896 0.4316 0.5727 3614430 ACon1_000721 C[C@@H]1C[C@H]2OC(=O)[C@@]3(C)CCC[C@](C)(C23)[C@@]1(O)CCC4=CC(=O)OC4O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 D22 compound treatment -0.167 -0.145 -0.34 -0.391 -0.38 -1.05 -0.089 -0.0688421423537703 -0.141823945966005 -0.8828 -0.7961 3558751 ACon1_000722 COc1ccc(cc1OC)[C@@H]2O[C@H]([C@@H](C)[C@@H]2C)c3ccc(OC)c(OC)c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 D23 compound treatment -0.111 -0.0893 -0.21 0.115 0.126 0.34 -0.256 -0.23584214235377 -0.485866100473792 -0.2027 -0.3208 3554692 ACon1_000723 COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\C)/C1CC(=O)OC[C@H]3O[C@@H](OCCc4ccc(O)cc4)[C@H](OC(=O)CC5\C(=C\C)\C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)OC=C5C(=O)OC)[C@@H](O)[C@@H]3O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 D24 compound treatment -0.15 -0.128 -0.3 -0.214 -0.203 -0.56 -0.107 -0.0868421423537703 -0.178906333877024 -0.6004 -0.9096 3554061 ACon1_000724 CC1CCC/C=C/C(=O)c2c(O)cc(O)cc2CC(=O)O1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 E01 mock treatment 0.114 0.136 0.32 -0.292 -0.281 -0.77 0.125 0.14515785764623 0.299044443642775 -0.0896 -0.1009 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 E02 mock treatment 0.08 0.102 0.24 -0.174 -0.163 -0.45 -0.01 0.0101578576462297 0.0209265343101333 -0.1092 -0.2143 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 E03 compound treatment 0.04 0.0617 0.15 -0.217 -0.206 -0.57 -0.243 -0.22284214235377 -0.45908437587139 -0.5088 -0.6839 3558404 ACon1_000725 CC(C)c1ccc2c(CCC3[C@@](C)(CCC[C@@]32C)C(=O)O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 E04 compound treatment 0.038 0.0597 0.14 -0.095 -0.0845 -0.23 0.032 0.0521578576462297 0.107452106102511 0.0091 0.0311 3558499 ACon1_000726 OCC1OC(Oc2ccc(/C=C/C(=O)OC3COC(OCC4OC(OC(C#N)c5ccccc5)C(O)C(O)C4O)C(O)C3O)cc2)C(O)C(O)C1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 E05 compound treatment -0.64 -0.618 -1.45 -0.762 -0.751 -2.06 -0.333 -0.31284214235377 -0.644496315426484 -2.404 -0.9223 3558134 ACon1_000727 Cc1c(O)cc2OC(CC(=O)c2c1O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 E06 compound treatment 0.524 0.546 1.28 0.316 0.327 0.9 -0.067 -0.0468421423537703 -0.0965010274080934 1.2034 0.7669 2082654 ACon1_000728 COc1ccc(cc1OC)c2oc3c(OC)c(OC)c(OC)c(O)c3c(=O)c2OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 E07 compound treatment -0.048 -0.0263 -0.06 -0.05 -0.0395 -0.11 0.321 0.34115785764623 0.702830445340537 0.3074 0.4306 3557964 ACon1_000729 CC(=O)OC1C(O)C(O)C(CO)OC1Oc2c(oc3cc(O)cc(O)c3c2=O)c4ccc(O)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 E08 compound treatment -0.043 -0.0213 -0.05 -0.409 -0.398 -1.09 -0.267 -0.24684214235377 -0.508527559752748 -0.9547 -0.7902 3614436 ACon1_000730 COc1ccc(cc1)c2coc3c(CC=C(C)C)c(O)c(OC)cc3c2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 E09 mock treatment 0.095 0.117 0.27 -0.125 -0.114 -0.31 0.107 0.12715785764623 0.261962055731756 0.1281 0.26 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 E10 mock treatment -0.083 -0.0613 -0.14 0.048 0.0585 0.16 -0.133 -0.11284214235377 -0.232469783081829 -0.1247 -0.3927 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 E11 compound treatment -0.24 -0.218 -0.51 0.048 0.0585 0.16 -0.286 -0.26584214235377 -0.54767008032549 -0.5199 -0.677 1102884 ACon1_000731 Cc1cc(O)c(O)c(Oc2cc(C)cc(O)c2O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 E12 compound treatment -0.091 -0.0693 -0.16 -0.212 -0.201 -0.55 -0.421 -0.40084214235377 -0.825787989658132 -0.8905 -0.884 3614439 ACon1_000732 Cc1cc(O)c(C)c2OC(=O)c3c(C)cc(O)c(C)c3Oc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 E13 compound treatment 0.205 0.227 0.53 0.042 0.0525 0.14 0.25 0.27015785764623 0.556561026358185 0.7125 0.9087 3558045 ACon1_000733 O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)/C=C/c2ccccc2)[C@H]1O)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 E14 compound treatment -0.267 -0.245 -0.58 -0.045 -0.0345 -0.09 0.116 0.13615785764623 0.280503249687266 -0.2259 -0.3483 3557896 ACon1_000734 CC1OC(OCC2OC(Oc3cc(O)c4c(=O)c(coc4c3)c5ccc(O)cc5)C(O)C(O)C2O)C(O)C(O)C1OC6OC(CO)C(O)C(O)C6O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 E15 compound treatment -0.04 -0.0183 -0.04 -0.12 -0.109 -0.3 0.097 0.11715785764623 0.241360729114524 -0.0592 -0.1526 3555889 ACon1_000735 OC[C@H]1O[C@@H](OC/C/2=C\[C@H]3OC(=O)C(=C)[C@@H]3[C@@H](O)C/C(=C\CC2)/C=O)[C@H](OC(=O)Cc4ccc(O)cc4)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 E16 compound treatment -0.208 -0.186 -0.44 -0.2 -0.189 -0.52 -0.517 -0.49684214235377 -1.02356072518357 -1.1446 -0.9312 3557786 ACon1_000736 CC1(C)[C@@H](O)C(=O)C[C@@]2(C)C1CC[C@@]3(C)O[C@](C)(CCC32)C=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 E17 mock treatment -0.224 -0.202 -0.48 0.019 0.0295 0.08 -0.041 -0.0208421423537703 -0.0429375782032882 -0.2527 -0.5213 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 E18 mock treatment -0.125 -0.103 -0.24 0.053 0.0635 0.17 0.037 0.0571578576462297 0.117752769411127 0.0284 0.0884 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 E19 compound treatment 0.143 0.165 0.39 0.0 0.0105 0.03 0.12 0.14015785764623 0.288743780334159 0.4071 0.8411 3558389 ACon1_000737 CC(C)C1CC=C(C)C(O)CCC(=C)CC1OC2OC(COC(=O)C)C(O)C(O)C2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 E20 compound treatment -0.136 -0.114 -0.27 0.0 0.0105 0.03 -0.179 -0.15884214235377 -0.3272358855211 -0.3275 -0.7713 3558256 ACon1_000738 OC[C@H]1O[C@@H](Oc2ccc(/C=C/C(=O)O)cc2)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 E21 compound treatment 0.043 0.0647 0.15 0.091 0.102 0.28 0.143 0.16315785764623 0.336126831553794 0.443 0.9576 3558369 ACon1_000739 C[C@@H]1C[C@H]2OC(=O)[C@@]3(C)CCC[C@](C)(C23)[C@@]1(O)CCc4ccoc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 E22 compound treatment -0.217 -0.195 -0.46 -0.105 -0.0945 -0.26 -0.25 -0.22984214235377 -0.473505304503453 -0.6885 -0.9711 3558332 ACon1_000740 Oc1ccc(cc1O)C2OC[C@@H]3[C@H](OC[C@H]23)c4ccc5OCOc5c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 E23 compound treatment 0.1 0.122 0.29 0.0 0.0105 0.03 0.152 0.17215785764623 0.354668025509304 0.3867 0.8469 3558345 ACon1_000741 COc1ccc(/C=C/C(=O)O[C@H]2[C@H](C)O[C@@H](O[C@@H]3[C@@H]4O[C@]4(CO)[C@@H]5[C@H]3C=CO[C@H]5O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](OC(=O)C)[C@@H]2OC(=O)C)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 E24 compound treatment 0.36 0.382 0.9 0.0 0.0105 0.03 0.091 0.11115785764623 0.228999933144184 0.6673 0.7198 3557578 ACon1_000742 OCC1OC(C(O)C(O)C1O)c2c(O)cc3oc(cc(=O)c3c2O)c4ccc(O)c(O)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 F01 mock treatment 0.143 0.165 0.39 -0.091 -0.0805 -0.22 0.038 0.0581578576462297 0.11981290207285 0.1652 0.3577 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 F02 mock treatment 0.083 0.105 0.25 0.136 0.147 0.4 0.103 0.12315785764623 0.253721525084863 0.5211 0.9725 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 F03 compound treatment -0.304 -0.282 -0.66 -0.217 -0.206 -0.57 -0.448 -0.42784214235377 -0.881411571524661 -1.2199 -0.9831 3558651 ACon1_000743 C[C@@H]1C[C@@H](O)C2[C@@](C)(CO)CCC[C@]2(C)[C@@]1(O)CCc3ccoc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 F04 compound treatment 0.12 0.142 0.33 -0.043 -0.0325 -0.09 -0.258 -0.23784214235377 -0.489986365797239 -0.142 -0.2369 3614448 ACon1_000744 COC(CC(OC)c1c(O)cc2cc(C)oc(=O)c2c1O)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 F05 compound treatment 0.074 0.0957 0.23 0.087 0.0975 0.27 0.04 0.0601578576462297 0.123933167396297 0.3562 0.9595 3552924 ACon1_000745 C[C@H](CCC(=C)[C@@H](C)C(=O)O)[C@H]1CCC2(C)C3=C(C[C@H](O)[C@]12C)[C@@]4(C)CC[C@@H](OC(=O)CC(=O)O)C(C)(C)C4CC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 F06 compound treatment -0.19 -0.168 -0.4 0.15 0.161 0.44 0.464 0.48415785764623 0.997429415966965 0.6019 0.5188 3554676 ACon1_000746 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C/C)/[C@@H]1CC(=O)OCCc3ccc(OC(=O)C[C@H]4\C(=C/C)\[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)OC=C4C(=O)OC)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 F07 compound treatment -0.364 -0.342 -0.81 -0.5 -0.489 -1.34 -0.5 -0.47984214235377 -0.988538469934271 -1.8122 -0.9778 3554523 ACon1_000747 COC(=O)/C/1=C/CC[C@@]2(C)O[C@@H]2[C@H]3OC(=O)C(=C)[C@@H]3[C@@H](OC(=O)\C(=C/C)\C)C1OC(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 F08 compound treatment -0.091 -0.0693 -0.16 -0.045 -0.0345 -0.09 0.161 0.18115785764623 0.373209219464813 0.0666 0.1593 3558636 ACon1_000748 CC(O)CCC1=CC[C@H]2OC(=O)C(=C)[C@@H]2CC1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 F09 mock treatment -0.625 -0.603 -1.42 -0.333 -0.322 -0.89 -0.156 -0.13584214235377 -0.279852834301465 -1.4926 -0.8798 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 F10 mock treatment 0.182 0.204 0.48 -0.048 -0.0375 -0.1 -0.048 -0.0278421423537703 -0.0573585068353511 0.1841 0.3731 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 F11 compound treatment -0.115 -0.0933 -0.22 -0.048 -0.0375 -0.1 -0.047 -0.0268421423537703 -0.0552983741736279 -0.2181 -0.8769 3558527 ACon1_000749 COc1ccc2ccc(=O)oc2c1C(OC(=O)C)C(=O)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 F12 compound treatment 0.174 0.196 0.46 0.143 0.154 0.42 0.146 0.16615785764623 0.342307229538964 0.707 0.9928 3558182 ACon1_000750 C/C=C(\C)/C(=O)O[C@H]1[C@H](OC(=O)C)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H]6O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)C(=O)O)C(C)(C)C5CC[C@]43C)C2CC1(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 F13 compound treatment 0.137 0.159 0.37 0.182 0.193 0.53 0.269 0.28915785764623 0.595703546930927 0.8649 0.983 3559736 ACon1_000751 CC(C)C(=O)O[C@@H]1c2c(C)coc2C(=O)[C@@H]3[C@@H](OC(=O)C=C(C)C)[C@H](O)C[C@H](C)[C@@]13C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 F14 compound treatment -0.542 -0.52 -1.22 -0.227 -0.216 -0.59 -0.519 -0.49884214235377 -1.02768099050701 -1.6434 -0.9637 3553501 ACon1_000752 CC(C)[C@]1(O)CC2=CC[C@H](OC1=O)/C(=C\[C@H]3OC(=O)C(=C)[C@@H]3[C@@H](C2)OC(=O)/C(=C/CO)/CO)/C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 F15 compound treatment 0.0 0.0217 0.05 0.2 0.211 0.58 0.367 0.38715785764623 0.797596547779808 0.8239 0.8351 3559723 ACon1_000753 C/C(=C\CO)/C(=O)O[C@@H]1C\C(=C\CC[C@@]2(CO)OC2[C@H]3OC(=O)C(=C)C31)\C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 F16 compound treatment -0.269 -0.247 -0.58 -0.435 -0.424 -1.17 -0.296 -0.27584214235377 -0.568271406942723 -1.3374 -0.9406 3558093 ACon1_000754 COC1CC(O[C@H]2CC[C@]3(C)C4[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@]5(C)[C@H](CC[C@]5(O)C4CC=C3C2)C(=O)C)OC(C)C1OC6CC(OC)C(OC7CC(OC)C(OC8OC(C)C(OC9OC(CO)C(O)C(O)C9O)C(OC)C8O)C(C)O7)C(C)O6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 F17 mock treatment -0.208 -0.186 -0.44 -0.095 -0.0845 -0.23 0.037 0.0571578576462297 0.117752769411127 -0.3191 -0.6259 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 F18 mock treatment 0.043 0.0647 0.15 -0.125 -0.114 -0.31 -0.154 -0.13384214235377 -0.275732568978018 -0.253 -0.5684 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 F19 compound treatment 0.273 0.295 0.69 0.35 0.361 0.99 0.138 0.15815785764623 0.325826168245178 1.1603 0.9266 3554275 ACon1_000755 CCCCCC1=C(O)/C(=C/C(=O)O)/OC1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 F20 compound treatment -0.19 -0.168 -0.4 0.0 0.0105 0.03 -0.103 -0.0828421423537703 -0.170665803230131 -0.3105 -0.7183 3558634 ACon1_000756 CCC(C)(O)CC(=O)O[C@H]/1C[C@@H]2[C@H](OC(=O)C2=C)[C@@H]3O[C@]3(C)CC\C=C1/C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 F21 compound treatment -0.083 -0.0613 -0.14 -0.364 -0.353 -0.97 -0.108 -0.0878421423537703 -0.180966466538748 -0.7485 -0.7497 3614460 ACon1_000757 CCC(C)/C=C(\C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(=O)C)C(=O)C2=CN1CCCC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 F22 compound treatment 0.15 0.172 0.4 -0.15 -0.139 -0.38 0.265 0.28515785764623 0.587463016284034 0.3511 0.4338 3555003 ACon1_000758 COc1cc(oc(=O)c1)c2c(C)cc(O)cc2O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 F23 compound treatment -0.455 -0.433 -1.02 -0.429 -0.418 -1.15 -0.6 -0.57984214235377 -1.1945517361066 -1.9421 -0.9978 3557852 ACon1_000759 C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(C5CC[C@]43C)C(=O)O)C2[C@]1(C)O)C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 F24 compound treatment 0.2 0.222 0.52 0.7 0.711 1.95 0.237 0.25715785764623 0.529779301755782 1.7341 0.8301 3558059 ACon1_000760 COc1ccc(cc1)C2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](OC5OCC(O)(CO)C5O)[C@H](O)[C@H]4O)cc3O2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 G01 compound treatment -0.04 -0.0183 -0.04 0.167 0.178 0.49 0.124 0.14415785764623 0.296984310981052 0.4282 0.7476 3558424 ACon1_000761 COc1ccc(cc1)c2coc3c(OC)c(OC)cc(OC4OC(CO)C(O)C(O)C4OC5OCC(O)C(O)C5O)c3c2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 G02 compound treatment 0.143 0.165 0.39 0.24 0.251 0.69 0.0 0.0201578576462297 0.0415278609273661 0.6451 0.8155 3558440 ACon1_000762 C[C@H]1[C@H]2[C@H](OC1=O)[C@@H](C(=C)CO)[C@@](C)(C[C@@H]2O)C=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 G03 mock treatment 0.167 0.189 0.44 0.087 0.0975 0.27 0.158 0.17815785764623 0.367028821479643 0.6229 0.9806 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 G04 mock treatment -0.083 -0.0613 -0.14 -0.042 -0.0315 -0.09 -0.185 -0.16484214235377 -0.33959668149144 -0.3293 -0.8689 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 G05 compound treatment -0.143 -0.121 -0.29 0.0 0.0105 0.03 -0.2 -0.17984214235377 -0.370498671417289 -0.362 -0.7725 3552674 ACon1_000763 C[C@@H]1CC(=O)[C@]2(COC(=O)C)[C@H](CC[C@H](O)[C@@]32CO3)[C@]41C[C@H](OC4=O)c5ccoc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 G06 compound treatment -0.08 -0.0583 -0.14 0.048 0.0585 0.16 0.654 0.67415785764623 1.38885462169439 0.8155 0.5805 3557361 ACon1_000764 COc1cc(OC)c2c(=O)oc(CC(O)CC(=O)C)cc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 G07 compound treatment -2.297 -2.28 -5.35 -0.636 -0.625 -1.72 -0.714 -0.69384214235377 -1.42940685954305 -4.9079 -0.8461 1080935 ACon1_000765 Cc1c(O)cc2OC(CC(=O)c2c1O)c3ccc(O)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 G08 compound treatment -0.083 -0.0613 -0.14 -0.16 -0.149 -0.41 -0.138 -0.11784214235377 -0.242770446390446 -0.4606 -0.9241 3614466 ACon1_000766 COc1cc(O)c-2c(CCc3cc(OC)c(OC)cc32)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 G09 compound treatment -0.118 -0.0963 -0.23 0.13 0.141 0.39 -0.062 -0.0418421423537703 -0.086200364099477 0.0423 0.0928 3557989 ACon1_000767 CC(C)(O)C1Oc2cc3occ(c4ccc(O)cc4)c(=O)c3c(O)c2C1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 G10 compound treatment -0.034 -0.0123 -0.03 0.042 0.0525 0.14 -0.237 -0.21684214235377 -0.44672357990105 -0.1913 -0.4068 3559169 ACon1_000768 COc1ccc(cc1)C(O)CNC(=O)/C=C/c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 G11 compound treatment 0.348 0.37 0.87 -0.042 -0.0315 -0.09 0.156 0.17615785764623 0.362908556156197 0.6617 0.6993 3558069 ACon1_000769 CC(C)CC(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)C)[C@H]3CCC(CO)[C@H]31 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 G12 compound treatment 0.214 0.236 0.55 0.0 0.0105 0.03 0.2 0.22015785764623 0.453554393272021 0.5987 0.8351 3555309 ACon1_000770 COc1cccc2C(=O)OC(c21)c3ccc4C(O)C(C)CC(=O)c4c3O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 G13 compound treatment -0.057 -0.0353 -0.08 -0.083 -0.0725 -0.2 0.071 0.0911578576462297 0.187797279909719 -0.0545 -0.1906 3558151 ACon1_000771 OC[C@H]1O[C@@H](OC/C/2=C\[C@H]3OC(=O)C(=C)[C@@H]3[C@@H](O)C/C(=C\CC2)/C=O)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 G14 compound treatment 0.034 0.0557 0.13 -0.04 -0.0295 -0.08 -0.139 -0.11884214235377 -0.244830579052169 -0.1125 -0.389 3557929 ACon1_000772 C[C@@]12C[C@@H](O)[C@@H]3C[C@@]2(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@]3(COC(=O)c5ccccc5)C(=O)O1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 G15 compound treatment -0.261 -0.239 -0.56 -0.13 -0.119 -0.33 -0.4 -0.37984214235377 -0.782525203761944 -0.9664 -0.9489 3558123 ACon1_000773 COc1ccc(/C=C/C(=O)O[C@]2(C)CCC3[C@@H]2[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)OC=C3C(=O)O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 G16 compound treatment -0.043 -0.0213 -0.05 -0.037 -0.0265 -0.07 0.345 0.36515785764623 0.752273629221896 0.3634 0.4797 3557915 ACon1_000774 COc1c(OC2OC(CO)C(O)C(O)C2O)ccc(O)c1C(=O)OCc3ccccc3O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 G17 compound treatment 0.025 0.0467 0.11 0.115 0.126 0.34 -0.129 -0.10884214235377 -0.224229252434936 0.1331 0.3125 3614471 ACon1_000775 COc1cc(/C=C/C(=O)NCC(O)c2ccc(O)cc2)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 G18 compound treatment -0.1 -0.0783 -0.18 0.0 0.0105 0.03 0.069 0.0891578576462297 0.183677014586272 0.0164 0.0625 3558265 ACon1_000776 COc1ccc(cc1)[C@H]2Oc3cc(O)cc(O)c3C(=O)[C@@H]2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 G19 mock treatment -0.462 -0.44 -1.04 -0.25 -0.239 -0.66 -0.344 -0.32384214235377 -0.66715777470544 -1.3631 -0.9759 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 G20 mock treatment -0.2 -0.178 -0.42 -0.08 -0.0695 -0.19 0.935 0.95515785764623 1.96775189963863 0.7837 0.3878 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 G21 compound treatment -0.103 -0.0813 -0.19 0.13 0.141 0.39 0.054 0.0741578576462297 0.152775024660423 0.2007 0.4389 3558300 ACon1_000777 CC(CO)C(=O)O[C@H]1C[C@@]2(C)[C@H](O)CCC(=O)[C@@H]2[C@H]3OC(=O)C(=C)[C@@H]31 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 G22 compound treatment -0.077 -0.0553 -0.13 -0.043 -0.0325 -0.09 0.273 0.29315785764623 0.60394407757782 0.222 0.3557 1047948 ACon1_000778 COc1cc(cc(OC)c1OC)C2OCC3C(OCC23)c4cc(OC)c(OC)c(OC)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 G23 compound treatment 0.391 0.413 0.97 0.182 0.193 0.53 0.25 0.27015785764623 0.556561026358185 1.1872 0.9592 3558322 ACon1_000779 CC(C)c1cc2C(O)C[C@H]3C(C)(C)CCC[C@]3(C)c2cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 G24 compound treatment -0.032 -0.0103 -0.02 0.0 0.0105 0.03 0.212 0.23215785764623 0.4782759852127 0.2788 0.5811 3558519 ACon1_000780 OCC1C(O)CC2C1C(=O)OCC2=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 H01 compound treatment 0.206 0.228 0.54 0.154 0.165 0.45 -0.133 -0.11284214235377 -0.232469783081829 0.436 0.5905 3614474 ACon1_000781 COc1c2C(=O)OCc2c(C)c3OC4(C)CC(O)C5(O)C(C)(CCC(=O)OC5(C)C)C4Cc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 H02 compound treatment -0.222 -0.2 -0.47 -0.423 -0.412 -1.13 -0.441 -0.42084214235377 -0.866990642892598 -1.427 -0.9496 3558708 ACon1_000782 C[C@@H]/1C[C@H]2OC(=O)C(=C)[C@@H]2[C@H](OC(=O)C(=C)C)[C@@H](OC(=O)C(=C)C)[C@@](C)(O)C(=O)/C=C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 H03 mock treatment -0.087 -0.0653 -0.15 -0.08 -0.0695 -0.19 -0.409 -0.38884214235377 -0.801066397717453 -0.6614 -0.7896 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 H04 mock treatment 0.167 0.189 0.44 0.12 0.131 0.36 -0.029 -0.0088421423537703 -0.0182159862626089 0.4528 0.7931 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 H05 compound treatment -0.083 -0.0613 -0.14 -0.217 -0.206 -0.57 -0.143 -0.12284214235377 -0.253071109699062 -0.557 -0.8734 3552202 ACon1_000783 C[C@@]1(CO)[C@H](O)CC[C@@]2(C)[C@H](CC(O)C3=CCOC3=O)C(=C)CC[C@H]12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 H06 compound treatment 0.182 0.204 0.48 -0.083 -0.0725 -0.2 -0.167 -0.14684214235377 -0.302514293580421 -0.013 -0.0216 3558285 ACon1_000784 C[C@H]1[C@H]2[C@H](CC3C4C[C@@H](O)[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H](O)[C@H]6O)[C@H](O)C[C@]5(C)C4CC[C@]23C)O[C@@]%101CCC(C)CO%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 H07 compound treatment -0.111 -0.0893 -0.21 -0.056 -0.0455 -0.12 -0.057 -0.0368421423537703 -0.0758997007908606 -0.2373 -0.9269 3558479 ACon1_000785 C[C@@]1(CCC2=C(C1)C(=O)CC3[C@@](C)(CCC[C@@]32C)C(=O)O)C=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 H08 compound treatment 0.0 0.0217 0.05 -0.208 -0.197 -0.54 -0.212 -0.19184214235377 -0.395220263357968 -0.512 -0.7606 3553528 ACon1_000786 CC(C)C(=O)OC/C(=C/CCC(=C)C1CC=C(CO)C(C1)OC(=O)C(C)C)/C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 H09 compound treatment 0.206 0.228 0.54 0.067 0.0775 0.21 -0.714 -0.69384214235377 -1.42940685954305 -0.3931 -0.255 3558737 ACon1_000787 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4C(=O)CC(Oc4c3)c5ccc(O)cc5)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 H10 compound treatment 0.188 0.21 0.49 0.261 0.272 0.75 0.171 0.19115785764623 0.393810546082046 0.9429 0.9648 3559235 ACon1_000788 CC1OC(O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C5C6CC(C)(C)CC[C@@]6(CC[C@]54C)C(=O)OC7OC(CO)C(OC8OC(CO)C(O)C(O)C8O)C(O)C7O)C2(C)C)C(O)C(O)C1OC9OCC(O)(COC%10OCC(O)C(OC%11OCC(OC%12OCC(O)(CO)C%12O)C(O)C%11O)C%10O)C9O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 H11 compound treatment 0.031 0.0527 0.12 0.259 0.27 0.74 -0.14 -0.11984214235377 -0.246890711713892 0.3566 0.4511 3557942 ACon1_000789 CC1CCC2(C)C(CC(=O)C=C2C)C1(C)CC/C(=C\C(=O)O)/C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 H12 compound treatment -0.189 -0.167 -0.39 0.12 0.131 0.36 -0.06 -0.0398421423537703 -0.0820800987760304 -0.0676 -0.1254 3552656 ACon1_000790 C[C@@H]1C[C@H](OC(=O)C)[C@H](OC(=O)C)[C@@]2(COC(=O)C)[C@H](OC(=O)C)[C@H](OC(=O)c3ccccc3)[C@@H]4[C@@H](OC(=O)C)[C@]12OC4(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 H13 compound treatment -1.079 -1.06 -2.49 -0.704 -0.693 -1.91 -0.097 -0.0768421423537703 -0.158305007259792 -2.6276 -0.8375 1712662 ACon1_000791 COc1ccc2CC(=O)c3cc4OCOc4cc3CCN(C)Cc2c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 H14 compound treatment 0.04 0.0617 0.15 -0.148 -0.137 -0.38 -0.114 -0.0938421423537703 -0.193327262509087 -0.2459 -0.5485 3557252 ACon1_000792 CC1CCC2C(C)(C)[C@@H](O)CC[C@]2(C)C31Cc4c(O3)c5CN(C(CCC(=O)O)C(=O)O)C(=O)c5cc4O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 H15 compound treatment 0.125 0.147 0.34 -0.077 -0.0665 -0.18 -0.028 -0.0078421423537703 -0.0161558536008856 0.0844 0.2161 3559760 ACon1_000793 COc1cc(OC)c2c(=O)c(OC)c(oc2c1)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 H16 compound treatment -0.179 -0.157 -0.37 -0.148 -0.137 -0.38 -0.086 -0.0658421423537703 -0.135643547980836 -0.5101 -0.9343 3558095 ACon1_000794 COC1CC(O[C@H]2CC[C@]3(C)C4[C@H](OC(=O)C)[C@@H](OC(=O)/C(=C/C)/C)[C@]5(C)[C@H](CC[C@]5(O)[C@]4(O)CC=C3C2)C(=O)C)OC(C)C1OC6CC(OC)C(OC7CC(OC)C(OC8OC(C)C(OC9OC(CO)C(O)C(O)C9O)C(OC)C8O)C(C)O7)C(C)O6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 H17 compound treatment 0.125 0.147 0.34 -0.25 -0.239 -0.66 -0.154 -0.13384214235377 -0.275732568978018 -0.3399 -0.4289 3557608 ACon1_000795 COC(=O)C1=CCC[C@@H]2[C@@]3(CC(OC3=O)c4ccoc4)[C@H](C)CC[C@]21C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 H18 compound treatment -0.261 -0.239 -0.56 0.0 0.0105 0.03 -0.095 -0.0748421423537703 -0.154184741936345 -0.3974 -0.6798 3558016 ACon1_000796 COc1c(oc2c(OC)c(O)cc(O)c2c1=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 H19 mock treatment 0.038 0.0597 0.14 -0.16 -0.149 -0.41 0.1 0.12015785764623 0.247541127099694 -0.0132 -0.0263 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 H20 mock treatment -0.094 -0.0723 -0.17 -0.083 -0.0725 -0.2 -0.265 -0.24484214235377 -0.504407294429302 -0.5044 -0.8875 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 H21 compound treatment -0.175 -0.153 -0.36 -0.3 -0.289 -0.8 -0.697 -0.67684214235377 -1.39438460429376 -1.4725 -0.895 3558356 ACon1_000797 CCC1C2O[C@H]3OC=C([C@H]4C=C[C@]2(OC1=O)[C@@H]34)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 H22 compound treatment -0.242 -0.22 -0.52 -0.423 -0.412 -1.13 -0.167 -0.14684214235377 -0.302514293580421 -1.1283 -0.8798 3558238 ACon1_000798 CC(O)(C=C)C(O)CC1C(=C)CCC2C(C)(CCCC12C)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 H23 compound treatment -0.265 -0.243 -0.57 -0.111 -0.1 -0.28 -0.179 -0.15884214235377 -0.3272358855211 -0.6788 -0.9496 3553600 ACon1_000799 CC(C)C1NC(=O)/C(=C/c2nc[nH]c2C(C)(C)C=C)/NC1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 H24 compound treatment -0.289 -0.267 -0.63 0.222 0.233 0.64 -0.135 -0.11484214235377 -0.236590048405276 -0.1308 -0.1411 3558108 ACon1_000800 CC1(C)[C@H]2C[C@@H]1C(=CC2)CO[C@@H]3O[C@H](CO[C@@H]4O[C@@H](CO)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 I01 compound treatment -0.464 -0.442 -1.04 0.12 0.131 0.36 -0.138 -0.11784214235377 -0.242770446390446 -0.5339 -0.4736 3558341 ACon1_000801 COC(=O)C1=C[C@@H](O)[C@@H](O)[C@@H](C1)O[C@@H]2O[C@H](COC(=O)/C=C/c3ccccc3)[C@@H](O)[C@H](O)[C@H]2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 I02 compound treatment 0.154 0.176 0.41 0.217 0.228 0.63 -0.062 -0.0418421423537703 -0.086200364099477 0.5498 0.7288 3558497 ACon1_000802 CC1=CC(=O)C2=C(C)C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]4[C@H](OC(=O)C4=C)[C@@H]12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 I03 compound treatment -0.083 -0.0613 -0.14 -0.208 -0.197 -0.54 -0.222 -0.20184214235377 -0.415821589975201 -0.6366 -0.9113 3558461 ACon1_000803 CC(CC[C@@]1(C)[C@H](C)CC[C@]2(C)C1CCC=C2COC(=O)C)CC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 I04 compound treatment -0.16 -0.138 -0.33 -0.143 -0.132 -0.36 0.0 0.0201578576462297 0.0415278609273661 -0.3741 -0.7634 3558501 ACon1_000804 CC(OC1OC(CO)C(O)C(O)C1O)C2C(O)CC3C4CCC5=CC(=O)CCC5(C)C4CCC23C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 I05 mock treatment -0.154 -0.132 -0.31 -0.123 -0.112 -0.31 -0.045 -0.0248421423537703 -0.0511781088501813 -0.3877 -0.8779 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 I06 mock treatment 0.19 0.212 0.5 0.0 0.0105 0.03 -0.138 -0.11784214235377 -0.242770446390446 0.164 0.2957 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 I07 compound treatment 0.045 0.0667 0.16 -0.3 -0.289 -0.8 0.129 0.14915785764623 0.307284974289669 -0.1913 -0.2206 3557857 ACon1_000805 COc1c2ccoc2c(OC)c3oc(CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(=O)c13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 I08 compound treatment 0.0 0.0217 0.05 0.0 0.0105 0.03 0.111 0.13115785764623 0.27020258637865 0.2021 0.7311 3614493 ACon1_000806 COc1cc(O)c2c(=O)cc(oc2c1OC)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 I09 compound treatment 0.043 0.0647 0.15 -0.091 -0.0805 -0.22 -0.148 -0.12784214235377 -0.263371773007679 -0.1919 -0.5103 3557926 ACon1_000807 CC1(C)C2CC(OC3OC(CO)C(O)C(O)C3O)C1(C)CC2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 I10 compound treatment -0.739 -0.717 -1.69 -0.8 -0.789 -2.17 -0.273 -0.25284214235377 -0.520888355723088 -2.5274 -0.9035 3558796 ACon1_000808 COc1cc(O)c(OC)c2OC(CC(=O)c12)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 I11 compound treatment -0.136 -0.114 -0.27 0.318 0.329 0.9 -0.367 -0.34684214235377 -0.714540825925076 -0.0466 -0.0394 3558071 ACon1_000809 CC(C)CC(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)/C=C/c3ccc(O)cc3)[C@H]4CCC(CO)[C@H]41 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 I12 compound treatment -0.28 -0.258 -0.61 -0.346 -0.335 -0.92 -0.742 -0.72184214235377 -1.4870905740713 -1.7416 -0.9403 2084711 ACon1_000810 CC(=CCc1c(O)ccc2ccc(=O)oc12)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 I13 compound treatment -0.356 -0.334 -0.79 0.0 0.0105 0.03 -0.057 -0.0368421423537703 -0.0758997007908606 -0.4812 -0.6086 3558138 ACon1_000811 OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@H]3[C@H](O)[C@@H]4O[C@]4(COC(=O)/C=C/c5ccc(O)cc5)[C@H]32)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 I14 compound treatment 0.12 0.142 0.33 -0.045 -0.0345 -0.09 -0.08 -0.0598421423537703 -0.123282752010496 0.0666 0.181 3555622 ACon1_000812 O[C@H]1[C@@H](O)[C@H](OC(=O)Cc2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1OC(=O)Cc3ccc(O)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 I15 compound treatment -0.125 -0.103 -0.24 -0.174 -0.163 -0.45 -0.113 -0.0928421423537703 -0.191267129847364 -0.5101 -0.9354 3558149 ACon1_000813 OC[C@H]1O[C@@H](OC/C/2=C\[C@H]3OC(=O)C(=C)[C@@H]3[C@@H]4C/C(=C\CC2)/C(=O)O4)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 I16 compound treatment -0.174 -0.152 -0.36 -0.143 -0.132 -0.36 -0.111 -0.0908421423537703 -0.187146864523917 -0.5251 -0.9653 3557723 ACon1_000814 CC1[C@@H]2CC/C(=C/CC/C(=C/[C@H]2OC1=O)/C)/C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 I17 compound treatment -0.385 -0.363 -0.85 -0.6 -0.589 -1.62 -0.111 -0.0908421423537703 -0.187146864523917 -1.5367 -0.8347 3558279 ACon1_000815 C/C(=C\CCC(O)C(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)/CCC(C)(O)C=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 I18 compound treatment 0.045 0.0667 0.16 -0.045 -0.0345 -0.09 0.156 0.17615785764623 0.362908556156197 0.2454 0.6037 3558214 ACon1_000816 C[C@H]1[C@H]2[C@H](OC1=O)/C=C(\C)/[C@H](C/C=C(\C)/C[C@@H]2O)OC(=O)C(=C)[C@@H]3CCC(=C)[C@@H]4C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=C)[C@@H]4C3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 I19 compound treatment 0.13 0.152 0.36 0.048 0.0585 0.16 0.0 0.0201578576462297 0.0415278609273661 0.3228 0.8203 3614503 ACon1_000817 CC1OC(=O)CC2C(=CC3(O)CC(C)(C)CC213)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 I20 compound treatment -0.524 -0.502 -1.18 -0.318 -0.307 -0.84 -0.222 -0.20184214235377 -0.415821589975201 -1.4101 -0.9332 1072848 ACon1_000818 COc1c(oc2cc(O)cc(O)c2c1=O)c3ccc(O)c(O)c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 I21 mock treatment -0.167 -0.145 -0.34 -0.318 -0.307 -0.84 -0.036 -0.0158421423537703 -0.0326369148946718 -0.704 -0.772 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 I22 mock treatment -0.261 -0.239 -0.56 -0.318 -0.307 -0.84 -0.129 -0.10884214235377 -0.224229252434936 -0.9423 -0.9063 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 I23 compound treatment -0.227 -0.205 -0.48 -0.05 -0.0395 -0.11 -0.207 -0.18684214235377 -0.384919600049352 -0.5637 -0.8989 3554830 ACon1_000819 COc1cc(c(OC)c2oc3cc(O)c(O)cc3c12)c4ccc(O)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 I24 compound treatment 0.381 0.403 0.95 -0.045 -0.0345 -0.09 -0.125 -0.10484214235377 -0.215988721788043 0.3675 0.3765 3558502 ACon1_000820 COc1cc2OCOc2cc1c3coc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)ccc4c3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 J01 compound treatment 0.32 0.342 0.8 0.125 0.136 0.37 0.231 0.25115785764623 0.517418505785442 0.9778 0.9531 3553370 ACon1_000821 CC(=O)OC[C@@]12C[C@H](O)C(=C[C@H]2O[C@@H]3[C@H](O)[C@@H](OC(=O)C)[C@@]1(C)[C@@]43CO4)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 J02 compound treatment -0.625 -0.603 -1.42 -0.478 -0.467 -1.28 -0.778 -0.75784214235377 -1.56125534989334 -2.4624 -0.9969 3558605 ACon1_000822 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)C5[C@H](O)C[C@]43C)C2C1)C(=O)OC6OCC(OC7OCC(O)C(O)C7O)C(O)C6O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 J03 compound treatment 0.063 0.0847 0.2 0.19 0.201 0.55 0.2 0.22015785764623 0.453554393272021 0.695 0.9379 3558664 ACon1_000823 CC(C(=O)O)[C@@]12CC[C@H](C)[C@H](CCC(=O)O)C(C)C2O1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 J04 compound treatment -0.542 -0.52 -1.22 -0.864 -0.853 -2.35 -0.429 -0.40884214235377 -0.842269050951919 -2.5469 -0.9174 3559918 ACon1_000824 CC(=CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c3C(=O)[C@H](O)[C@H](Oc13)c4ccc(O)cc4)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 J05 mock treatment -0.16 -0.138 -0.33 0.095 0.106 0.29 0.077 0.0971578576462297 0.200158075880058 0.0951 0.1983 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 J06 mock treatment -0.087 -0.0653 -0.15 -0.174 -0.163 -0.45 0.0 0.0201578576462297 0.0415278609273661 -0.3241 -0.6801 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 J07 compound treatment 0.0 0.0217 0.05 -0.1 -0.0895 -0.25 0.097 0.11715785764623 0.241360729114524 0.0268 0.0771 3558736 ACon1_000825 CC1CCC2(C)C(CCC=C2C(=O)O)C1(C)CCC3=CC(O)OC3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 J08 compound treatment -0.136 -0.114 -0.27 0.143 0.154 0.42 0.029 0.0491578576462297 0.101271708117341 0.1467 0.2875 3558372 ACon1_000826 CC(=O)OCC1=C[C@@H]2OC(=O)C3=CO[C@@H](OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]1[C@H]23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 J09 compound treatment 0.217 0.239 0.56 -0.045 -0.0345 -0.09 0.027 0.0471578576462297 0.0971514427938945 0.3256 0.5637 3558673 ACon1_000827 COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c3c(=O)cc(oc3c1OC)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 J10 compound treatment -0.174 -0.152 -0.36 0.0 0.0105 0.03 -0.3 -0.27984214235377 -0.576511937589616 -0.523 -0.7698 3553747 ACon1_000828 CC(O)C(C)CC/C=C(\C)/C(O)C/C=C(\C)/C=C/C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 J11 compound treatment -0.083 -0.0613 -0.14 0.143 0.154 0.42 -0.128 -0.10784214235377 -0.222169119773213 0.032 0.0642 3614508 ACon1_000829 COc1cc(oc(=O)c1C)/C(=C/C(C)CCCC(=O)O)/C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 J12 compound treatment -0.682 -0.66 -1.55 -0.4 -0.389 -1.07 0.056 0.0761578576462297 0.156895289983869 -1.4241 -0.7524 3554483 ACon1_000830 CN1C(=O)C23CC4=CC=CC(OC(=O)C)C4N3C(=O)C1(CO)SS2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 J13 compound treatment -0.804 -0.782 -1.84 -0.348 -0.337 -0.93 -0.2 -0.17984214235377 -0.370498671417289 -1.8118 -0.8653 3559771 ACon1_000831 COc1ccc(/C=C/2\Oc3cc(O)cc(O)c3C2=O)cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 J14 compound treatment -0.042 -0.0203 -0.05 -0.273 -0.262 -0.72 -0.111 -0.0908421423537703 -0.187146864523917 -0.552 -0.7394 3557886 ACon1_000832 COc1cc(CCCO)cc2C(CO)C(Oc21)c3ccc(OC)c(OC4OC(CO)C(O)C(O)C4O)c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 J15 compound treatment 0.0 0.0217 0.05 -0.091 -0.0805 -0.22 0.333 0.35315785764623 0.727552037281216 0.3218 0.4223 3559738 ACon1_000833 COC1=CC(C)c2c(C)c3c(C)coc3c(OC)c2C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 J16 compound treatment 0.0 0.0217 0.05 -0.125 -0.114 -0.31 0.094 0.11415785764623 0.235180331129354 -0.0164 -0.0414 3558192 ACon1_000834 C[C@H]1[C@H]2[C@H](CC3C4CC=C5C[C@H](CC[C@]5(C)C4CC[C@]23C)O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]6O)O[C@@]91CCC(C)CO9 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 J17 compound treatment 0.0 0.0217 0.05 -0.045 -0.0345 -0.09 0.042 0.0621578576462297 0.128053432719744 0.0487 0.2912 3558487 ACon1_000835 CC1=C2[C@H](O)C(=O)O[C@H](c3ccoc3)[C@]2(C)CC[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 J18 compound treatment 0.048 0.0697 0.16 -0.136 -0.125 -0.34 0.077 0.0971578576462297 0.200158075880058 0.0111 0.0259 3553097 ACon1_000836 C[C@H]1[C@H]2[C@H](OC1=O)/C=C(\C)/[C@H](C/C=C(\C)/C[C@@H]2O)OC(=O)C(=C)[C@@H]3CCC(=C)[C@@H]4C[C@H](O[C@@H]5O[C@H](CO[C@H]6OC[C@](O)(CO)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C(=C)[C@@H]4C3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 J19 compound treatment 0.0 0.0217 0.05 -0.421 -0.41 -1.13 -0.103 -0.0828421423537703 -0.170665803230131 -0.7203 -0.6308 3614518 ACon1_000837 CCC(C)C(O)C(C)(O)/C=C/C1=CC2=CC(=O)C(C)(O)C(O)C2CO1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 J20 compound treatment -0.182 -0.16 -0.38 -0.15 -0.139 -0.38 -0.071 -0.0508421423537703 -0.104741558054986 -0.4995 -0.9118 3558583 ACon1_000838 C/C=C(/C)\C(=O)OC1C(=C)C2CC31CCC4[C@](C)(CCC[C@]4(C)C3CC2)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 J21 mock treatment -0.182 -0.16 -0.38 0.045 0.0555 0.15 -0.216 -0.19584214235377 -0.403460794004861 -0.3626 -0.6328 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 J22 mock treatment -0.19 -0.168 -0.4 -0.143 -0.132 -0.36 -0.021 -8.42142353770302E-4 -0.00173492496882272 -0.4398 -0.8176 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 J23 compound treatment -0.091 -0.0693 -0.16 0.143 0.154 0.42 -0.184 -0.16384214235377 -0.337536548829716 -0.0455 -0.0806 3558317 ACon1_000839 C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)C5CC[C@]6(C)[C@H](CC[C@]6(O)[C@@H]5CCC4=C3)c7ccc(=O)oc7)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 J24 compound treatment 0.16 0.182 0.43 0.286 0.297 0.81 0.152 0.17215785764623 0.354668025509304 0.9219 0.9349 3614523 ACon1_000840 COC1C(=O)Nc2ccc3C=CC(C)(CCC=C(C)C)Oc3c2C1(O)c4ccc(OC)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 K01 compound treatment 0.146 0.168 0.39 -0.458 -0.447 -1.23 0.0 0.0201578576462297 0.0415278609273661 -0.4582 -0.3547 3558362 ACon1_000841 CC(=CCC/C(=C/C(O)C/C(=C/C(O)CC(C)(O)C=C)/C)/C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 K02 compound treatment -0.286 -0.264 -0.62 -0.2 -0.189 -0.52 -0.444 -0.42384214235377 -0.873171040877768 -1.1637 -0.9765 3558452 ACon1_000842 COc1cc(O)c2c(=O)cc(oc2c1)c3ccc(O)c(O)c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 K03 compound treatment -0.28 -0.258 -0.61 -0.083 -0.0725 -0.2 -0.029 -0.0088421423537703 -0.0182159862626089 -0.4763 -0.7445 3558557 ACon1_000843 C/C(=C/COc1c(OC2OC(CO)C(O)C(O)C2O)ccc3ccc(=O)oc13)/CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 K04 compound treatment -0.364 -0.342 -0.81 -0.4 -0.389 -1.07 0.071 0.0911578576462297 0.187797279909719 -0.9744 -0.7205 3558485 ACon1_000844 CC1[C@H]2C[C@@H]3[C@@H](CC[C@@]3(C)O)C(=C)CC2OC1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 K05 compound treatment 0.098 0.12 0.28 0.318 0.329 0.9 0.2 0.22015785764623 0.453554393272021 0.9456 0.9016 3557306 ACon1_000845 CC1=CC2O[C@@H]3[C@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@](C)(C53CO5)[C@@]2(CO)CC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 K06 compound treatment 0.052 0.0737 0.17 0.043 0.0535 0.15 -0.074 -0.0538421423537703 -0.110921956040156 0.1209 0.4782 3614529 ACon1_000846 COc1ccc2C(=O)[C@]3(O)[C@@H](COc4cc5OCOc5cc43)Oc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 K07 mock treatment -0.237 -0.215 -0.51 -0.12 -0.109 -0.3 -0.034 -0.0138421423537703 -0.0285166495712253 -0.4826 -0.8182 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 K08 mock treatment -0.179 -0.157 -0.37 0.04 0.0505 0.14 0.061 0.0811578576462297 0.167195953292486 -0.037 -0.0862 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 K09 compound treatment -0.692 -0.67 -1.58 -0.478 -0.467 -1.28 -0.567 -0.54684214235377 -1.12656735826973 -2.3025 -0.9903 3558035 ACon1_000847 CC1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C3C(CO)C(O)CC31 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 K10 compound treatment -0.375 -0.353 -0.83 -0.375 -0.364 -1.0 -0.389 -0.36884214235377 -0.759863744482988 -1.4968 -0.9932 3554481 ACon1_000848 CN1C(=O)[C@@]2(Cc3ccccc3)SSS[C@]1(CO)C(=O)N2C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 K11 compound treatment -0.2 -0.178 -0.42 0.0 0.0105 0.03 0.238 0.25815785764623 0.531839434417505 0.0816 0.1203 3614533 ACon1_000849 CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC(O)CC(O)CC(=O)O)C12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 K12 compound treatment 0.296 0.318 0.75 0.0 0.0105 0.03 -0.077 -0.0568421423537703 -0.117102354025326 0.3806 0.5028 3558064 ACon1_000850 COc1cc2oc(cc(=O)c2c(O)c1OC)c3ccc(O)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 K13 compound treatment 0.694 0.716 1.68 0.348 0.359 0.99 0.48 0.50015785764623 1.03039153855454 2.1357 0.9681 3558118 ACon1_000851 COc1c(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(=O)O)cc(O)c3c(=O)cc(oc13)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 K14 compound treatment -0.107 -0.0853 -0.2 -0.174 -0.163 -0.45 -0.361 -0.34084214235377 -0.702180029954736 -0.7806 -0.9105 3557898 ACon1_000852 C[C@@H]1O[C@@H](O[C@@H]2[C@H](Oc3cc(O)cc(O)c3C2=O)c4ccc(O)cc4)[C@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 K15 mock treatment 0.324 0.346 0.81 0.167 0.178 0.49 -0.156 -0.13584214235377 -0.279852834301465 0.5896 0.5963 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 K16 mock treatment 0.304 0.326 0.77 -0.32 -0.309 -0.85 0.069 0.0891578576462297 0.183677014586272 0.0574 0.0495 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 K17 compound treatment 0.045 0.0667 0.16 0.045 0.0555 0.15 0.067 0.0871578576462297 0.179556749262825 0.2823 0.9974 3558293 ACon1_000853 CC(C)c1cc2CCC3C(C)(CO)C[C@H](O)C[C@]3(C)c2cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 K18 compound treatment 0.0 0.0217 0.05 0.0 0.0105 0.03 0.077 0.0971578576462297 0.200158075880058 0.1617 0.7753 3558216 ACon1_000854 CC1=C2[C@@H]([C@H]3OC(=O)C(=C)[C@@H]3CC1)C(=CC2=O)CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 K19 compound treatment -1.27 -1.25 -2.94 -0.37 -0.359 -0.99 -0.375 -0.35484214235377 -0.731021887218862 -2.6878 -0.8443 3553957 ACon1_000855 CC1C(OC(=O)C)C(OC(=O)C)C2=C(CCCC2(C)C)C1(C)CCC(C)(O)C=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 K20 compound treatment -0.111 -0.0893 -0.21 -0.167 -0.156 -0.43 -0.276 -0.25584214235377 -0.527068753708258 -0.6739 -0.9466 3558262 ACon1_000856 CC(C)C(O)(C(=O)C)C(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 K21 compound treatment -0.231 -0.209 -0.49 0.042 0.0525 0.14 0.29 0.31015785764623 0.638966332827116 0.1679 0.2049 3558329 ACon1_000857 COc1c(O)cc(CCc2cc(O)cc(O)c2)cc1CC(O)C(=C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 K22 compound treatment 0.5 0.522 1.23 0.217 0.228 0.63 0.154 0.17415785764623 0.35878829083275 1.2766 0.897 3553545 ACon1_000858 CC(C)C(OC(=O)C)c1nc2ccccc2c(=O)n1C3CC4(OC3=O)C5N(O)C(C)(C)C(=O)N5c6ccccc64 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 K23 mock treatment -0.333 -0.311 -0.73 0.13 0.141 0.39 -0.371 -0.35084214235377 -0.722781356571969 -0.6172 -0.5616 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 K24 mock treatment -0.097 -0.0753 -0.18 -0.08 -0.0695 -0.19 -0.108 -0.0878421423537703 -0.180966466538748 -0.317 -0.9995 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 L01 compound treatment 0.118 0.14 0.33 0.25 0.261 0.72 0.034 0.0541578576462297 0.111572371425957 0.6674 0.8389 3552660 ACon1_000859 C[C@@H]1C[C@H]2OC(=O)C(=C)[C@@H]2[C@H](OC(=O)C(=C)C)[C@@H](OC(=O)C)[C@@](C)(O)C(=O)[C@H]3O[C@H]31 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 L02 compound treatment -0.296 -0.274 -0.65 -0.444 -0.433 -1.19 -0.262 -0.24184214235377 -0.498226896444132 -1.3479 -0.9339 3558654 ACon1_000860 COc1cc(/C=C/C(=O)CC(=O)\C=C\c2ccc(O)c(O)c2)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 L03 compound treatment -1.04 -1.02 -2.4 -0.792 -0.781 -2.15 -0.325 -0.30484214235377 -0.628015254132698 -2.9854 -0.9108 3558666 ACon1_000861 C[C@H]1CC[C@@H]2[C@@H](OC(=O)C2=C)C(=C)[C@H]1CCC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 L04 compound treatment -0.667 -0.645 -1.52 -0.571 -0.56 -1.54 0.08 0.10015785764623 0.206338473865228 -1.6465 -0.7579 3559920 ACon1_000862 CC(=CCc1c(O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c3C(=O)[C@H](O)[C@H](Oc13)c4ccc(O)cc4)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 L05 compound treatment 0.16 0.182 0.43 0.0 0.0105 0.03 0.25 0.27015785764623 0.556561026358185 0.5848 0.8327 3558706 ACon1_000863 CC1C2C3=CCC4C5(C)C[C@@H](O)[C@H](O)C(C)(CO)C5CCC4(C)C3(C)CCC2(CCC1=C)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 L06 compound treatment -0.083 -0.0613 -0.14 0.0 0.0105 0.03 -0.139 -0.11884214235377 -0.244830579052169 -0.2079 -0.7279 3558287 ACon1_000864 C[C@H]1[C@H]2[C@H](CC3C4C[C@@H](O)[C@H]5C[C@H](CC[C@]5(C)C4CC[C@]23C)O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]9O[C@H](CO)[C@@H](O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)[C@H](O)[C@H]9O)[C@H](O)[C@H]6O)O[C@@]%111CCC(C)CO%11 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 L07 mock treatment -0.059 -0.0373 -0.09 -0.043 -0.0325 -0.09 0.097 0.11715785764623 0.241360729114524 0.0371 0.1366 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 L08 mock treatment -0.219 -0.197 -0.46 -0.13 -0.119 -0.33 -0.267 -0.24684214235377 -0.508527559752748 -0.7511 -0.9847 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 L09 compound treatment 0.107 0.129 0.3 -0.379 -0.368 -1.01 -0.293 -0.27284214235377 -0.562091008957553 -0.7343 -0.6135 3552042 ACon1_000865 C/C=C(\C)/CC(/C=C(\C)/C(O)C(C)/C=C(\C)/C(O)C(C)/C=C/C(O)C/C=C/C(O)C(O)C(=O)O)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 L10 compound treatment -0.677 -0.655 -1.54 -0.448 -0.437 -1.2 -0.324 -0.30384214235377 -0.625955121470975 -1.9455 -0.9478 3558492 ACon1_000866 COc1cc(CC2COC(C2COC(=O)C)c3ccc(O)c(OC)c3)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 L11 compound treatment -0.286 -0.264 -0.62 -0.111 -0.1 -0.28 -0.765 -0.74484214235377 -1.53447362529094 -1.4043 -0.8366 3614544 ACon1_000867 CC1CCC/C=C/2\C3C(OC(=C3C(=O)O1)\C=C\C=C\C=C\C(=O)O)C=CC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 L12 compound treatment -0.132 -0.11 -0.26 -0.027 -0.0165 -0.05 0.079 0.0991578576462297 0.204278341203505 -0.058 -0.1741 3554712 ACon1_000868 COC(=O)c1cc(OC)cc(O)c1C(=O)c2c(O)cc(C)cc2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 L13 compound treatment -0.625 -0.603 -1.42 -0.5 -0.489 -1.34 -0.103 -0.0828421423537703 -0.170665803230131 -1.6945 -0.8633 3559773 ACon1_000869 COc1cc(/C=C/2\Oc3cc(O)cc(O)c3C2=O)cc(OC)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 L14 compound treatment -0.2 -0.178 -0.42 -0.125 -0.114 -0.31 -0.444 -0.42384214235377 -0.873171040877768 -0.9279 -0.9111 3558463 ACon1_000870 CC(C)c1cc2C3OC(=O)[C@@]4(CCCC(C)(C)C4[C@H]3O)c2c(O)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 L15 mock treatment -0.259 -0.237 -0.56 -0.154 -0.143 -0.39 -0.221 -0.20084214235377 -0.413761457313478 -0.7888 -0.9873 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 L16 mock treatment -1.08 -1.06 -2.49 -1.042 -1.03 -2.83 -1.0 -0.97984214235377 -2.01860480079591 -4.2392 -0.9908 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 L17 compound treatment -0.04 -0.0183 -0.04 -0.208 -0.197 -0.54 -0.125 -0.10484214235377 -0.215988721788043 -0.4629 -0.7905 3555854 ACon1_000871 OC(=O)CCC1OC(=O)C(=C1c2ccccc2)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 L18 compound treatment -0.023 -0.00135 0.0 0.174 0.185 0.51 0.029 0.0491578576462297 0.101271708117341 0.3494 0.6757 3553101 ACon1_000872 C[C@H]1[C@H]2[C@H](OC1=O)/C=C(\C)/[C@H](C/C=C(\C)/C[C@@H]2O)OC(=O)C(=C)[C@@H]3CCC(=C)[C@@H]4C[C@H](O[C@@H]5O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C(=C)[C@@H]4C3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 L19 compound treatment -0.192 -0.17 -0.4 -0.091 -0.0805 -0.22 -0.219 -0.19884214235377 -0.409641191990031 -0.5955 -0.9695 3614554 ACon1_000873 CCC(C)C(O)C(C)(O)/C=C/C1=CC2=C(Cl)C(=O)C(C)(O)C(O)C2=CO1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 L20 compound treatment -0.167 -0.145 -0.34 -0.042 -0.0315 -0.09 0.115 0.13515785764623 0.278443117025543 -0.0865 -0.1926 3558638 ACon1_000874 C/C=C(/C)\C(=O)O[C@H]\1C[C@@H]2[C@H](OC(=O)C2=C)[C@@H]3O[C@]3(C)CC/C=C1\C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 L21 compound treatment -0.034 -0.0123 -0.03 -0.231 -0.22 -0.61 -0.25 -0.22984214235377 -0.473505304503453 -0.6399 -0.8317 3554505 ACon1_000875 CO[C@@H]1C[C@]2(CC=C)[C@@H](C)[C@@H](OC2=C(OC)C1=O)c3cc4OCOc4c(OC)c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 L22 compound treatment -0.48 -0.458 -1.08 -0.448 -0.437 -1.2 -0.4 -0.37984214235377 -0.782525203761944 -1.7683 -0.9855 3558750 ACon1_000876 CC(=CCCC(=CCCC(=CC1C(O)C=C(C)C1=O)C)C(=O)O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 L23 mock treatment -0.469 -0.447 -1.05 -0.5 -0.489 -1.34 -0.606 -0.58584214235377 -1.20691253207694 -2.0809 -0.9951 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 L24 mock treatment -0.25 -0.228 -0.54 -0.077 -0.0665 -0.18 -0.244 -0.22384214235377 -0.461144508533113 -0.6818 -0.9325 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 M01 compound treatment -0.439 -0.417 -0.98 -0.067 -0.0565 -0.16 -0.29 -0.26984214235377 -0.555910610972384 -0.9774 -0.8582 2112282 ACon1_000877 CC1=C2C(=O)O[C@@H](c3ccoc3)[C@]2(C)CCC1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 M02 compound treatment -0.481 -0.459 -1.08 -0.261 -0.25 -0.69 0.064 0.0841578576462297 0.173376351277656 -0.9211 -0.7125 3558453 ACon1_000878 COc1cc(ccc1O)c2cc(=O)c3c(O)c(OC)c(OC)c(O)c3o2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 M03 compound treatment -0.154 -0.132 -0.31 -0.042 -0.0315 -0.09 0.061 0.0811578576462297 0.167195953292486 -0.1331 -0.3659 3558587 ACon1_000879 COc1cc(C[C@@H]2COC([C@@H]2CO)c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)ccc1O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 M04 compound treatment -0.04 -0.0183 -0.04 -0.071 -0.0605 -0.17 0.034 0.0541578576462297 0.111572371425957 -0.0564 -0.2756 3554680 ACon1_000880 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\C)/[C@@H]1CC(=O)OCC(C3CCC(C)C3C(=O)O)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 M05 compound treatment 0.231 0.253 0.59 0.13 0.141 0.39 -0.04 -0.0198421423537703 -0.0408774455415649 0.5425 0.7641 3553941 ACon1_000881 CC1=CC2O[C@@H]3[C@H](O)[C@@H](O)[C@@](C)(C43CO4)[C@@]2(CO)CC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 M06 compound treatment 0.13 0.152 0.36 0.0 0.0105 0.03 0.345 0.36515785764623 0.752273629221896 0.657 0.7887 3559292 ACon1_000882 CO[C@H]1C[C@@H](Oc2c(CC=C(C)C)c(OC)cc(OC)c12)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 M07 compound treatment -0.13 -0.108 -0.25 -0.292 -0.281 -0.77 -0.241 -0.22084214235377 -0.454964110547943 -0.8563 -0.9181 3557952 ACon1_000883 COc1ccc(C2COc3cc(O)ccc3C2)c(O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 M08 compound treatment 0.0 0.0217 0.05 -0.19 -0.179 -0.49 -0.231 -0.21084214235377 -0.43436278393071 -0.5061 -0.7678 3554197 ACon1_000884 CCC1(C)C(O)C2=COC(=C(C)C2=CC1=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 M09 mock treatment -0.043 -0.0213 -0.05 -0.045 -0.0345 -0.09 0.241 0.26115785764623 0.538019832402675 0.227 0.4137 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 M10 mock treatment -0.182 -0.16 -0.38 -0.381 -0.37 -1.02 -0.367 -0.34684214235377 -0.714540825925076 -1.218 -0.9372 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 M11 compound treatment -0.042 -0.0203 -0.05 -0.19 -0.179 -0.49 -0.233 -0.21284214235377 -0.438483049254157 -0.5655 -0.8547 3553758 ACon1_000885 CC(O)CCCC1Cc2cccc(O)c2C(=O)O1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 M12 compound treatment -0.148 -0.126 -0.3 -0.095 -0.0845 -0.23 0.111 0.13115785764623 0.27020258637865 -0.1496 -0.3224 3554988 ACon1_000886 COc1cc(O)c2c(=O)oc3c(O)c(OC)cc(C)c3c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 M13 mock treatment -0.226 -0.204 -0.48 0.125 0.136 0.37 0.25 0.27015785764623 0.556561026358185 0.2588 0.314 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 M14 mock treatment -0.038 -0.0163 -0.04 -0.13 -0.119 -0.33 -0.187 -0.16684214235377 -0.343716946814886 -0.4102 -0.8602 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 M15 compound treatment 0.143 0.165 0.39 0.0 0.0105 0.03 -0.069 -0.0488421423537703 -0.10062129273154 0.1823 0.4543 3614568 ACon1_000887 CC1OC(OC(=O)C2=CC3CC(C)(C)CC34C2CC(=O)OC4C)C(O)C(O)C1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 M16 compound treatment -0.04 -0.0183 -0.04 0.048 0.0585 0.16 -0.25 -0.22984214235377 -0.473505304503453 -0.2054 -0.4092 3557904 ACon1_000888 Cc1c(O[C@@H]2O[C@H](COC(=O)CC(C)(O)CC(=O)O)C[C@H](O)[C@H]2O)occc1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 M17 compound treatment -0.36 -0.338 -0.8 -0.174 -0.163 -0.45 0.154 0.17415785764623 0.35878829083275 -0.5117 -0.5212 3554555 ACon1_000889 COC(=O)[C@]1(C)CCC[C@@]2(C)C1CC(OC(=O)C)C3=C2CC(OC(=O)C)[C@](C)(C=C)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 M18 compound treatment -0.333 -0.311 -0.73 0.286 0.297 0.81 -0.24 -0.21984214235377 -0.45290397788622 -0.2139 -0.1804 3557955 ACon1_000890 CC(O)CCCCCCCCCC(Cc1cc(O)cc(O)c1)OC(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 M19 compound treatment 0.042 0.0637 0.15 -0.095 -0.0845 -0.23 0.0 0.0201578576462297 0.0415278609273661 -0.0235 -0.0843 3558411 ACon1_000891 C[C@]1(O)CC[C@H]2[C@@H]1[C@H](O[C@@H]3O[C@H](COC(=O)c4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)OC=C2C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 M20 compound treatment 0.045 0.0667 0.16 -0.048 -0.0375 -0.1 0.037 0.0571578576462297 0.117752769411127 0.0991 0.4475 3554267 ACon1_000892 CCCCCC(O)C1OC(=O)CCC(O)C(O)/C=C/C1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 M21 compound treatment 0.045 0.0667 0.16 0.048 0.0585 0.16 -0.034 -0.0138421423537703 -0.0285166495712253 0.1669 0.7372 3558351 ACon1_000893 Cc1cc(O)c2C(=O)c3c(O)cc(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O)cc3C(=O)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 M22 compound treatment 0.087 0.109 0.26 0.048 0.0585 0.16 -0.033 -0.0128421423537703 -0.026456516909502 0.2252 0.7427 3552748 ACon1_000894 C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@@H](Oc4ccc5c(=O)c(coc5c4)c6ccc(O)cc6)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 M23 compound treatment 0.12 0.142 0.33 -0.143 -0.132 -0.36 0.071 0.0911578576462297 0.187797279909719 0.0907 0.1718 3558422 ACon1_000895 CC(=O)OC1C(=C)C2C[C@]31CCC4[C@@](C)(CCC[C@@]4(C)C3CC2)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 M24 compound treatment 0.6 0.622 1.46 -0.048 -0.0375 -0.1 -0.419 -0.39884214235377 -0.821667724334686 0.3105 0.1848 3558504 ACon1_000896 C[C@H]1[C@H]2[C@H](OC1=O)[C@@H]3[C@@H](C[C@H](O)C3=C)C(=C)C[C@@H]2O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 N01 compound treatment -0.372 -0.35 -0.82 -0.083 -0.0725 -0.2 0.12 0.14015785764623 0.288743780334159 -0.4241 -0.4735 3555900 ACon1_000897 OC[C@H]1O[C@@H](Oc2cc(O)cc3oc(=O)cc(c4ccc(O)c(O)c4)c23)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 N02 compound treatment -0.04 -0.0183 -0.04 0.167 0.178 0.49 -0.036 -0.0158421423537703 -0.0326369148946718 0.2379 0.4847 3614577 ACon1_000898 CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1O)C(=O)OC7OC(COC8OC(CO)C(O)C(O)C8O)C(O)C(O)C7O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 N03 compound treatment 0.087 0.109 0.26 0.0 0.0105 0.03 0.267 0.28715785764623 0.59158328160748 0.5059 0.7842 3558675 ACon1_000899 COc1ccccc1c2cc(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(OC)c(OC)c3o2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 N04 compound treatment -1.44 -1.42 -3.34 -1.08 -1.07 -2.94 -0.687 -0.66684214235377 -1.37378327767652 -4.4161 -0.949 3559922 ACon1_000900 CC(=CCc1c(O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c3C(=O)C[C@H](Oc13)c4ccc(O)cc4)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 N05 compound treatment 0.13 0.152 0.36 0.19 0.201 0.55 -0.345 -0.32484214235377 -0.669217907367164 0.1377 0.1469 3614580 ACon1_000901 CC1=CCC2C(C)(CO)CCCC2(C)C1CC34OC4C(O)C(=CC3O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 N06 compound treatment 0.364 0.386 0.91 0.364 0.375 1.03 0.267 0.28715785764623 0.59158328160748 1.4595 0.9769 3558417 ACon1_000902 COc1ccc(/C=C/C(=O)O[C@H]2[C@H](C)O[C@@H](O[C@@H]3[C@@H]4O[C@]4(CO)[C@@H]5[C@H]3C=CO[C@H]5O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](OC(=O)C)[C@@H]2OC(=O)\C=C\c7ccc(OC)cc7)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 N07 compound treatment -0.087 -0.0653 -0.15 0.048 0.0585 0.16 0.346 0.36615785764623 0.754333761883619 0.4396 0.559 3557311 ACon1_000903 CC(C)CCC(O)C1CC(CO)OC1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 N08 compound treatment 0.045 0.0667 0.16 -0.19 -0.179 -0.49 0.029 0.0491578576462297 0.101271708117341 -0.1357 -0.2574 3558683 ACon1_000904 CC(C)(O)CCC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(OC5OC(CO)C(O)C(O)C5O)C(O)C4(C)C)C3(C)CCC12C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 N09 mock treatment -0.045 -0.0233 -0.05 0.524 0.535 1.47 -0.14 -0.11984214235377 -0.246890711713892 0.6738 0.4521 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 N10 mock treatment -0.045 -0.0233 -0.05 -0.136 -0.125 -0.34 -0.083 -0.0628421423537703 -0.129463149995666 -0.3055 -0.8205 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 N11 compound treatment -1.174 -1.15 -2.71 -1.333 -1.32 -3.63 -0.263 -0.24284214235377 -0.500287029105855 -3.9519 -0.8664 3614587 ACon1_000905 CC1CCC/C=C/C/C=C\C(OC(=O)/C=C\C=C\C=C\C(=O)O)/C=C/C(=O)O1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 N12 compound treatment 0.0 0.0217 0.05 0.095 0.106 0.29 -0.119 -0.0988421423537703 -0.203627925817704 0.0793 0.2215 3558740 ACon1_000906 COc1ccc(cc1)c2oc3cc(OC)cc(O)c3c(=O)c2OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 N13 mock treatment -0.769 -0.747 -1.76 0.043 0.0535 0.15 0.036 0.0561578576462297 0.115692636749404 -0.8633 -0.4883 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 N14 mock treatment -0.154 -0.132 -0.31 0.125 0.136 0.37 -0.103 -0.0828421423537703 -0.170665803230131 -0.0633 -0.1229 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 N15 compound treatment 0.043 0.0647 0.15 0.333 0.344 0.94 0.667 0.68715785764623 1.41563634629679 1.4501 0.8489 3559368 ACon1_000907 CC(=C)C1CCC2(CCC3(C)C(CCC4C5(C)C(C=O)C(O)C(C)(CO)C5CCC43C)C12)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 N16 compound treatment 0.24 0.262 0.62 0.087 0.0975 0.27 -0.2 -0.17984214235377 -0.370498671417289 0.2962 0.3863 3552752 ACon1_000908 C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C)C4C[C@@H](O)[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CCC3=C2)c6ccc(=O)oc6)[C@H](O)[C@H](O)[C@H]1O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 N17 compound treatment 0.208 0.23 0.54 -0.048 -0.0375 -0.1 -0.059 -0.0388421423537703 -0.0800199661143071 0.2063 0.3712 3553640 ACon1_000909 CC(C)Cc1cnc(CCC(=O)N)c(=O)[nH]1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 N18 compound treatment -0.217 -0.195 -0.46 -0.19 -0.179 -0.49 -0.371 -0.35084214235377 -0.722781356571969 -0.9673 -0.9788 3558595 ACon1_000910 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5[C@H](O)C[C@]43C)C2C1)C(=O)O[C@@H]6O[C@H](CO)[C@@H](O[C@H]7OC[C@](O)(CO)[C@H]7O)[C@H](O)[C@H]6O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 N19 compound treatment 0.0 0.0217 0.05 -0.174 -0.163 -0.45 -0.176 -0.15584214235377 -0.32105548753593 -0.4153 -0.749 3614597 ACon1_000911 CCC(C)C(O)C(C)(O)/C=C/C1=CC2=C(Cl)C(=O)C(C)(O)C(OC(=O)C)C2CO1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 N20 compound treatment -0.174 -0.152 -0.36 0.368 0.379 1.04 -0.143 -0.12284214235377 -0.253071109699062 0.2475 0.2192 3558712 ACon1_000912 CC(C)C(=O)OC/C(=C/CCC(=C)C1CC=C(COC(=O)C(C)C)C(O)C1)/C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 N21 compound treatment -0.293 -0.271 -0.64 -0.238 -0.227 -0.62 -0.171 -0.15084214235377 -0.310754824227314 -0.9088 -0.9608 3614600 ACon1_000913 CC(CCO)/C=C(\C)/C=C/C1=CC2=CC(=O)C(C)(O)C(O)C2=CO1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 N22 compound treatment 0.273 0.295 0.69 0.0 0.0105 0.03 0.073 0.0931578576462297 0.191917545233165 0.5277 0.7331 3559260 ACon1_000914 CC1OC(OC2C(O)C(CO)OC(O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C6C7CC(C)(C)CC[C@@]7(CC[C@]65C)C(=O)OC8OCC(OC9OCC(O)C(O)C9O)C(O)C8O)C3(C)C)C2O)C(O)C(OC%10OCC(O)(CO)C%10O)C1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 N23 compound treatment -0.043 -0.0213 -0.05 -0.273 -0.262 -0.72 -0.256 -0.23584214235377 -0.485866100473792 -0.7259 -0.8334 3558089 ACon1_000915 COC1CC(O[C@H]2CC[C@]3(C)C4[C@H](O)[C@@H](O)[C@]5(C)[C@H](CC[C@]5(O)C4CC=C3C2)[C@H](C)O)OC(C)C1OC6CC(OC)C(OC7CC(OC)C(OC8OC(C)C(OC9OC(CO)C(O)C(O)C9O)C(OC)C8O)C(C)O7)C(C)O6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 N24 compound treatment 0.625 0.647 1.52 0.227 0.238 0.65 0.61 0.63015785764623 1.29820878457856 2.0046 0.9529 3557301 ACon1_000916 CC(OC(=O)c1cccc(O)c1)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 O01 compound treatment 0.447 0.469 1.1 0.174 0.185 0.51 0.292 0.31215785764623 0.643086598150562 1.3006 0.947 3557296 ACon1_000917 C[C@@H]1Cc2c(O)c(O)cc(O)c2C(=O)O1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 O02 compound treatment 0.038 0.0597 0.14 -0.261 -0.25 -0.69 -0.256 -0.23584214235377 -0.485866100473792 -0.5968 -0.6988 3497202 ACon1_000918 CC(=CCO)CCC1C(C)(O)CCC2C(C)(C)CCCC12C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 O03 compound treatment 0.043 0.0647 0.15 0.0 0.0105 0.03 -0.143 -0.12284214235377 -0.253071109699062 -0.0416 -0.1401 3558589 ACon1_000919 CSC(=O)OCC1=C[C@H](O)[C@H]2[C@@H]1[C@H](OC3OC(CO)C(O)C(O)C3O)OC=C2C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 O04 compound treatment -1.167 -1.15 -2.69 -1.167 -1.16 -3.18 -1.172 -1.15184214235377 -2.37294761861231 -4.7602 -0.9928 3558219 ACon1_000920 C[C@@H]1CC[C@]2(C)[C@H](CC[C@@H](O)[C@]2(C)O)[C@@]1(C)CC/C(=C/CO)/CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 O05 compound treatment 0.136 0.158 0.37 0.091 0.102 0.28 0.281 0.30115785764623 0.620425138871606 0.7334 0.9466 1045397 ACon1_000921 COc1ccc(cc1OC)c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 O06 compound treatment 0.13 0.152 0.36 -0.083 -0.0725 -0.2 -0.063 -0.0428421423537703 -0.0882604967612002 0.0401 0.0959 1046376 ACon1_000922 COc1c(O)c2c(=O)cc(oc2c(OC)c1OC)c3ccc(O)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 O07 compound treatment 0.057 0.0787 0.19 0.087 0.0975 0.27 0.0 0.0201578576462297 0.0415278609273661 0.2855 0.8697 3557981 ACon1_000923 OC[C@H]1O[C@@H](OC2OC=C(C3CCC(=C)C32)C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 O08 compound treatment 0.154 0.176 0.41 -0.2 -0.189 -0.52 -0.303 -0.28284214235377 -0.582692335574786 -0.3984 -0.4507 3554706 ACon1_000924 COC(=O)c1cc(O)cc(OC)c1C(=O)c2c(O)cc(C)cc2OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 O09 compound treatment -0.269 -0.247 -0.58 -0.037 -0.0265 -0.07 -0.034 -0.0138421423537703 -0.0285166495712253 -0.3944 -0.6717 3551984 ACon1_000925 C/C(=C\OC(=O)/C=C/c1ccc(O)cc1)/C(O)C2OC(=O)/C(=C\COC3OC(CO)C(O)C(O)C3O)/C2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 O10 compound treatment 0.296 0.318 0.75 0.391 0.402 1.1 0.176 0.19615785764623 0.404111209390662 1.3018 0.9348 3558809 ACon1_000926 CC(C)(O)[C@@H]1Cc2cc3cc(c(=O)oc3cc2O1)C(C)(C)C=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 O11 mock treatment -0.185 -0.163 -0.38 -0.125 -0.114 -0.31 -0.029 -0.0088421423537703 -0.0182159862626089 -0.4139 -0.8331 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 O12 mock treatment 0.061 0.0827 0.19 -0.265 -0.254 -0.7 -0.028 -0.0078421423537703 -0.0161558536008856 -0.3007 -0.4143 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 O13 compound treatment 1.106 1.13 2.52 -0.238 -0.227 -0.62 0.12 0.14015785764623 0.288743780334159 1.2634 0.4828 3553125 ACon1_000927 C[C@H]1CC(O)C23COC(=O)[C@@H]3CCC[C@@H]2[C@]41C[C@H](OC4=O)c5ccoc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 O14 compound treatment -0.16 -0.138 -0.33 -0.318 -0.307 -0.84 -0.3 -0.27984214235377 -0.576511937589616 -1.0085 -0.9396 3557917 ACon1_000928 C[C@]1(C[C@]2(O)O[C@@H]3O1)[C@]4(C[C@@H]2C34COC(=O)c5ccccc5)O[C@@H]6O[C@H](COC(=O)c7ccccc7)[C@@H](O)[C@H](O)[C@H]6O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 O15 compound treatment -0.182 -0.16 -0.38 -0.2 -0.189 -0.52 -0.394 -0.37384214235377 -0.770164407791604 -0.963 -0.9599 3555917 ACon1_000929 OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2c(O)cc3oc4c(O)c(O)ccc4c(=O)c3c2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 O16 compound treatment -0.292 -0.27 -0.64 -0.042 -0.0315 -0.09 -0.176 -0.15584214235377 -0.32105548753593 -0.6024 -0.8395 3557831 ACon1_000930 CC1OC(OC2C(O)C(O)C(Oc3cc(O)c4c(=O)c(coc4c3)c5ccc(O)c(O)c5)OC2CO)C(O)C(O)C1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 O17 compound treatment 0.227 0.249 0.58 0.0 0.0105 0.03 0.139 0.15915785764623 0.327886300906901 0.5438 0.8101 3557287 ACon1_000931 CCCC1CCC(C(=C)C(=O)O)C(=O)O1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 O18 compound treatment -0.043 -0.0213 -0.05 -0.083 -0.0725 -0.2 -0.029 -0.0088421423537703 -0.0182159862626089 -0.1545 -0.7493 3558352 ACon1_000932 C[C@]12C[C@H](OC(=O)C(=C)C(O)CO)[C@@H]3[C@H](OC(=O)C3=C)C2C(CC[C@H]1O)C=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 O19 compound treatment -0.059 -0.0373 -0.09 -0.182 -0.171 -0.47 -0.273 -0.25284214235377 -0.520888355723088 -0.6235 -0.8808 1062453 ACon1_000933 COc1c(O)cc2oc(cc(=O)c2c1O)c3ccc(O)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 O20 compound treatment -0.083 -0.0613 -0.14 0.138 0.149 0.41 -0.129 -0.10884214235377 -0.224229252434936 0.0229 0.0469 3557279 ACon1_000934 COC1=CC(=O)C[C@@H](C)[C@@]21Oc3cc(OC)cc(OC)c3C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 O21 compound treatment -0.241 -0.219 -0.52 5.848 5.86 4.99 0.583 0.60315785764623 1.24258520271204 3.3018 0.6386 3558330 ACon1_000935 CC(C)(O)C1Cc2cc(CCc3cc(O)cc(O)c3)ccc2O1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 O22 compound treatment 0.071 0.0927 0.22 0.04 0.0505 0.14 0.2 0.22015785764623 0.453554393272021 0.4679 0.8963 3553357 ACon1_000936 CC(=O)OC/C/1=C/CCC(=C)[C@H]2CC(C)(C)[C@@H]2CC1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 O23 compound treatment 0.0 0.0217 0.05 -0.192 -0.181 -0.5 -0.029 -0.0088421423537703 -0.0182159862626089 -0.269 -0.5363 3558425 ACon1_000937 COc1cc(/C=C/C(=O)OCc2ccccc2)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 O24 compound treatment -0.222 -0.2 -0.47 -0.118 -0.107 -0.3 -0.216 -0.19584214235377 -0.403460794004861 -0.6755 -0.9832 3555971 ACon1_000938 OCCC(CO)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 P01 compound treatment -0.394 -0.372 -0.88 -0.071 -0.0605 -0.17 -0.379 -0.35884214235377 -0.739262417865755 -1.0284 -0.888 3558656 ACon1_000939 C[C@@H]/1C[C@H]2OC(=O)C(=C)[C@@H]2[C@H](OC(=O)C(=C)C)[C@@H](OC(=O)C)[C@@](C)(O)C(=O)/C=C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 P02 compound treatment 0.103 0.125 0.29 0.074 0.0845 0.23 0.286 0.30615785764623 0.630725802180222 0.6676 0.9103 3558684 ACon1_000940 CC(=O)OC1CC2(C)C3CC=C4C(CC(OC5OC(CO)C(O)C(O)C5O)C(O)C4(C)C)C3(C)CCC2(C)C1C(C)(O)C(=O)CCC(C)(C)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 P03 compound treatment 0.125 0.147 0.34 0.0 0.0105 0.03 0.023 0.0431578576462297 0.0889109121470014 0.2672 0.7477 3558685 ACon1_000941 CC(=O)OC1CC2(C)C3CC=C4C(CC(O)C(O)C4(C)C)C3(C)CCC2(C)C1C(C)(O)C(=O)CCC(C)(C)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 P04 compound treatment -0.115 -0.0933 -0.22 -0.077 -0.0665 -0.18 -0.111 -0.0908421423537703 -0.187146864523917 -0.3403 -0.9965 3554701 ACon1_000942 COC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 P05 compound treatment -0.12 -0.0983 -0.23 -0.2 -0.189 -0.52 -0.143 -0.12284214235377 -0.253071109699062 -0.5802 -0.9308 3614622 ACon1_000943 CC1=CCC2C(C)(CCCC2(C)C1CC34OC4C(O)C(=C)C(O)C3O)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 P06 compound treatment -0.125 -0.103 -0.24 0.212 0.223 0.61 -0.1 -0.0798421423537703 -0.164485405244961 0.1177 0.1735 3558470 ACon1_000944 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C5CC[C@]43C)C(=O)O)C2C1)C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H]6O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 P07 compound treatment -0.645 -0.623 -1.47 -0.636 -0.625 -1.72 -0.806 -0.78584214235377 -1.61893906442159 -2.7735 -0.9979 3553189 ACon1_000945 CC(=CCC/C(=C\CC\C(=C\CC\C(=C\CO)\CO)\C)/C(=O)O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 P08 compound treatment 0.37 0.392 0.92 -0.125 -0.114 -0.31 0.194 0.21415785764623 0.441193597301681 0.6051 0.5661 3554753 ACon1_000946 COc1c(C)cc(C(=O)/C=C/c2ccccc2)c(O)c1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 P09 compound treatment -0.1 -0.0783 -0.18 -0.154 -0.143 -0.39 -0.161 -0.14084214235377 -0.290153497610081 -0.5015 -0.9589 3552709 ACon1_000947 C[C@@H]1CCC(=O)[C@H](C)[C@@]1(C)/C=C/C(=C/Cc2c(O)c(Cl)c(C)c(C=O)c2O)/C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 P10 compound treatment 0.154 0.176 0.41 -0.3 -0.289 -0.8 -0.206 -0.18584214235377 -0.382859467387628 -0.4417 -0.4532 3558180 ACon1_000948 COc1cc(CCCO)cc2[C@@H](CO)[C@@H](Oc21)c3ccc(OC)c(OC)c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 P11 mock treatment -0.346 -0.324 -0.76 -0.4 -0.389 -1.07 0.028 0.0481578576462297 0.0992115754556177 -1.0011 -0.7595 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 P12 mock treatment 0.355 0.377 0.89 0.267 0.278 0.76 0.105 0.12515785764623 0.25784179040831 1.1007 0.9195 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 P13 compound treatment 0.091 0.113 0.27 0.1 0.111 0.3 0.125 0.14515785764623 0.299044443642775 0.501 0.9982 3553333 ACon1_000949 CC(=O)O[C@@H]1C[C@](C)(C=C)C=C2[C@H](O)CC3C(C)(C)CC[C@@H](OC(=O)C)[C@]3(C)C12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 P14 compound treatment 0.194 0.216 0.51 -0.069 -0.0585 -0.16 0.19 0.21015785764623 0.432953066654788 0.4501 0.6562 3558552 ACon1_000950 CC1(C)CC[C@@]2([C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)C(=O)O)C(C)(C)C5CC[C@]43C)C2C1)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 P15 compound treatment 0.04 0.0617 0.15 0.143 0.154 0.42 -0.091 -0.0708421423537703 -0.145944211289452 0.2431 0.5178 3559386 ACon1_000951 CC(C)C(O)CC(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 P16 compound treatment -0.04 -0.0183 -0.04 0.038 0.0485 0.13 0.08 0.10015785764623 0.206338473865228 0.1712 0.6864 3558472 ACon1_000952 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C5CC[C@]43C)C(=O)O)C2C1)C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]6O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 P17 compound treatment 0.692 0.714 1.68 -0.083 -0.0725 -0.2 0.088 0.10815785764623 0.222819535159014 0.983 0.5765 3558567 ACon1_000953 CC1=C(CCC2=CC(=O)OC2O)[C@@]3(C)CCC[C@@]4(C)[C@@H]3C(OC4=O)C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 P18 compound treatment -0.208 -0.186 -0.44 -0.087 -0.0765 -0.21 -0.029 -0.0088421423537703 -0.0182159862626089 -0.3849 -0.7912 3558599 ACon1_000954 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5[C@H](O)C[C@]43C)C2C1)C(=O)OC6OCC(O[C@H]7OC[C@](O)(CO)[C@H]7O)C(O)C6O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 P19 compound treatment 0.077 0.0987 0.23 0.083 0.0935 0.26 0.034 0.0541578576462297 0.111572371425957 0.3468 0.9532 3614634 ACon1_000955 CC(C)C1NC(=O)C(CC2(O)C3NC(Cc4ccccc4)C(=O)N3c5ccccc52)NC1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 P20 compound treatment -0.333 -0.311 -0.73 -0.217 -0.206 -0.57 -0.129 -0.10884214235377 -0.224229252434936 -0.8798 -0.9231 3551644 ACon1_000956 CC1Oc2c3C=CC(C)(C)Oc3c4c(cc(=O)oc4c2C(=O)C1C)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 P21 compound treatment 0.286 0.308 0.72 0.074 0.0845 0.23 0.114 0.13415785764623 0.276382984363819 0.7115 0.8798 3554485 ACon1_000957 CN1C(=O)c2ccccc2NC(=O)[C@@]31O[C@@H]3c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 P22 compound treatment 0.233 0.255 0.6 0.241 0.252 0.69 0.375 0.39515785764623 0.814077609073594 1.2149 0.9922 3554963 ACon1_000958 COc1cc(O)c(C(=O)O)c(c1)c2c(C)cc(oc2=O)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 P23 compound treatment 0.448 0.47 1.1 0.292 0.303 0.83 -0.083 -0.0628421423537703 -0.129463149995666 1.0431 0.7511 3558309 ACon1_000959 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](OC6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1)C(=O)O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2292 P24 compound treatment -0.121 -0.0993 -0.23 -0.226 -0.215 -0.59 -0.243 -0.22284214235377 -0.45908437587139 -0.7418 -0.9452 3557994 ACon1_000960 C[C@@H]1C[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)C)[C@@]3(COC(=O)C)[C@H](C[C@@H]4[C@@H](OC(=O)c5ccccc5)[C@]13OC4(C)C)OC(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 A01 compound treatment -0.891 -0.869 -2.05 -0.217 -0.206 -0.57 -0.03 -0.0098421423537703 -0.0202761189243322 -1.52 -0.7161 3554483 ACon1_000961 CN1C(=O)C23CC4=CC=CC(OC(=O)C)C4N3C(=O)C1(CO)SS2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 A02 compound treatment -0.115 -0.0933 -0.22 -0.083 -0.0725 -0.2 0.107 0.12715785764623 0.261962055731756 -0.0905 -0.2287 3554004 ACon1_000962 CC1CC23OC3(/C=C(/C)\C(O)C(O)C4C(C(O)C(C)C2=O)C4(C)C)C1OC5OC(CO)C(O)C(O)C5O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 A03 compound treatment -0.036 -0.0143 -0.03 -0.04 -0.0295 -0.08 -0.036 -0.0158421423537703 -0.0326369148946718 -0.0851 -0.909 3614644 ACon1_000963 CC(C)CC1NC(=O)C23C1C(=CC(O)C3/C=C/CCC4OC4(C)C(O)CC2=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 A04 compound treatment 0.083 0.105 0.25 0.095 0.106 0.29 -0.24 -0.21984214235377 -0.45290397788622 0.0481 0.0813 3558783 ACon1_000964 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc3cc(O)c4C(=O)C[C@H](Oc4c3)c5ccc(O)c(O)c5)[C@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 A05 compound treatment 0.115 0.137 0.32 0.1 0.111 0.3 0.375 0.39515785764623 0.814077609073594 0.831 0.8969 3553738 ACon1_000965 CC(O)(CC[C@H]1C(=C)CCC2[C@@](C)(CCC[C@]12C)C(=O)O)C=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 A06 compound treatment 0.391 0.413 0.97 0.045 0.0555 0.15 -0.167 -0.14684214235377 -0.302514293580421 0.4739 0.4609 3558578 ACon1_000966 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C6C7CC(C)(C)CC[C@@]7(CC[C@]65C)C(=O)O)[C@]3(C)CO)[C@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 A07 compound treatment -0.154 -0.132 -0.31 -0.105 -0.0945 -0.26 -0.148 -0.12784214235377 -0.263371773007679 -0.4817 -0.9964 3558828 ACon1_000967 C/C/1=C\CCC2=CC(OC2=O)C(C)(C)/C=C\C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 A08 compound treatment -0.087 -0.0653 -0.15 0.238 0.249 0.68 0.04 0.0601578576462297 0.123933167396297 0.3771 0.5304 3554998 ACon1_000968 COC1CC(O[C@H]2CC[C@@]3(C)[C@H](CCC45OC56CC=C(C7=CC(=O)OC7)[C@@]6(C)CCC43)C2)OC(C)C1O[C@@H]8O[C@H](CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@@H](O)[C@H](O)[C@H]8O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 A09 compound treatment 0.0 0.0217 0.05 0.143 0.154 0.42 0.25 0.27015785764623 0.556561026358185 0.5943 0.8487 3558621 ACon1_000969 COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]3[C@@](C)(O)[C@H](C[C@@]31O)OC(=O)/C=C/c4ccc(OC)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 A10 compound treatment 0.043 0.0647 0.15 0.0 0.0105 0.03 -0.031 -0.0108421423537703 -0.0223362515860555 0.0916 0.5858 3558846 ACon1_000970 C/C(=C\CC[C@H](CO)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]4(C)CCC(=O)C(C)(C)C4CC3)/C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 A11 compound treatment -0.16 -0.138 -0.33 -0.048 -0.0375 -0.1 -0.185 -0.16484214235377 -0.33959668149144 -0.4434 -0.9209 3614654 ACon1_000971 CC(O)CC(=O)c1cc(O)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 A12 compound treatment -0.043 -0.0213 -0.05 0.0 0.0105 0.03 0.03 0.0501578576462297 0.103331840779064 0.0474 0.4 3553484 ACon1_000972 CC(C)(OO)C1=C[C@]23CCC4[C@@](C)(CCC[C@]4(C)C3C[C@@H]1OO2)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 A13 mock treatment -0.226 -0.204 -0.48 -0.043 -0.0325 -0.09 -0.242 -0.22184214235377 -0.457024243209666 -0.5929 -0.8859 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 A14 mock treatment -0.111 -0.0893 -0.21 0.182 0.193 0.53 -0.08 -0.0598421423537703 -0.123282752010496 0.1129 0.1939 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 A15 compound treatment 0.2 0.222 0.52 -0.091 -0.0805 -0.22 0.259 0.27915785764623 0.575102220313694 0.5055 0.6262 3558823 ACon1_000973 CC1CCC2C1C(OC3OC(CO)C(O)C(O)C3O)OC=C2C(=O)OC4C5OC5(C)C6C(OC7OC(CO)C(O)C(O)C7O)OC=CC46O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 A16 compound treatment -0.25 -0.228 -0.54 -0.19 -0.179 -0.49 -0.355 -0.33484214235377 -0.689819233984396 -0.9931 -0.9894 3558930 ACon1_000974 OC1CCC(O)C(O)(C1O)C(=O)OCc2cc(O)ccc2OC3OC(COC(=O)c4ccccc4)C(O)C(O)C3O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 A17 compound treatment 0.083 0.105 0.25 -0.143 -0.132 -0.36 -0.042 -0.0218421423537703 -0.0449977108650115 -0.094 -0.2127 3558444 ACon1_000975 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 A18 compound treatment 0.043 0.0647 0.15 0.053 0.0635 0.17 -0.222 -0.20184214235377 -0.415821589975201 -0.0515 -0.1081 3558953 ACon1_000976 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)C5CC[C@]43C)[C@@H]2C1)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 A19 compound treatment -0.519 -0.497 -1.17 -0.237 -0.226 -0.62 0.16 0.18015785764623 0.37114908680309 -0.8205 -0.5962 1113957 ACon1_000977 Oc1cc(O)c2c(=O)c(O)c(oc2c1)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 A20 compound treatment -0.238 -0.216 -0.51 -0.077 -0.0665 -0.18 0.125 0.14515785764623 0.299044443642775 -0.2266 -0.3667 3558990 ACon1_000978 CCCCCC(CC(=O)CCc1ccc(O)c(OC)c1)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 A21 compound treatment -0.043 -0.0213 -0.05 -0.143 -0.132 -0.36 0.107 0.12715785764623 0.261962055731756 -0.0879 -0.1947 3558623 ACon1_000979 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)C(=O)O)C(C)(C)C5CC[C@]43C)C2C1)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 A22 compound treatment 0.182 0.204 0.48 0.1 0.111 0.3 0.194 0.21415785764623 0.441193597301681 0.7067 0.9834 3558955 ACon1_000980 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)C5CC[C@]43C)C2C1)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 A23 compound treatment 0.136 0.158 0.37 0.136 0.147 0.4 0.286 0.30615785764623 0.630725802180222 0.8108 0.9708 3554993 ACon1_000981 COc1cc(O)cc(c1)C2=C(C)CC(O)C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 A24 compound treatment -0.083 -0.0613 -0.14 0.042 0.0525 0.14 0.114 0.13415785764623 0.276382984363819 0.1596 0.4645 3552069 ACon1_000982 C/C=C/C=C/C(=O)C1=C(O)[C@]2(C)C3C(=C(O)C4(C)C1[C@]5(C)O[C@@]4(O)[C@@]3(C)O[C@@]52O)C(=O)\C=C\C=C\C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 B01 compound treatment -0.211 -0.189 -0.45 0.0 0.0105 0.03 -0.077 -0.0568421423537703 -0.117102354025326 -0.308 -0.6675 3558240 ACon1_000983 C[C@@H]1O[C@@H](Oc2ccc3c(=O)c(coc3c2)c4ccc(O)cc4)[C@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 B02 compound treatment 0.0 0.0217 0.05 -0.792 -0.781 -2.15 0.069 0.0891578576462297 0.183677014586272 -1.1042 -0.5123 3554879 ACon1_000984 COc1cc(ccc1O)C2C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(CO)Cc4cc(OC)c(O)cc24 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 B03 compound treatment 0.25 0.272 0.64 0.5 0.511 1.4 -0.008 0.0121578576462297 0.0250467996335799 1.1934 0.774 3559896 ACon1_000985 COc1ccc(cc1OC)c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 B04 compound treatment -1.077 -1.06 -2.48 -1.238 -1.23 -3.37 -0.486 -0.46584214235377 -0.959696612670145 -3.9347 -0.9158 2060503 ACon1_000986 C1Oc2ccc(cc2O1)[C@H]3OC[C@@H]4[C@@H](OC[C@H]34)c5ccc6OCOc6c5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 B05 compound treatment -0.13 -0.108 -0.25 0.1 0.111 0.3 0.0 0.0201578576462297 0.0415278609273661 0.0522 0.1309 3557603 ACon1_000987 CC1(CCCC2(C)C3CCC4CC3(CC4(O)CO)CCC12)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 B06 compound treatment -0.429 -0.407 -0.96 -0.13 -0.119 -0.33 -0.367 -0.34684214235377 -0.714540825925076 -1.1553 -0.932 3559134 ACon1_000988 Oc1ccc(cc1O)C2CC(=O)c3ccc(O)c(O)c3O2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 B07 compound treatment -0.048 -0.0263 -0.06 0.048 0.0585 0.16 -0.226 -0.20584214235377 -0.424062120622094 -0.1877 -0.4101 3558984 ACon1_000989 C/C(=C\CCC1(C)C2CC3C(C2)C31C)/C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 B08 compound treatment 0.182 0.204 0.48 0.138 0.149 0.41 -0.286 -0.26584214235377 -0.54767008032549 0.1961 0.235 3559662 ACon1_000990 COC1=CC(=O)O[C@@H](CCc2ccccc2)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 B09 compound treatment -0.075 -0.0533 -0.13 0.429 0.44 1.21 0.086 0.10615785764623 0.218699269835568 0.7511 0.6088 3554161 ACon1_000991 CCC(C)CC(C)/C=C(\C)/[C@H]1OC2=C([C@@H](O)[C@@H]1O)C(=C)N(OC)C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 B10 compound treatment -0.5 -0.478 -1.13 -0.333 -0.322 -0.89 -0.152 -0.13184214235377 -0.271612303654572 -1.318 -0.9042 3558358 ACon1_000992 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]3[C@@H]1C=CC43OC(=O)C(=C4)[C@H](C)OC(=O)/C=C/c5ccc(O)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 B11 compound treatment -0.182 -0.16 -0.38 -0.227 -0.216 -0.59 -0.289 -0.26884214235377 -0.55385047831066 -0.8809 -0.9832 3558976 ACon1_000993 COc1ccc(cc1)C2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 B12 compound treatment -0.087 -0.0653 -0.15 -0.095 -0.0845 -0.23 -0.268 -0.24784214235377 -0.510587692414472 -0.5175 -0.8899 2102488 ACon1_000994 O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3cc(O)c(O)c(O)c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 B13 mock treatment -0.358 -0.336 -0.79 -0.083 -0.0725 -0.2 0.292 0.31215785764623 0.643086598150562 -0.2005 -0.193 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 B14 mock treatment -0.037 -0.0153 -0.04 0.0 0.0105 0.03 -0.034 -0.0138421423537703 -0.0285166495712253 -0.0206 -0.3785 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 B15 compound treatment 0.174 0.196 0.46 0.286 0.297 0.81 0.061 0.0811578576462297 0.167195953292486 0.8327 0.8759 3559076 ACon1_000995 CC1C2C(CC3C4CC=C5C[C@@H](O)CC(O)[C@]5(C)C4CC[C@]23C)OC61CCC(C)CO6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 B16 compound treatment -0.32 -0.298 -0.7 -0.182 -0.171 -0.47 -0.057 -0.0368421423537703 -0.0758997007908606 -0.721 -0.8496 3558644 ACon1_000996 COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c3c(cc(=O)oc3c1)c4ccc(O)c(O)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 B17 compound treatment 0.083 0.105 0.25 0.05 0.0605 0.17 0.452 0.47215785764623 0.972707824026286 0.7998 0.7864 3559113 ACon1_000997 Cc1c(O)c(C)c2oc(cc(=O)c2c1O)c3ccccc3O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 B18 compound treatment 0.045 0.0667 0.16 0.091 0.102 0.28 0.0 0.0201578576462297 0.0415278609273661 0.2756 0.8539 3559079 ACon1_000998 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3ccc(C=C)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 B19 compound treatment -0.273 -0.251 -0.59 -0.3 -0.289 -0.8 -0.212 -0.19184214235377 -0.395220263357968 -1.0288 -0.9642 3558382 ACon1_000999 C[C@@H]1OC(O[C@H]2[C@H](O)[C@@H](COC(=O)/C=C/c3ccc(O)c(O)c3)O[C@@H](OCCc4ccc(O)c(O)c4)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 B20 compound treatment 0.042 0.0637 0.15 0.053 0.0635 0.17 -0.057 -0.0368421423537703 -0.0758997007908606 0.1434 0.5922 3559123 ACon1_001000 O[C@@]12CO[C@@H]([C@H]2CO[C@@H]1c3ccc4OCOc4c3)c5ccc6OCOc6c5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 B21 compound treatment -0.652 -0.63 -1.48 -0.2 -0.189 -0.52 -0.436 -0.41584214235377 -0.856689979583982 -1.6513 -0.9226 3559488 ACon1_001001 C/C=C(\COC(=O)C)/C(=O)O[C@@H]1CC2(C)OC(=CC2=O)\C(=C/[C@@H]3OC(=O)C(=C)C31)\C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 B22 compound treatment -0.762 -0.74 -1.74 -0.6 -0.589 -1.62 -0.65 -0.62984214235377 -1.29755836919276 -2.6898 -0.9928 3553151 ACon1_001002 C[C@H]1CCCC2=CC[C@H](C[C@]12C)C(=C)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 B23 compound treatment 0.045 0.0667 0.16 -0.136 -0.125 -0.34 -0.487 -0.46684214235377 -0.961756745331869 -0.6638 -0.6422 3552728 ACon1_001003 C[C@@H]1CCC2C(C)(C)CCC[C@@]2(C)[C@@]1(O)CCC(=CCO)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 B24 compound treatment 0.375 0.397 0.93 0.571 0.582 1.6 0.632 0.65215785764623 1.34353170313648 2.237 0.9782 329 ACon1_001004 CC(C)C1NC(=O)C(NC(=O)c2ccc(C)c3oc4c(C)c(=O)c(N)c(C(=O)NC5C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C6CCCN6C(=O)C(NC5=O)C(C)C)c4nc23)C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C7CCCN7C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 C01 compound treatment 0.182 0.204 0.48 0.364 0.375 1.03 0.0 0.0201578576462297 0.0415278609273661 0.8948 0.7877 3614681 ACon1_001005 CO[C@H]1C(=O)Nc2ccc(/C=C/C(=C)C)c(O)c2[C@]1(O)c3ccc(OC)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 C02 compound treatment 0.148 0.17 0.4 0.304 0.315 0.86 0.0 0.0201578576462297 0.0415278609273661 0.7534 0.7906 3558734 ACon1_001006 CC1(C)C2CC[C@]3(CC4CC[C@H]3[C@]2(C)CCC1=O)C[C@@]4(O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 C03 compound treatment -0.348 -0.326 -0.77 -0.524 -0.513 -1.41 -0.564 -0.54384214235377 -1.12038696028456 -1.9046 -0.9726 3553883 ACon1_001007 CC1(C)Oc2c(CCO)c3occ(c4ccc(O)c(O)c4)c(=O)c3c(O)c2C=C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 C04 compound treatment 0.217 0.239 0.56 -0.273 -0.262 -0.72 -0.083 -0.0628421423537703 -0.129463149995666 -0.167 -0.1809 3555922 ACon1_001008 OC1C(O)C(COC(=O)CC2(O)C=CC(=O)C=C2)OC(OC(=O)CC3(O)C=CC(=O)C=C3)C1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 C05 compound treatment 0.0 0.0217 0.05 0.375 0.386 1.06 0.016 0.0361578576462297 0.0744899835149384 0.684 0.6434 3552112 ACon1_001009 C/C=C\1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C3[C@H]1CC(=O)OC[C@@H]4[C@@H](C)[C@@H](C[C@H]4C(C)CO)OC3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 C06 compound treatment -0.16 -0.138 -0.33 0.095 0.106 0.29 -0.065 -0.0448421423537703 -0.0923807620846468 -0.0738 -0.1656 3558787 ACon1_001010 C[C@@H]1O[C@@H](OCC2OC(OC3C(O)C(O)C(CO)OC3OC4C(O)C(O)C(CO)OC4Oc5c(oc6cc(O)cc(O)c6c5=O)c7ccc(O)c(O)c7)C(O)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 C07 compound treatment 0.0 0.0217 0.05 0.048 0.0585 0.16 -0.182 -0.16184214235377 -0.33341628350627 -0.0702 -0.1879 3558850 ACon1_001011 C[C@@H]1C(=O)[C@@H](O)[C@]2(COC(=O)C)[C@H](CCC[C@@]32CO3)[C@]41CC(OC4OC(=O)C)c5ccoc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 C08 compound treatment -0.76 -0.738 -1.74 -0.318 -0.307 -0.84 0.0 0.0201578576462297 0.0415278609273661 -1.4666 -0.7591 3558834 ACon1_001012 C[C@@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)c4ccc(O)c(O)c4)[C@H](O)[C@H](OC(=O)c5cc(O)c(O)c(O)c5)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 C09 compound treatment 0.034 0.0557 0.13 -0.074 -0.0635 -0.17 0.156 0.17615785764623 0.362908556156197 0.1844 0.4357 3554277 ACon1_001013 CCCCCC1CC(O)C(O)C(CC(=O)OC(CCC)CCCC(CC(=O)O1)OC2OC(CO)C(O)C(O)C2NC(=O)C)OC(=O)CC(C)(O)CC(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 C10 compound treatment 0.0 0.0217 0.05 0.08 0.0905 0.25 0.061 0.0811578576462297 0.167195953292486 0.2696 0.8866 3558858 ACon1_001014 CC1OC(OC2C(O)C(C)OC(OCC3OC(OC4C(C)OC(Oc5cc(O)c6c(=O)c(O)c(oc6c5)c7ccc(O)c(O)c7)C(O)C4O)C(O)C(O)C3OC(=O)/C=C/c8ccc(O)cc8)C2O)C(O)C(O)C1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 C11 mock treatment 0.103 0.125 0.29 0.167 0.178 0.49 -0.171 -0.15084214235377 -0.310754824227314 0.2715 0.4187 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 C12 mock treatment -0.088 -0.0663 -0.16 0.0 0.0105 0.03 0.118 0.13815785764623 0.284623515010712 0.0909 0.2791 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 C13 compound treatment -1.081 -1.06 -2.49 -0.565 -0.554 -1.52 -0.542 -0.52184214235377 -1.07506404172665 -2.9391 -0.9443 3558742 ACon1_001015 CC1=CCC2[C@](C)(CCC[C@]2(C)[C@H]1CCc3ccoc3)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 C14 compound treatment -0.115 -0.0933 -0.22 -0.13 -0.119 -0.33 -0.581 -0.56084214235377 -1.15540921553386 -0.9834 -0.8054 3558795 ACon1_001016 CC(O)(CC(=O)O)CC(=O)OCC1OC(Oc2c(oc3cc(O)cc(O)c3c2=O)c4ccc(O)cc4)C(O)C(O)C1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 C15 mock treatment -0.304 -0.282 -0.66 -0.045 -0.0345 -0.09 -0.148 -0.12784214235377 -0.263371773007679 -0.5902 -0.8189 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 C16 mock treatment -0.25 -0.228 -0.54 0.0 0.0105 0.03 -0.083 -0.0628421423537703 -0.129463149995666 -0.3682 -0.6654 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 C17 compound treatment -0.087 -0.0653 -0.15 -0.042 -0.0315 -0.09 0.313 0.33315785764623 0.686349384046751 0.2576 0.3635 3558891 ACon1_001017 CCCC1CCCCCCCCCC(=O)OC2C(OC3OC(CO)C(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4OC(=O)C(C)CC)C(O)C3O)C(O)C(C)OC2O1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 C18 compound treatment 0.083 0.105 0.25 0.0 0.0105 0.03 -0.082 -0.0618421423537703 -0.127403017333942 0.0853 0.3061 3558933 ACon1_001018 CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)O[C@H]1O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C7[C@@H]8CC(C)(C)CC[C@@]8(CC[C@]76C)C(=O)O)C4(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 C19 compound treatment -0.103 -0.0813 -0.19 -0.16 -0.149 -0.41 -0.184 -0.16384214235377 -0.337536548829716 -0.5425 -0.9601 3614691 ACon1_001019 CC1CC(=O)c2c(C1)ccc3C(=O)c4cccc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)c4C(=O)c32 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 C20 compound treatment -0.08 -0.0583 -0.14 0.19 0.201 0.55 0.179 0.19915785764623 0.410291607375832 0.4758 0.6791 3553736 ACon1_001020 CC(NC(=O)c1ccccc1N)C(=O)N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 C21 compound treatment -0.138 -0.116 -0.27 0.154 0.165 0.45 -0.37 -0.34984214235377 -0.720721223910246 -0.3131 -0.3503 3558991 ACon1_001021 CCCCCCC[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 C22 compound treatment -0.181 -0.159 -0.37 -0.429 -0.418 -1.15 -0.5 -0.47984214235377 -0.988538469934271 -1.451 -0.9289 3559021 ACon1_001022 CC(=C)C(=O)O[C@H]1[C@@H]2[C@H](OC(=O)C2=C)/C=C(\CO)/CC/C=C(/C=O)\[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 C23 compound treatment -0.214 -0.192 -0.45 0.087 0.0975 0.27 0.0 0.0201578576462297 0.0415278609273661 -0.0825 -0.1564 1102980 ACon1_001023 COc1cc(cc(OC)c1OC)C2C3C(COC3=O)Cc4cc5OCOc5cc24 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 C24 compound treatment -0.138 -0.116 -0.27 -0.111 -0.1 -0.28 -0.132 -0.11184214235377 -0.230409650420106 -0.4504 -0.9968 3552625 ACon1_001024 C[C@@H]1C[C@@H](O)[C@]23CO[C@]3(CO)CCC[C@@H]2[C@]41C[C@H](OC4=O)c5ccoc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 D01 compound treatment -0.029 -0.00735 -0.02 0.2 0.211 0.58 -0.056 -0.0358421423537703 -0.0738395681291373 0.2814 0.4823 3558448 ACon1_001025 O[C@@H]1[C@@H](O)[C@H](Oc2cc(O)c3c(=O)cc(oc3c2)c4ccc(O)cc4)O[C@@H]([C@H]1O)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 D02 compound treatment -0.893 -0.871 -2.05 -0.964 -0.953 -2.62 -0.368 -0.34784214235377 -0.716600958586799 -3.1098 -0.9139 1035250 ACon1_001026 CC(=O)c1c(O)cc(O)cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 D03 compound treatment -0.038 -0.0163 -0.04 -0.074 -0.0635 -0.17 -0.03 -0.0098421423537703 -0.0202761189243322 -0.1346 -0.7489 3558681 ACon1_001027 CC(C)C1CCC(C)(O)C2CCC(C21)C(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 D04 compound treatment -0.154 -0.132 -0.31 -0.346 -0.335 -0.92 -0.28 -0.25984214235377 -0.535309284355151 -1.021 -0.9194 3559064 ACon1_001028 COc1cc2OC(C)(C)C=Cc2c3O[C@H](CC(=O)c13)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 D05 compound treatment -0.32 -0.298 -0.7 -0.292 -0.281 -0.77 -0.48 -0.45984214235377 -0.947335816699806 -1.3987 -0.9919 3558585 ACon1_001029 COc1cc(C[C@H]2CO[C@@H]([C@H]2CO)c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 D06 compound treatment -0.037 -0.0153 -0.04 0.182 0.193 0.53 0.3 0.32015785764623 0.659567659444348 0.6654 0.7863 3555816 ACon1_001030 OC(=O)C(CCCCCCCCC=C)C1(CCC(=O)O1)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 D07 compound treatment -0.28 -0.258 -0.61 -0.2 -0.189 -0.52 -0.03 -0.0098421423537703 -0.0202761189243322 -0.6631 -0.8284 3557965 ACon1_001031 COc1cc2oc(c(OC)c(=O)c2c(O)c1OC)c3ccc(O)c(O)c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 D08 compound treatment -0.103 -0.0813 -0.19 -0.32 -0.309 -0.85 -0.161 -0.14084214235377 -0.290153497610081 -0.7689 -0.8371 3559355 ACon1_001032 COc1cc(CC(CO)C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Cc3cc(OC)c(O)c(OC)c3)cc(OC)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 D09 compound treatment -0.065 -0.0433 -0.1 0.31 0.321 0.88 -0.03 -0.0098421423537703 -0.0202761189243322 0.4379 0.4938 3558973 ACon1_001033 C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)C2[C@H]1C)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 D10 compound treatment 0.083 0.105 0.25 0.24 0.251 0.69 0.171 0.19115785764623 0.393810546082046 0.767 0.9236 3554278 ACon1_001034 CCCCCC1OC2=C(C(O)C1(C)O)C(=O)N(OC)C2CSCC(O)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 D11 mock treatment 0.37 0.392 0.92 0.077 0.0875 0.24 -0.042 -0.0218421423537703 -0.0449977108650115 0.6448 0.6764 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 D12 mock treatment 0.0 0.0217 0.05 -0.4 -0.389 -1.07 -0.211 -0.19084214235377 -0.393160130696245 -0.8154 -0.7145 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 D13 compound treatment -0.062 -0.0403 -0.09 -0.161 -0.15 -0.41 0.0 0.0201578576462297 0.0415278609273661 -0.2695 -0.6324 3558978 ACon1_001035 C/C(=C\C(=O)O)/CCC1C(=C)CCC2C(C)(C)C(O)CCC12C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 D14 compound treatment -0.75 -0.728 -1.71 -0.833 -0.822 -2.26 -0.455 -0.43484214235377 -0.895832500156724 -2.8112 -0.9452 3558688 ACon1_001036 CC(C)(C=C)c1cc2cc3ccoc3cc2oc1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 D15 mock treatment -0.118 -0.0963 -0.23 0.115 0.126 0.34 0.2 0.22015785764623 0.453554393272021 0.3302 0.5384 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 D16 mock treatment -0.115 -0.0933 -0.22 -0.038 -0.0275 -0.08 -0.069 -0.0488421423537703 -0.10062129273154 -0.2284 -0.9027 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 D17 compound treatment -0.375 -0.353 -0.83 -0.346 -0.335 -0.92 -0.423 -0.40284214235377 -0.829908254981579 -1.4912 -0.9988 3559116 ACon1_001037 OC(=O)[C@]1(O)C[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@@H](C1)OC(=O)/C=C/c4ccc(O)c(O)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 D18 compound treatment -0.154 -0.132 -0.31 0.045 0.0555 0.15 -0.276 -0.25584214235377 -0.527068753708258 -0.3959 -0.6276 3558901 ACon1_001038 O[C@@H](CCc1ccccc1)CC(=O)CCc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 D19 compound treatment -0.074 -0.0523 -0.12 -0.08 -0.0695 -0.19 -0.029 -0.0088421423537703 -0.0182159862626089 -0.1918 -0.8418 3554848 ACon1_001039 COc1cc(C)c(Oc2cc(C)cc(O)c2)c(O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 D20 compound treatment -0.107 -0.0853 -0.2 -0.231 -0.22 -0.61 -0.057 -0.0368421423537703 -0.0758997007908606 -0.5095 -0.7928 3559313 ACon1_001040 COC(=O)C[C@H]1/C(=C/COC(=O)\C=C\c2ccccc2)/[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C1C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 D21 compound treatment 0.037 0.0587 0.14 -0.037 -0.0265 -0.07 -0.069 -0.0488421423537703 -0.10062129273154 -0.0204 -0.1099 3552014 ACon1_001041 C/C=C(/C)\C(=O)O[C@H]1C(=C)[C@@H]2C[C@]31CC[C@@H]4[C@@](C)(CCC[C@@]4(C)[C@]3(O)CC2)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 D22 compound treatment 0.324 0.346 0.81 -0.231 -0.22 -0.61 -0.429 -0.40884214235377 -0.842269050951919 -0.3666 -0.2781 3559586 ACon1_001042 CC(=O)OC/C/1=C\[C@H]2OC(=O)C(=C)[C@@H]2CC\C(=C\CC1)\CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 D23 compound treatment 0.03 0.0517 0.12 0.154 0.165 0.45 -0.021 -8.42142353770302E-4 -0.00173492496882272 0.3302 0.7053 3554758 ACon1_001043 COc1c(ccc2Oc3c(O)cc(C)cc3COC(=O)c12)C(O)CC(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 D24 compound treatment 0.184 0.206 0.48 0.029 0.0395 0.11 0.286 0.30615785764623 0.630725802180222 0.7062 0.8802 3557336 ACon1_001044 CC(O)CC1=CC(OC1=O)C(C)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 E01 mock treatment 0.038 0.0597 0.14 -0.043 -0.0325 -0.09 -0.2 -0.17984214235377 -0.370498671417289 -0.1844 -0.454 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 E02 mock treatment -0.077 -0.0553 -0.13 -0.167 -0.156 -0.43 0.231 0.25115785764623 0.517418505785442 -0.0246 -0.036 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 E03 compound treatment -0.16 -0.138 -0.33 0.182 0.193 0.53 -0.036 -0.0158421423537703 -0.0326369148946718 0.0987 0.1587 3553538 ACon1_001045 CC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 E04 compound treatment -0.077 -0.0553 -0.13 0.0 0.0105 0.03 0.091 0.11115785764623 0.228999933144184 0.0738 0.2784 3555006 ACon1_001046 COc1cc(OC)c2C(=O)OC(C)Cc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 E05 compound treatment 0.167 0.189 0.44 0.045 0.0555 0.15 0.038 0.0581578576462297 0.11981290207285 0.4135 0.8537 3558819 ACon1_001047 O[C@H]1C[C@@H]2[C@@H]([C@H]3OC(=O)C(=C)[C@@H]3[C@H](O)CC2=C)C1=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 E06 compound treatment -0.174 -0.152 -0.36 0.05 0.0605 0.17 -0.343 -0.32284214235377 -0.665097642043717 -0.4949 -0.6397 3614704 ACon1_001048 Cc1c(O)cc2C(=O)C(O)(CCCO)OCc2c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 E07 compound treatment -0.182 -0.16 -0.38 -0.05 -0.0395 -0.11 -0.393 -0.37284214235377 -0.768104275129881 -0.7238 -0.8392 3558866 ACon1_001049 C[C@@H]1O[C@@H](OC[C@H]2O[C@H]([C@H](O)[C@@H](O)[C@@H]2O)c3c(O)cc4oc(cc(=O)c4c3O)c5ccc(O)c(O)c5)[C@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 E08 compound treatment -0.773 -0.751 -1.77 -0.81 -0.799 -2.2 -0.8 -0.77984214235377 -1.60657826845125 -3.2163 -0.9911 3558836 ACon1_001050 C[C@@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)c4ccc(O)c(O)c4)[C@H](OC(=O)c5cc(O)c(O)c(O)c5)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 E09 mock treatment 0.0 0.0217 0.05 0.0 0.0105 0.03 -0.194 -0.17384214235377 -0.358137875446949 -0.1606 -0.4426 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 E10 mock treatment 0.286 0.308 0.72 0.0 0.0105 0.03 0.194 0.21415785764623 0.441193597301681 0.6893 0.8128 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 E11 compound treatment 0.0 0.0217 0.05 0.0 0.0105 0.03 0.063 0.0831578576462297 0.171316218615932 0.145 0.8011 3558576 ACon1_001051 C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@@]45CCC(C)(C)CC5C6=CCC7[C@@]8(C)CC[C@H](O[C@@H]9OC[C@H](O)[C@H](O)[C@H]9O[C@@H]%10O[C@@H](C)[C@H](O)[C@@H](O)[C@H]%10O)C(C)(C)C8CC[C@@]7(C)[C@]6(C)CC4)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 E12 compound treatment -0.2 -0.178 -0.42 -0.037 -0.0265 -0.07 -0.121 -0.10084214235377 -0.20774819114115 -0.4041 -0.853 3558478 ACon1_001052 CC(C)(O)c1cc(O)c2c(CCC3C(C)(CCCC32C)C(=O)O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 E13 compound treatment -0.093 -0.0713 -0.17 0.045 0.0555 0.15 0.179 0.19915785764623 0.410291607375832 0.2281 0.4865 3558756 ACon1_001053 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C/C)/[C@@H]1CC(=O)OCC(C)[C@@H]3C[C@H]4OC(=O)C5=CO[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)/C(=C/C)/[C@@H]5CC(=O)OC[C@@H]3[C@H]4C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 E14 compound treatment -0.6 -0.578 -1.36 -0.435 -0.424 -1.17 -0.483 -0.46284214235377 -0.953516214684975 -2.0094 -0.9899 1859 ACon1_001054 Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c4cc(O)c(O)c(O)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 E15 compound treatment -0.64 -0.618 -1.45 -0.5 -0.489 -1.34 -0.893 -0.87284214235377 -1.79817060599152 -2.6545 -0.9922 3558832 ACon1_001055 C/C/1=C\CC\C(=C\[C@H]2OC(=O)C(=C)[C@@H]2[C@@H](O)C1)\CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 E16 compound treatment -0.269 -0.247 -0.58 -0.093 -0.0825 -0.23 -0.37 -0.34984214235377 -0.720721223910246 -0.8829 -0.9258 3555940 ACon1_001056 OC1CCC(=O)C(O)C1(O)C(=O)OCc2cc(O)ccc2OC3OC(COC(=O)c4ccccc4)C(O)C(O)C3O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 E17 mock treatment 0.13 0.152 0.36 -0.095 -0.0845 -0.23 0.308 0.32815785764623 0.676048720738135 0.4623 0.5787 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 E18 mock treatment -0.125 -0.103 -0.24 0.15 0.161 0.44 -0.265 -0.24484214235377 -0.504407294429302 -0.1769 -0.2482 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 E19 compound treatment -0.381 -0.359 -0.85 -0.368 -0.357 -0.98 -0.174 -0.15384214235377 -0.316935222212484 -1.2381 -0.9281 3557853 ACon1_001057 CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C5CCC43C)C(=O)O)C2C1(C)O)C(=O)OC6OC(CO)C(O)C(O)C6O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 E20 compound treatment 0.333 0.355 0.83 -0.2 -0.189 -0.52 -0.483 -0.46284214235377 -0.953516214684975 -0.3694 -0.2697 3558986 ACon1_001058 COc1cc(CCC(O)CC(O)CCc2ccc(O)c(OC)c2)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 E21 compound treatment -0.1 -0.0783 -0.18 -0.1 -0.0895 -0.25 0.032 0.0521578576462297 0.107452106102511 -0.1863 -0.5724 3559000 ACon1_001059 CCCCCCCCC/C=C/C(=O)CCc1ccc(O)c(OC)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 E22 compound treatment -0.048 -0.0263 -0.06 -0.15 -0.139 -0.38 -0.206 -0.18584214235377 -0.382859467387628 -0.4781 -0.8768 3559026 ACon1_001060 CC1(C)[C@@H](O)CC[C@@]2(C)[C@@H]3CC[C@@](C)(C=C3CC[C@H]12)C(O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 E23 compound treatment -0.269 -0.247 -0.58 -0.143 -0.132 -0.36 -0.171 -0.15084214235377 -0.310754824227314 -0.7255 -0.963 3558682 ACon1_001061 CC(C)c1ccc2c(c1)C(O)CC3C(C)(CO)CCCC32C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 E24 compound treatment -0.917 -0.895 -2.11 -1.0 -0.989 -2.72 -2.059 -2.03884214235377 -4.20028528956086 -5.2108 -0.9599 3552689 ACon1_001062 C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@@H](O)C(C)(C)C5CC[C@]43C)C2[C@]1(C)O)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 F01 mock treatment 0.156 0.178 0.42 0.087 0.0975 0.27 -0.077 -0.0568421423537703 -0.117102354025326 0.3284 0.6438 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 F02 mock treatment -0.074 -0.0523 -0.12 -0.308 -0.297 -0.82 0.276 0.29615785764623 0.61012447556299 -0.1907 -0.1856 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 F03 compound treatment -0.043 -0.0213 -0.05 -0.048 -0.0375 -0.1 -0.212 -0.19184214235377 -0.395220263357968 -0.3166 -0.7694 3558778 ACon1_001063 Oc1ccc(/C=C/c2cc(O)cc(O)c2)c(O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 F04 compound treatment -0.04 -0.0183 -0.04 -0.045 -0.0345 -0.09 -0.275 -0.25484214235377 -0.525008621046535 -0.3827 -0.715 3559033 ACon1_001064 COc1cc(ccc1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 F05 compound treatment 0.083 0.105 0.25 -0.157 -0.146 -0.4 -0.129 -0.10884214235377 -0.224229252434936 -0.2197 -0.4205 425 ACon1_001065 Oc1ccc(cc1)c2coc3cc(O)cc(O)c3c2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 F06 compound treatment -0.043 -0.0213 -0.05 0.091 0.102 0.28 0.1 0.12015785764623 0.247541127099694 0.275 0.7307 3559139 ACon1_001066 C[C@]1(CCC[C@@]2(C)[C@@H]3CC[C@@H]4C[C@@]3(CCC12)C(=O)C4=C)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 F07 compound treatment -0.136 -0.114 -0.27 -0.25 -0.239 -0.66 -0.226 -0.20584214235377 -0.424062120622094 -0.78 -0.9424 3558995 ACon1_001067 CCCCCCCC(=O)CCc1ccc(O)c(OC)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 F08 compound treatment -0.625 -0.603 -1.42 0.19 0.201 0.55 -0.333 -0.31284214235377 -0.644496315426484 -0.8734 -0.5283 3557648 ACon1_001068 OC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c2ccc(O)c(O)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 F09 mock treatment 0.042 0.0637 0.15 0.238 0.249 0.68 0.125 0.14515785764623 0.299044443642775 0.6534 0.8593 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 F10 mock treatment -0.174 -0.152 -0.36 -0.095 -0.0845 -0.23 -0.25 -0.22984214235377 -0.473505304503453 -0.6143 -0.9635 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 F11 compound treatment -0.174 -0.152 -0.36 -0.091 -0.0805 -0.22 -0.333 -0.31284214235377 -0.644496315426484 -0.7067 -0.9179 3558481 ACon1_001069 COc1cc(/C=C/c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 F12 compound treatment -0.115 -0.0933 -0.22 0.0 0.0105 0.03 0.368 0.38815785764623 0.799656680441531 0.3516 0.4238 3557470 ACon1_001070 CCc1cc(O)c(C)c(O)c1C=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 F13 compound treatment 0.12 0.142 0.33 -0.087 -0.0765 -0.21 0.16 0.18015785764623 0.37114908680309 0.2854 0.5273 3559015 ACon1_001071 Oc1ccc(cc1)[C@H]2CC(=O)c3c(O)cc(O)c([C@H]4[C@@H](Oc5cc(O)cc(O)c5C4=O)c6ccc(O)cc6)c3O2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 F14 compound treatment -0.393 -0.371 -0.87 0.214 0.225 0.62 -0.29 -0.26984214235377 -0.555910610972384 -0.4691 -0.3892 3555967 ACon1_001072 OCC1OC(OC(CCc2ccccc2)CC(=O)O)C(O)C(O)C1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 F15 compound treatment 0.125 0.147 0.34 0.167 0.178 0.49 -0.029 -0.0088421423537703 -0.0182159862626089 0.4703 0.7868 3557355 ACon1_001073 CCCC[C@@H](O)c1cc(OC)cc(=O)o1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 F16 compound treatment -0.08 -0.0583 -0.14 -0.174 -0.163 -0.45 0.486 0.50615785764623 1.04275233452488 0.2635 0.2304 3558989 ACon1_001074 CCCCC[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 F17 mock treatment 0.154 0.176 0.41 0.0 0.0105 0.03 -0.187 -0.16684214235377 -0.343716946814886 0.0569 0.1056 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 F18 mock treatment 0.13 0.152 0.36 0.0 0.0105 0.03 -0.192 -0.17184214235377 -0.354017610123503 0.0183 0.0364 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 F19 compound treatment -0.174 -0.152 -0.36 0.0 0.0105 0.03 -0.04 -0.0198421423537703 -0.0408774455415649 -0.2138 -0.5908 3559597 ACon1_001075 COc1cc(C[C@H]2COC(=O)[C@@H]2Cc3ccc(O)c(OC)c3)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 F20 compound treatment -0.292 -0.27 -0.64 -0.143 -0.132 -0.36 -0.457 -0.43684214235377 -0.89995276548017 -1.0969 -0.9452 3552025 ACon1_001076 C/C=C(\C)/C(=O)O[C@H]1C=CC(=O)O[C@H]1\C=C\[C@H](O)[C@H](C)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 F21 compound treatment -0.043 -0.0213 -0.05 0.524 0.535 1.47 0.03 0.0501578576462297 0.103331840779064 0.8787 0.5964 3553341 ACon1_001077 CC(=O)O[C@@H]1CC2[C@@]3(C)CCC(OC(=O)CC(=O)O)C(C)(C)C3CC[C@@]2(C)[C@]4(C)CCC(O)(C14)[C@]5(C)CCC(O5)C(C)(C)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 F22 compound treatment -0.182 -0.16 -0.38 -0.261 -0.25 -0.69 -0.364 -0.34384214235377 -0.708360427939906 -1.0241 -0.9687 3555308 ACon1_001078 COc1cccc2C(=O)c3c(ccc4CC(C)(O)CC(=O)c43)C(=O)c12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 F23 compound treatment -0.565 -0.543 -1.28 -0.409 -0.398 -1.09 -0.237 -0.21684214235377 -0.44672357990105 -1.628 -0.9349 3559897 ACon1_001079 CC(=CCc1c(O)cc(O)c2c(=O)cc(oc12)c3ccc(O)cc3)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 F24 compound treatment 0.185 0.207 0.49 0.136 0.147 0.4 0.123 0.14315785764623 0.294924178319329 0.6834 0.9809 3558760 ACon1_001080 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]3[C@@](C)(O)[C@@H](O)C[C@@]31O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 G01 compound treatment -0.96 -0.938 -2.21 -0.28 -0.269 -0.74 -0.154 -0.13384214235377 -0.275732568978018 -1.8611 -0.7938 3558179 ACon1_001081 COc1cc(CCCO)cc2C(COC3OC(CO)C(O)C(O)C3O)C(Oc21)c4ccc(OC)c(OC)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 G02 compound treatment -0.034 -0.0123 -0.03 -0.25 -0.239 -0.66 -0.3 -0.27984214235377 -0.576511937589616 -0.7295 -0.8334 3554828 ACon1_001082 COc1cc(c(O)c(O)c1c2ccccc2)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 G03 mock treatment -0.13 -0.108 -0.25 0.087 0.0975 0.27 -0.225 -0.20484214235377 -0.422001987960371 -0.2361 -0.4207 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 G04 mock treatment 0.042 0.0637 0.15 -0.042 -0.0315 -0.09 0.346 0.36615785764623 0.754333761883619 0.4721 0.61 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 G05 compound treatment -0.227 -0.205 -0.48 0.08 0.0905 0.25 -0.364 -0.34384214235377 -0.708360427939906 -0.5442 -0.6096 3555886 ACon1_001083 OC[C@H]1O[C@@H](O[C@H]2C[C@@H]3[C@@H]([C@H]4OC(=O)C(=C)[C@@H]4[C@H](O)CC3=C)C2=C)[C@H](O)[C@@H](O)[C@@H]1OC(=O)/C=C/c5ccc(O)c(O)c5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 G06 compound treatment -0.042 -0.0203 -0.05 -0.095 -0.0845 -0.23 0.161 0.18115785764623 0.373209219464813 0.0539 0.1218 3614713 ACon1_001084 CC1CC(O)c2c(C1)ccc3C(O)c4c(O)cccc4C(=O)c32 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 G07 compound treatment -0.323 -0.301 -0.71 -0.08 -0.0695 -0.19 -0.065 -0.0448421423537703 -0.0923807620846468 -0.5728 -0.7741 3558875 ACon1_001085 OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@H]3CC=C(CO)[C@H]32)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 G08 compound treatment 0.333 0.355 0.83 -0.045 -0.0345 -0.09 -0.156 -0.13584214235377 -0.279852834301465 0.2655 0.2999 3558860 ACon1_001086 C/C(=C\CCC(C)(O)C=C)/C(=O)OCC1CCC2C1C(OC3OC(CO)C(O)C(O)C3O)OC=C2C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 G09 compound treatment 0.185 0.207 0.49 0.0 0.0105 0.03 0.286 0.30615785764623 0.630725802180222 0.6616 0.8302 3558972 ACon1_001087 C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)C2[C@H]1C)C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 G10 compound treatment -0.5 -0.478 -1.13 -0.625 -0.614 -1.69 -0.73 -0.70984214235377 -1.46236898213062 -2.4688 -0.9871 3557781 ACon1_001088 O[C@H]1[C@@H](O)[C@@H](COC(=O)c2cc(O)c(O)c(O)c2)O[C@@H](Oc3c(oc4cc(O)cc(O)c4c3=O)c5ccc(O)c(O)c5)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 G11 compound treatment -0.5 -0.478 -1.13 -0.522 -0.511 -1.41 -0.687 -0.66684214235377 -1.37378327767652 -2.2542 -0.9954 1105254 ACon1_001089 CC12CCC3C4(C)C=CC(=O)C(C)(C)C4CC(O)C3(C)C2=CCC1c5ccoc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 G12 compound treatment 0.375 0.397 0.93 0.28 0.291 0.8 2.757 2.77715785764623 3.13720249057435 2.8109 0.8344 3558250 ACon1_001090 CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]2Oc3cc4oc(=O)ccc4cc3[C@H]2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 G13 compound treatment -0.308 -0.286 -0.67 0.261 0.272 0.75 0.0 0.0201578576462297 0.0415278609273661 0.0658 0.0654 3553160 ACon1_001091 C[C@H]1OC(=O)[C@@H](C)[C@@H]1C[C@@H](O)[C@](C)(O)[C@H]2CC[C@@]3(O)C4=CC(=O)[C@@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)C4CC[C@]23C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 G14 compound treatment -0.036 -0.0143 -0.03 0.125 0.136 0.37 -0.061 -0.0408421423537703 -0.0841402314377537 0.147 0.3834 3558272 ACon1_001092 C[C@H]1[C@H](C[C@H]2[C@@H]1[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C2C(=O)O)OC(=O)/C=C/c4ccc(O)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 G15 compound treatment -0.083 -0.0613 -0.14 0.042 0.0525 0.14 -0.077 -0.0568421423537703 -0.117102354025326 -0.0676 -0.2871 3558437 ACon1_001093 CO[C@@H]1CC(OC2CCC3(C)C(CCC4(CCC(C5=CC(=O)OC5)C6(C)CCC34)C6=O)C2)O[C@H](C)[C@@H]1O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 G16 compound treatment 0.167 0.189 0.44 -0.179 -0.168 -0.46 -0.129 -0.10884214235377 -0.224229252434936 -0.1405 -0.2068 3559145 ACon1_001094 CC(C)(O)CC(O)CC(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 G17 compound treatment 0.04 0.0617 0.15 0.042 0.0525 0.14 0.029 0.0491578576462297 0.101271708117341 0.2256 0.9879 3557962 ACon1_001095 OC[C@H]1O[C@@H](O[C@@H]2OC=CC3C(O)C=C(COC(=O)c4ccccc4)C32)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 G18 compound treatment -0.259 -0.237 -0.56 0.083 0.0935 0.26 -0.136 -0.11584214235377 -0.238650181066999 -0.3117 -0.4728 3558116 ACon1_001096 COc1c(O)c2c(=O)cc(oc2cc1O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(=O)O)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 G19 mock treatment -0.107 -0.0853 -0.2 0.143 0.154 0.42 0.097 0.11715785764623 0.241360729114524 0.267 0.5077 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 G20 mock treatment -0.222 -0.2 -0.47 -0.087 -0.0765 -0.21 0.194 0.21415785764623 0.441193597301681 -0.1387 -0.2043 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 G21 compound treatment -0.111 -0.0893 -0.21 -0.077 -0.0665 -0.18 -0.048 -0.0278421423537703 -0.0573585068353511 -0.2599 -0.9142 3554700 ACon1_001097 COC(=O)c1cc(CO)cc(O)c1C(=O)c2c(O)cccc2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 G22 compound treatment -0.2 -0.178 -0.42 -0.333 -0.322 -0.89 -0.31 -0.28984214235377 -0.597113264206849 -1.0985 -0.957 3558581 ACon1_001098 C[C@@]1(CCC[C@]2(C)C3CCC4CC3(CCC12)C=C4CO)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 G23 compound treatment -0.538 -0.516 -1.21 -0.4 -0.389 -1.07 -0.265 -0.24484214235377 -0.504407294429302 -1.6104 -0.9497 3555287 ACon1_001099 COc1ccc2c(C=O)c(oc2c1)c3ccc(OC)c(O)c3O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 G24 compound treatment -0.452 -0.43 -1.01 -0.231 -0.22 -0.61 -0.288 -0.26784214235377 -0.551790345648937 -1.2528 -0.9619 1787154 ACon1_001100 CC(=CCc1c(O)cc(O)c2C(=O)CC(Oc12)c3ccccc3)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 H01 compound treatment 0.065 0.0867 0.2 -0.355 -0.344 -0.95 -0.158 -0.13784214235377 -0.283973099624911 -0.5927 -0.5874 3558364 ACon1_001101 CCCCCOC(=O)c1ccccc1C(=O)OCc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 H02 compound treatment -0.467 -0.445 -1.05 -0.129 -0.118 -0.33 -0.182 -0.16184214235377 -0.33341628350627 -0.9853 -0.8593 3558698 ACon1_001102 CC(=O)OC/C=C(\CO)/CC/C=C(\C)/CC/C=C(\CC/C=C(\C)/COC(=O)C)/C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 H03 mock treatment -0.207 -0.185 -0.44 -0.433 -0.422 -1.16 0.371 0.39115785764623 0.805837078426701 -0.4567 -0.3088 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 H04 mock treatment 0.28 0.302 0.71 0.0 0.0105 0.03 -0.103 -0.0828421423537703 -0.170665803230131 0.3279 0.4489 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 H05 compound treatment -0.333 -0.311 -0.73 -0.292 -0.281 -0.77 -0.385 -0.36484214235377 -0.751623213836095 -1.3033 -0.9998 3558811 ACon1_001103 COc1cc(/C=C/C=O)cc(OC)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 H06 compound treatment 0.478 0.5 1.18 0.028 0.0385 0.11 -0.029 -0.0088421423537703 -0.0182159862626089 0.7293 0.6178 3559864 ACon1_001104 OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H](C[C@@H]4N(Cc5c4nc6ccccc6c5O)C3=O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 H07 compound treatment 0.0 0.0217 0.05 0.136 0.147 0.4 -0.25 -0.22984214235377 -0.473505304503453 -0.0115 -0.0184 3557308 ACon1_001105 CCCCCCCCC(C(O)CC(=O)O)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 H08 compound treatment -0.038 -0.0163 -0.04 -0.231 -0.22 -0.61 0.032 0.0521578576462297 0.107452106102511 -0.3099 -0.5027 1001923 ACon1_001106 O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3ccc(O)c(O)c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 H09 compound treatment 0.667 0.689 1.62 0.154 0.165 0.45 0.0 0.0201578576462297 0.0415278609273661 1.2203 0.7253 3557902 ACon1_001107 COc1cc(cc(OC)c1O)[C@H]2OC[C@@H]3[C@H](OC[C@H]23)c4cc(OC)c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(OC)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 H10 compound treatment -0.167 -0.145 -0.34 -0.143 -0.132 -0.36 0.057 0.0771578576462297 0.158955422645593 -0.3158 -0.6025 3553984 ACon1_001108 Cc1cc(O)c(Cc2c(O)cc(C)c(C=O)c2O)c(O)c1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 H11 compound treatment -0.5 -0.478 -1.13 -0.654 -0.643 -1.77 -0.528 -0.50784214235377 -1.04622218446252 -2.2745 -0.971 3559002 ACon1_001109 Oc1ccc(CCCc2ccc3OCOc3c2)c(O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 H12 compound treatment -0.457 -0.435 -1.02 -0.375 -0.364 -1.0 -0.478 -0.45784214235377 -0.943215551376359 -1.714 -0.9994 3554509 ACon1_001110 CO[C@H]/1\C=C\[C@@](C)(O)/C=C/C(=O)O[C@H](C)[C@@H](C)CC\C=C1/C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 H13 compound treatment 0.063 0.0847 0.2 0.361 0.372 1.02 -0.209 -0.18884214235377 -0.389039865372798 0.4798 0.432 3559031 ACon1_001111 CC(C)(O)CCC(=O)[C@](C)(O)C1[C@H](O)C[C@@]2(C)C3CC=C4C(C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 H14 compound treatment -0.567 -0.545 -1.28 -0.5 -0.489 -1.34 -0.364 -0.34384214235377 -0.708360427939906 -1.9261 -0.9684 3554525 ACon1_001112 COC(=O)/C/1=C/CC[C@@]2(C)O[C@@H]2[C@H]3OC(=O)C(=C)[C@@H]3[C@@H](OC(=O)C(C)(O)CCl)C1OC(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 H15 compound treatment 0.107 0.129 0.3 -0.037 -0.0265 -0.07 -0.129 -0.10884214235377 -0.224229252434936 0.0033 0.0086 3553997 ACon1_001113 Cc1cc(O)cc2oc3cc(O)cc(O)c3c(=O)c12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 H16 compound treatment 0.08 0.102 0.24 0.0 0.0105 0.03 0.036 0.0561578576462297 0.115692636749404 0.2216 0.8292 1106761 ACon1_001114 COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(C=C)C1CC3CC(=O)CC(CC(=O)CCc4ccc(O)cc4)O3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 H17 compound treatment -0.24 -0.218 -0.51 -0.043 -0.0325 -0.09 2.32 2.34015785764623 2.97300939413146 1.3684 0.4534 3559112 ACon1_001115 C[C@@H]([C@H]1CC[C@](C)(O1)C=C)C(=O)/C=C/C(C)(C)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 H18 compound treatment -0.2 -0.178 -0.42 -0.043 -0.0325 -0.09 0.351 0.37115785764623 0.764634425192235 0.1477 0.1685 3558839 ACon1_001116 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5[C@H](O)C[C@]43C)C2[C@@H]1O)C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 H19 mock treatment 0.217 0.239 0.56 -0.045 -0.0345 -0.09 -0.094 -0.0738421423537703 -0.152124609274622 0.1816 0.3082 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 H20 mock treatment -0.115 -0.0933 -0.22 -0.107 -0.0965 -0.27 0.0 0.0201578576462297 0.0415278609273661 -0.2558 -0.7379 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 H21 compound treatment -0.483 -0.461 -1.09 -0.462 -0.451 -1.24 0.091 0.11115785764623 0.228999933144184 -1.2106 -0.7275 1111461 ACon1_001117 CC(=CCOc1c2occc2cc3ccc(=O)oc13)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 H22 compound treatment -0.107 -0.0853 -0.2 -0.556 -0.545 -1.5 -1.086 -1.06584214235377 -2.19577620970411 -2.249 -0.8435 3558469 ACon1_001118 OC(=O)c1c(O)cccc1CCCCCCC/C=C\C/C=C\CC=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 H23 compound treatment 0.167 0.189 0.44 -0.077 -0.0665 -0.18 -0.079 -0.0588421423537703 -0.121222619348773 0.0808 0.1633 3559898 ACon1_001119 C[C@@H]1C(O)O[C@@H]2[C@H]1[C@@H](O)C[C@](C)(C=C)[C@H]2C(=C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 H24 compound treatment 0.0 0.0217 0.05 0.097 0.108 0.3 0.024 0.0441578576462297 0.0909710448087246 0.2525 0.8059 3559171 ACon1_001120 OC[C@H]1O[C@@H](Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c4C(=O)C[C@@H](Oc4c2)c5ccc(O)cc5)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 I01 compound treatment -2.494 -2.47 -5.82 -0.593 -0.582 -1.6 -0.3 -0.27984214235377 -0.576511937589616 -4.6148 -0.7615 3554132 ACon1_001121 CCC(C)C(=O)c1c(O)cc2OC(C)(C)C(CC=C(C)C)Cc2c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 I02 compound treatment -0.528 -0.506 -1.19 -0.435 -0.424 -1.17 -0.441 -0.42084214235377 -0.866990642892598 -1.8616 -0.9907 3553195 ACon1_001122 CC(=CCc1c(oc2c(CC=C(C)C)c(O)cc(O)c2c1=O)c3ccc(O)cc3O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 I03 compound treatment -0.4 -0.378 -0.89 -0.125 -0.114 -0.31 -0.281 -0.26084214235377 -0.537369417016874 -1.0057 -0.9259 3559282 ACon1_001123 OC[C@H]1O[C@@H](Oc2ccc(CC=C)cc2O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 I04 compound treatment 0.0 0.0217 0.05 0.182 0.193 0.53 0.167 0.18715785764623 0.385570015435153 0.5575 0.849 3558801 ACon1_001124 C[C@H]1[C@H]2[C@H](OC1=O)[C@@H]3C(=C[C@@H](O)[C@@]3(C)O)[C@@](C)(O)C[C@@H]2OC(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 I05 mock treatment 0.042 0.0637 0.15 0.0 0.0105 0.03 0.0 0.0201578576462297 0.0415278609273661 0.1272 0.8044 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 I06 mock treatment 0.1 0.122 0.29 0.0 0.0105 0.03 0.188 0.20815785764623 0.428832801331342 0.4295 0.8319 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 I07 compound treatment -0.174 -0.152 -0.36 -0.25 -0.239 -0.66 -0.419 -0.39884214235377 -0.821667724334686 -1.0612 -0.9543 3474459 ACon1_001125 OCC1OC(Oc2cc(O)c3c(=O)cc(oc3c2)c4ccc(O)cc4)C(OC5OCC(O)(CO)C5O)C(O)C1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 I08 compound treatment -0.25 -0.228 -0.54 -0.095 -0.0845 -0.23 0.029 0.0491578576462297 0.101271708117341 -0.3856 -0.6494 3554178 ACon1_001126 CCC(CCCCC(=O)CCCCC1CCC(=O)O1)O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](OC(=O)/C=C/c4ccc(O)cc4)[C@H](OC(=O)C)[C@H]2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 I09 compound treatment 0.091 0.113 0.27 0.0 0.0105 0.03 0.089 0.10915785764623 0.224879667820737 0.2996 0.8589 3558998 ACon1_001127 CCCCCCC/C=C/C(=O)CCc1ccc(O)c(OC)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 I10 compound treatment -0.182 -0.16 -0.38 -0.238 -0.227 -0.62 -0.167 -0.14684214235377 -0.302514293580421 -0.7533 -0.9533 3557509 ACon1_001128 OCC1OC(C(O)C(O)C1O)c2c(O)c(C3OCC(O)C(O)C3O)c(O)c4c(=O)cc(oc24)c5ccc(O)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 I11 compound treatment -0.13 -0.108 -0.25 -0.13 -0.119 -0.33 -0.364 -0.34384214235377 -0.708360427939906 -0.7456 -0.9079 3558722 ACon1_001129 CC1OC(OCC2OC(OCCc3ccc(O)c(O)c3)C(OC(=O)C)C(OC4OC(C)C(O)C(O)C4O)C2OC(=O)/C=C/c5ccc(O)c(O)c5)C(O)C(O)C1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 I12 compound treatment -0.043 -0.0213 -0.05 -0.217 -0.206 -0.57 -0.242 -0.22184214235377 -0.457024243209666 -0.6204 -0.8496 3558629 ACon1_001130 OC[C@H]1O[C@@H](Oc2cc3occc3cc2CCC(=O)O)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 I13 compound treatment 0.197 0.219 0.51 0.0 0.0105 0.03 -0.14 -0.11984214235377 -0.246890711713892 0.1712 0.2996 3558785 ACon1_001131 CC1(C)C2CCC1(C)C(C2)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 I14 compound treatment -0.128 -0.106 -0.25 -0.25 -0.239 -0.66 -0.158 -0.13784214235377 -0.283973099624911 -0.6883 -0.9068 3558926 ACon1_001132 Oc1ccc(/C=C/c2ccc(O)cc2O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 I15 compound treatment 0.083 0.105 0.25 -0.217 -0.206 -0.57 0.28 0.30015785764623 0.618365006209883 0.1716 0.1963 3558862 ACon1_001133 CC1CCC2C1C(OC3OC(CO)C(O)C(O)C3O)OC=C2C(=O)OC4C5OC5(C)C6C(OC7OC(CO)C(OC(=O)/C(=C/CCC(C)(O)C=C)/C)C(O)C7O)OC=CC46O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 I16 compound treatment 0.24 0.262 0.62 -0.045 -0.0345 -0.09 0.0 0.0201578576462297 0.0415278609273661 0.3247 0.5202 3558948 ACon1_001134 COc1cc(/C=C\C(=O)O)cc(OC)c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 I17 compound treatment 0.522 0.544 1.28 -0.15 -0.139 -0.38 0.185 0.20515785764623 0.422652403346172 0.7612 0.5435 3557339 ACon1_001135 C[C@H]1OC(=O)c2c(O)ccc(O)c2[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 I18 compound treatment 0.35 0.372 0.87 0.0 0.0105 0.03 0.188 0.20815785764623 0.428832801331342 0.7691 0.7894 3557346 ACon1_001136 CC(C)CCCC/C=C\CCCCCCCC(=O)OCC(O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 I19 compound treatment -0.043 -0.0213 -0.05 0.0 0.0105 0.03 0.034 0.0541578576462297 0.111572371425957 0.0522 0.4148 3557913 ACon1_001137 CC1OC(OC2C(O)C(O)COC2OC3C(O)C(O)C(OC3O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C7C8CC(C)(C)CC(O)[C@]8(C)CC[C@]76C)C4(C)C)C(=O)O)C(O)C(O)C1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 I20 compound treatment -0.042 -0.0203 -0.05 -0.05 -0.0395 -0.11 -0.323 -0.30284214235377 -0.623894988809252 -0.4504 -0.7093 3558986 ACon1_001138 COc1cc(CCC(O)CC(O)CCc2ccc(O)c(OC)c2)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 I21 mock treatment 0.158 0.18 0.42 0.05 0.0605 0.17 -0.049 -0.0288421423537703 -0.0594186394970744 0.3057 0.6675 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 I22 mock treatment -0.318 -0.296 -0.7 -0.143 -0.132 -0.36 -0.067 -0.0468421423537703 -0.0965010274080934 -0.6683 -0.8435 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 I23 compound treatment -0.6 -0.578 -1.36 -0.522 -0.511 -1.41 -0.4 -0.37984214235377 -0.782525203761944 -2.0487 -0.9724 3554969 ACon1_001139 COc1cc(O)c(CC=C(C)C)cc1C(=O)/C=C/c2ccc(O)c(CC=C(C)C)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 I24 compound treatment -0.045 -0.0233 -0.05 -0.125 -0.114 -0.31 0.065 0.0851578576462297 0.175436483939379 -0.112 -0.3074 3554553 ACon1_001140 COC(=O)[C@]1(C)CC[C@H](O)[C@@]2(C)C1C[C@@H](OC(=O)C)C3=C2[C@H](O)C[C@](C)(C=C)[C@@H]3O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 J01 compound treatment 0.094 0.116 0.27 0.13 0.141 0.39 0.214 0.23415785764623 0.482396250536147 0.6586 0.9754 3557527 ACon1_001141 OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)C[C@H](Oc3c2)c4ccc(O)c(O)c4)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 J02 compound treatment 0.115 0.137 0.32 0.043 0.0535 0.15 -0.138 -0.11784214235377 -0.242770446390446 0.1304 0.304 3558547 ACon1_001142 COc1ccc(cc1OC)[C@@H]2OC[C@@H]3[C@H](OC[C@H]23)c4ccc(O)c(OC)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 J03 compound treatment -0.083 -0.0613 -0.14 0.0 0.0105 0.03 0.036 0.0561578576462297 0.115692636749404 2.0E-4 0.0011 3554707 ACon1_001143 COC(=O)c1cc(O)cc(OC)c1Oc2c(Cl)c(C)c(Cl)c(O)c2C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 J04 compound treatment 0.143 0.165 0.39 0.048 0.0585 0.16 0.167 0.18715785764623 0.385570015435153 0.5391 0.9463 3559048 ACon1_001144 CC(C)(O)C(O)Cc1cc2ccc(=O)oc2cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 J05 mock treatment -0.118 -0.0963 -0.23 0.0 0.0105 0.03 0.12 0.14015785764623 0.288743780334159 0.0526 0.1428 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 J06 mock treatment 0.0 0.0217 0.05 0.273 0.284 0.78 0.042 0.0621578576462297 0.128053432719744 0.5532 0.6991 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 J07 compound treatment -1.043 -1.02 -2.4 -0.571 -0.56 -1.54 -1.038 -1.01784214235377 -2.09688984194139 -3.4869 -0.9846 3559004 ACon1_001145 Oc1cc(O)c(C(=O)CCCCCCCCc2ccccc2)c(O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 J08 compound treatment 0.286 0.308 0.72 0.05 0.0605 0.17 0.069 0.0891578576462297 0.183677014586272 0.6199 0.8104 3558537 ACon1_001146 C/C(=C\CC1C(=C)CCC2C(C)(CCCC12C)C(=O)O)/C=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 J09 compound treatment 0.042 0.0637 0.15 -0.182 -0.171 -0.47 -0.107 -0.0868421423537703 -0.178906333877024 -0.2888 -0.5494 3558931 ACon1_001147 OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2c(O)cc3O[C@@H](CC(=O)c3c2O)c4ccc(O)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 J10 compound treatment -0.136 -0.114 -0.27 -0.1 -0.0895 -0.25 0.0 0.0201578576462297 0.0415278609273661 -0.2732 -0.745 3557887 ACon1_001148 COc1cc(ccc1O)C2OCC3C(OCC23)c4ccc(OC5OC(CO)C(O)C(O)C5O)c(OC)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 J11 compound treatment 0.136 0.158 0.37 -0.19 -0.179 -0.49 0.031 0.0511578576462297 0.105391973440788 -0.0097 -0.0155 3557666 ACon1_001149 CC(=O)OCC(Cc1ccccc1)NC(=O)C(Cc2ccccc2)NC(=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 J12 compound treatment 0.292 0.314 0.74 0.095 0.106 0.29 0.455 0.47515785764623 0.978888222011456 1.1586 0.9198 3554146 ACon1_001150 CCC(C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@@H]12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 J13 compound treatment 0.529 0.551 1.3 0.13 0.141 0.39 -0.037 -0.0168421423537703 -0.0346970475563951 0.9508 0.7032 3559043 ACon1_001151 CC(C)(O)C1CCC(C)(O1)C2[C@H](O)C[C@@]3(C)C4CC=C5C(C[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)C5(C)C)[C@]4(C)C(=O)C[C@]23C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 J14 compound treatment -0.038 -0.0163 -0.04 0.478 0.489 1.34 0.0 0.0201578576462297 0.0415278609273661 0.7768 0.5782 3557343 ACon1_001152 CCC/C=C\CC(N)CC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 J15 compound treatment -0.167 -0.145 -0.34 0.091 0.102 0.28 -0.038 -0.0178421423537703 -0.0367571802181184 -0.0575 -0.1299 3559081 ACon1_001153 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc3ccc(C=C)cc3)[C@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 J16 compound treatment -0.4 -0.378 -0.89 -0.2 -0.189 -0.52 -0.333 -0.31284214235377 -0.644496315426484 -1.1865 -0.9758 3552097 ACon1_001154 C/C=C/C=C/C=C/C(=O)O[C@@H]1C=C2CO[C@@H](O)[C@]2(O)[C@@]3(C)CCCC(C)(C)[C@H]13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 J17 compound treatment -0.48 -0.458 -1.08 -0.4 -0.389 -1.07 0.258 0.27815785764623 0.573042087651971 -0.9095 -0.5602 3559133 ACon1_001155 OC1C(O)c2ccc(O)c(O)c2OC1c3ccc(O)c(O)c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 J18 compound treatment 0.227 0.249 0.58 0.174 0.185 0.51 -0.083 -0.0628421423537703 -0.129463149995666 0.5557 0.708 3558873 ACon1_001156 O[C@H]1[C@@H](Oc2cc(O)cc(O)c2C1=O)c3ccc(O)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 J19 compound treatment -0.038 -0.0163 -0.04 -0.087 -0.0765 -0.21 -0.111 -0.0908421423537703 -0.187146864523917 -0.2515 -0.8858 3554748 ACon1_001157 COC1=CC(=O)O[C@@H](/C=C/c2ccccc2)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 J20 compound treatment -0.375 -0.353 -0.83 -0.476 -0.465 -1.28 -0.345 -0.32484214235377 -0.669217907367164 -1.6047 -0.9634 3558844 ACon1_001158 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)[C@@H]2[C@@H]1O)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 J21 mock treatment 0.182 0.204 0.48 -0.182 -0.171 -0.47 0.032 0.0521578576462297 0.107452106102511 0.0666 0.0979 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 J22 mock treatment 0.0 0.0217 0.05 -0.1 -0.0895 -0.25 -0.187 -0.16684214235377 -0.343716946814886 -0.3109 -0.7306 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 J23 compound treatment 0.043 0.0647 0.15 -0.105 -0.0945 -0.26 -0.121 -0.10084214235377 -0.20774819114115 -0.182 -0.4978 3555129 ACon1_001159 COc1ccc(cc1)C2(O)C(O)C(=O)Nc3ccccc32 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 J24 compound treatment 0.28 0.302 0.71 0.333 0.344 0.94 -0.069 -0.0488421423537703 -0.10062129273154 0.8966 0.7565 3552652 ACon1_001160 C[C@@H]1C[C@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3O[C@H](COC(=O)C)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@]4(C)[C@H](CCC=C4C)[C@@]1(C)CC[C@](C)(O[C@@H]5O[C@H](C)[C@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@H](O)[C@H]5O)C=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 K01 compound treatment 0.138 0.16 0.38 0.167 0.178 0.49 0.24 0.26015785764623 0.535959699740952 0.8079 0.9898 3554770 ACon1_001161 COc1c(O)cc2C(Oc3cc4C(O)C(C)OC(=O)c4c(O)c3OC)C(C)OC(=O)c2c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 K02 compound treatment -0.733 -0.711 -1.67 -0.667 -0.656 -1.8 -0.611 -0.59084214235377 -1.21721319538555 -2.7103 -0.9873 3558741 ACon1_001162 C[C@@]1(CCC[C@]2(C)[C@@H](CCc3ccoc3)C(=C)CCC12)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 K03 compound treatment -0.08 -0.0583 -0.14 -0.091 -0.0805 -0.22 -0.229 -0.20884214235377 -0.430242518607264 -0.4553 -0.9055 3558575 ACon1_001163 C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@@]45CCC(C)(C)CC5C6=CCC7[C@@]8(C)CC[C@H](O[C@@H]9OC[C@H](O)[C@H](O)[C@H]9O[C@@H]%10O[C@@H](C)[C@H](O)[C@@H](O)[C@H]%10O)[C@@](C)(CO)C8CC[C@@]7(C)[C@]6(C)CC4)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 K04 compound treatment 0.04 0.0617 0.15 -0.043 -0.0325 -0.09 -0.059 -0.0388421423537703 -0.0800199661143071 -0.0139 -0.0741 3553892 ACon1_001164 CC1[C@@H]2CC[C@@]3(C)[C@H](O)C[C@H](O)C(=C)C3[C@H]2OC1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 K05 compound treatment 0.125 0.147 0.34 -0.136 -0.125 -0.34 0.143 0.16315785764623 0.336126831553794 0.1942 0.3279 3558807 ACon1_001165 C[C@H]1[C@@H]2CC/C(=C/C[C@H](O)/C(=C/[C@H]2OC1=O)/C)/C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 K06 compound treatment -0.167 -0.145 -0.34 0.045 0.0555 0.15 -0.154 -0.13384214235377 -0.275732568978018 -0.2685 -0.5774 3552732 ACon1_001166 C[C@@H]1N2[C@H]3N(C1=O)c4ccccc4[C@@]3(O)C[C@@H]5C(=O)N[C@]2(C)c6nc7ccccc7c(=O)n56 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 K07 mock treatment -0.231 -0.209 -0.49 -0.136 -0.125 -0.34 0.441 0.46115785764623 0.95004636474733 0.0652 0.058 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 K08 mock treatment 0.042 0.0637 0.15 -0.043 -0.0325 -0.09 0.333 0.35315785764623 0.727552037281216 0.455 0.6082 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 K09 compound treatment 0.0 0.0217 0.05 0.048 0.0585 0.16 -0.206 -0.18584214235377 -0.382859467387628 -0.0988 -0.236 3558702 ACon1_001167 CC(=CCC/C(=C/CC/C(=C/CC\C(=C\COC(=O)C)\COC(=O)C)/C)/C(=O)O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 K10 compound treatment -0.08 -0.0583 -0.14 -0.375 -0.364 -1.0 -0.226 -0.20584214235377 -0.424062120622094 -0.9023 -0.8231 3558881 ACon1_001168 COc1cc(ccc1O)[C@H]2Oc3c(cc(CCCO)cc3O)[C@@H]2CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 K11 compound treatment -0.061 -0.0393 -0.09 -0.091 -0.0805 -0.22 -0.065 -0.0448421423537703 -0.0923807620846468 -0.2344 -0.9126 3558728 ACon1_001169 OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(C(=O)CCc4ccc(O)cc4)c2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 K12 compound treatment -0.115 -0.0933 -0.22 0.0 0.0105 0.03 -0.065 -0.0448421423537703 -0.0923807620846468 -0.1634 -0.6808 3558883 ACon1_001170 COc1c(CCC(=O)O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc3occc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 K13 compound treatment -0.389 -0.367 -0.86 -0.16 -0.149 -0.41 -0.185 -0.16484214235377 -0.33959668149144 -0.9321 -0.9181 3558821 ACon1_001171 OCC1OC(OC2CC3C(C4OC(=O)C(=C)C4C(O)CC3=C)C2=C)C(O)C(OC(=O)/C=C/c5ccc(O)c(O)c5)C1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 K14 compound treatment 0.3 0.322 0.76 -0.276 -0.265 -0.73 0.026 0.0461578576462297 0.0950913101321712 0.0706 0.0669 3558928 ACon1_001172 CC(C)C1C(OC(=O)/C=C/c2ccccc2)C3OC1CC(C)(O)C(O)CCC3(C)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 K15 mock treatment 0.042 0.0637 0.15 -0.043 -0.0325 -0.09 -0.229 -0.20884214235377 -0.430242518607264 -0.2134 -0.4598 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 K16 mock treatment 0.0 0.0217 0.05 0.043 0.0535 0.15 -0.25 -0.22984214235377 -0.473505304503453 -0.159 -0.319 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 K17 compound treatment -0.16 -0.138 -0.33 -0.045 -0.0345 -0.09 0.333 0.35315785764623 0.727552037281216 0.1775 0.2211 3558508 ACon1_001173 CC(C)C(=O)O[C@@H]1[C@@H](OC(=O)C)[C@@H](OC(=O)C)C(C)(C)/C=C/C(C)C(=O)C2(O)C[C@@](C)(OC(=O)C)[C@H](OC(=O)C)C2[C@H]3OC(=O)CC[C@]31OC(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 K18 compound treatment -0.44 -0.418 -0.98 -0.318 -0.307 -0.84 -0.423 -0.40284214235377 -0.829908254981579 -1.5351 -0.9969 3558941 ACon1_001174 CC(C)CC(=O)c1c(O)cc(O)cc1OC2OC(COC(=O)c3cc(O)c(O)c(O)c3)C(O)C(O)C2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 K19 compound treatment -0.538 -0.516 -1.21 -0.348 -0.337 -0.93 -0.559 -0.53884214235377 -1.11008629697594 -1.8775 -0.994 3558693 ACon1_001175 COC(=O)/C/1=C/CC[C@@]2(C)O[C@@H]2[C@H]3OC(=O)C(=C)[C@@H]3[C@@H](OC(=O)C(C)(O)C(C)Cl)C1OC(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 K20 compound treatment 0.304 0.326 0.77 0.048 0.0585 0.16 0.027 0.0471578576462297 0.0971514427938945 0.5913 0.7496 3558988 ACon1_001176 CCCCCC(O)CC(O)CCc1ccc(O)c(OC)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 K21 compound treatment 0.333 0.355 0.83 0.087 0.0975 0.27 0.086 0.10615785764623 0.218699269835568 0.7627 0.8445 3559019 ACon1_001177 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@@H](O[C@@H]4[C@@H](O)[C@@H](O)CO[C@H]4O[C@H]5CC[C@@]6(C)C(CC[C@]7(C)C6CC=C8[C@@H]9CC(C)(C)CC[C@@]9(CC[C@]87C)C(=O)O)[C@]5(C)CO)[C@@H]3O)O[C@H](CO)[C@H]2O[C@@H]%10O[C@H](CO)[C@@H](O[C@@H]%11OC[C@@H](O)[C@H](O)[C@H]%11O)[C@H](O)[C@H]%10O)[C@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 K22 compound treatment -0.136 -0.114 -0.27 -0.083 -0.0725 -0.2 -0.294 -0.27384214235377 -0.564151141619277 -0.596 -0.9086 3559027 ACon1_001178 CC(=O)OC[C@]1(O)C[C@@]2(C[C@H]1CC[C@H]23)CC[C@@H]4[C@@](C)(CCC[C@@]34C)C=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 K23 mock treatment -0.087 -0.0653 -0.15 -0.045 -0.0345 -0.09 -0.211 -0.19084214235377 -0.393160130696245 -0.3704 -0.8562 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 K24 mock treatment -0.115 -0.0933 -0.22 -0.111 -0.1 -0.28 -0.205 -0.18484214235377 -0.380799334725905 -0.506 -0.9748 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 L01 compound treatment 0.25 0.272 0.64 0.375 0.386 1.06 0.138 0.15815785764623 0.325826168245178 1.1687 0.9135 3554154 ACon1_001179 CCC(C)c1cnc(Cc2ccccc2)c(=O)[nH]1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 L02 compound treatment -0.333 -0.311 -0.73 -0.333 -0.322 -0.89 -0.255 -0.23484214235377 -0.483805967812069 -1.2137 -0.9732 3557616 ACon1_001180 COc1cc(cc(OC)c1O)C2C(COC3OCC(O)C(O)C3O)C(CO)Cc4cc(OC)c(O)c(OC)c24 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 L03 compound treatment -0.042 -0.0203 -0.05 0.154 0.165 0.45 -0.15 -0.12984214235377 -0.267492038331125 0.079 0.1497 3554516 ACon1_001181 CO[C@H]1C(=O)Nc2ccc(/C=C/C3(C)CCC(C)(C)CO3)c(O)c2[C@]1(O)c4ccc(OC)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 L04 compound treatment -0.13 -0.108 -0.25 0.227 0.238 0.65 0.029 0.0491578576462297 0.101271708117341 0.2882 0.407 3559072 ACon1_001182 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]3[C@@H](C)[C@@H](OC(=O)/C=C/c4ccc(O)cc4)[C@@H](O)[C@@H]31 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 L05 compound treatment -0.318 -0.296 -0.7 -0.6 -0.589 -1.62 -0.235 -0.21484214235377 -0.442603314577603 -1.5931 -0.8763 3557828 ACon1_001183 Oc1ccc(CCCCC(=O)CCc2ccc(O)cc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 L06 compound treatment -0.68 -0.658 -1.55 -0.609 -0.598 -1.64 -0.541 -0.52084214235377 -1.07300390906493 -2.4631 -0.9849 2095398 ACon1_001184 CC(=CCCC1(C)Oc2ccc3c4cc(C)c(O)cc4[nH]c3c2C=C1)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 L07 mock treatment 0.12 0.142 0.33 0.318 0.329 0.9 -0.031 -0.0108421423537703 -0.0223362515860555 0.7007 0.728 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 L08 mock treatment 0.04 0.0617 0.15 -0.182 -0.171 -0.47 -0.111 -0.0908421423537703 -0.187146864523917 -0.2963 -0.562 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 L09 compound treatment 0.333 0.355 0.83 -0.067 -0.0565 -0.16 -0.123 -0.10284214235377 -0.211868456464597 0.2698 0.3085 3558935 ACon1_001185 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]3[C@@](C)(O)[C@H](C[C@@]31O)OC(=O)/C=C/c4ccc(OC)c(OC)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 L10 compound treatment 0.033 0.0547 0.13 0.167 0.178 0.49 0.158 0.17815785764623 0.367028821479643 0.5678 0.9101 3558649 ACon1_001186 CC1=CCC2C(C)(C)CCC[C@]2(C)[C@]31CC[C@](C)(CC(=O)O)O3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 L11 compound treatment 0.172 0.194 0.46 0.13 0.141 0.39 -0.161 -0.14084214235377 -0.290153497610081 0.3185 0.4796 3557542 ACon1_001187 Oc1ccc(cc1)C2CC(=O)c3c(O)cc(O)c(C4C(Oc5cc(O)cc(O)c5C4=O)c6ccc(O)c(O)c6)c3O2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 L12 compound treatment -0.312 -0.29 -0.68 -0.111 -0.1 -0.28 -0.147 -0.12684214235377 -0.261311640345955 -0.7046 -0.9014 3558613 ACon1_001188 OC[C@H]1O[C@@H](OCCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 L13 compound treatment -0.255 -0.233 -0.55 -0.24 -0.229 -0.63 -0.115 -0.0948421423537703 -0.195387395170811 -0.7937 -0.9246 3558939 ACon1_001189 CC(=O)[C@@H]1CC[C@@]2(CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 L14 compound treatment -0.481 -0.459 -1.08 -0.4 -0.389 -1.07 -0.194 -0.17384214235377 -0.358137875446949 -1.4485 -0.9271 3558993 ACon1_001190 CCCCC/C=C/C(=O)CCc1ccc(O)c(OC)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 L15 mock treatment 0.13 0.152 0.36 0.0 0.0105 0.03 0.067 0.0871578576462297 0.179556749262825 0.3264 0.815 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 L16 mock treatment -0.125 -0.103 -0.24 -0.136 -0.125 -0.34 7.971 7.99115785764623 3.94987516574472 1.9411 0.4886 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 L17 compound treatment -0.833 -0.811 -1.91 -0.625 -0.614 -1.69 -0.516 -0.49584214235377 -1.02150059252184 -2.6665 -0.9713 3559131 ACon1_001191 C[C@@]1(CCC[C@@]2(C)C3CCC4CC3(C[C@@]4(O)CO)CCC12)C(=O)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 L18 compound treatment -0.038 -0.0163 -0.04 -0.261 -0.25 -0.69 -0.29 -0.26984214235377 -0.555910610972384 -0.7405 -0.8362 3559237 ACon1_001192 O[C@H]1[C@@H](Oc2c([C@H]3[C@@H](Oc4cc(O)cc(O)c4C3=O)c5ccc(O)cc5)c(O)cc(O)c2C1=O)c6ccc(O)cc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 L19 compound treatment 0.0 0.0217 0.05 0.333 0.344 0.94 -0.065 -0.0448421423537703 -0.0923807620846468 0.5211 0.5486 3559639 ACon1_001193 CC(=O)/C=C(\O)/C=C/c1ccc(O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 L20 compound treatment -0.625 -0.603 -1.42 -0.615 -0.604 -1.66 -0.767 -0.74684214235377 -1.53859389061439 -2.6667 -0.998 3554658 ACon1_001194 COC(=O)C1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(=C1c3ccc(O)c(O)c3)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 L21 compound treatment -0.055 -0.0333 -0.08 0.0 0.0105 0.03 -0.036 -0.0158421423537703 -0.0326369148946718 -0.0474 -0.5281 3557983 ACon1_001195 CC1CCC2C1C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C2C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 L22 compound treatment -0.103 -0.0813 -0.19 0.083 0.0935 0.26 0.0 0.0201578576462297 0.0415278609273661 0.0619 0.1915 3554257 ACon1_001196 CCCCC[C@@H]1OC2=C([C@H](O)[C@]1(C)O)C(=O)N(OC)C2=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 L23 mock treatment 0.0 0.0217 0.05 -0.269 -0.258 -0.71 -0.094 -0.0738421423537703 -0.152124609274622 -0.4684 -0.6434 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 L24 mock treatment 0.132 0.154 0.36 -0.172 -0.161 -0.44 0.286 0.30615785764623 0.630725802180222 0.3167 0.3719 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 M01 compound treatment 0.159 0.181 0.42 -0.077 -0.0665 -0.18 -0.065 -0.0448421423537703 -0.0923807620846468 0.0866 0.1836 2110684 ACon1_001197 COC(=O)[C@]12C(=O)C(C)C(=O)[C@]2(C)C(=C[C@@H]3[C@]1(C)CC[C@@H]4C(C)(C)[C@H](CC[C@]43C=O)OC(=O)C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 M02 compound treatment 0.256 0.278 0.65 0.0 0.0105 0.03 -0.279 -0.25884214235377 -0.533249151693428 0.086 0.1019 3558775 ACon1_001198 C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C5C6CC(C)(C)CC[C@@]6(CC[C@]54C(=O)O)C(=O)O)C2(C)C)[C@H](O)[C@@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 M03 compound treatment -0.185 -0.163 -0.38 -0.269 -0.258 -0.71 0.161 0.18115785764623 0.373209219464813 -0.4164 -0.4681 3557303 ACon1_001199 COc1cc(O)cc2CC(C)OC(=O)c12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 M04 compound treatment 0.04 0.0617 0.15 -0.2 -0.189 -0.52 -0.405 -0.38484214235377 -0.79282586707056 -0.6746 -0.703 3558815 ACon1_001200 C[C@@H]1O[C@@H](O[C@@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C5[C@@H]6CC(C)(C)CC[C@@]6(CC[C@]54C)C(=O)O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@]2(C)CO)[C@H](O)[C@H](O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 M05 compound treatment -0.125 -0.103 -0.24 -0.2 -0.189 -0.52 -0.028 -0.0078421423537703 -0.0161558536008856 -0.4502 -0.7833 3553725 ACon1_001201 CC(CO)C(=O)O[C@H]1C/C(=C/CC/C(=C/[C@H]2OC(=O)C(CN3CCCC3C(=O)O)[C@@H]21)/CO)/C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 M06 compound treatment -0.286 -0.264 -0.62 -0.15 -0.139 -0.38 -0.206 -0.18584214235377 -0.382859467387628 -0.8013 -0.9716 3558829 ACon1_001202 CC1CCCC2=CC(OC2=O)C(C)(C)CCC1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 M07 compound treatment 0.238 0.26 0.61 0.368 0.379 1.04 -0.222 -0.20184214235377 -0.415821589975201 0.7131 0.5589 3558899 ACon1_001203 CC(C)C(=O)OCC1(CO1)c2ccc(C)cc2OC(=O)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 M08 compound treatment 0.0 0.0217 0.05 0.45 0.461 1.27 -0.467 -0.44684214235377 -0.920554092097403 0.2285 0.146 3558868 ACon1_001204 CC(=O)CCCCCCCc1[nH]c2ccccc2c(=O)c1O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 M09 mock treatment -0.522 -0.5 -1.18 -0.095 -0.0845 -0.23 -0.324 -0.30384214235377 -0.625955121470975 -1.1749 -0.8683 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 M10 mock treatment 0.227 0.249 0.58 -0.105 -0.0945 -0.26 0.0 0.0201578576462297 0.0415278609273661 0.2119 0.3304 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 M11 compound treatment -0.261 -0.239 -0.56 -0.522 -0.511 -1.41 -0.452 -0.43184214235377 -0.889652102171554 -1.6501 -0.9397 3558753 ACon1_001205 CC(=CCc1c(oc2c3C=CC(C)(C)Oc3cc(O)c2c1=O)c4ccc(O)cc4O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 M12 compound treatment 0.182 0.204 0.48 0.0 0.0105 0.03 -0.018 0.0021578576462297 0.00444547301634711 0.2959 0.6165 3558895 ACon1_001206 C[C@H]1O[C@@H](OC(C)(C)C2CCC(=CC2)C)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 M13 mock treatment -0.185 -0.163 -0.38 0.125 0.136 0.37 -0.107 -0.0868421423537703 -0.178906333877024 -0.1101 -0.1952 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 M14 mock treatment 3.611 3.63 3.86 0.318 0.329 0.9 -0.275 -0.25484214235377 -0.525008621046535 2.4455 0.6119 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 M15 compound treatment 0.042 0.0637 0.15 -0.045 -0.0345 -0.09 0.028 0.0481578576462297 0.0992115754556177 0.0891 0.4387 3558864 ACon1_001207 C/C(=C\CC[C@@](C)(O)C=C)/C(=O)O[C@@H]1[C@@H]2O[C@]2(C)[C@H]3[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)OC=C[C@@]13OC(=O)\C(=C\CC[C@](C)(O)C=C)\C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 M16 compound treatment -0.083 -0.0613 -0.14 -0.429 -0.418 -1.15 -0.513 -0.49284214235377 -1.01532019453667 -1.3334 -0.8654 3558691 ACon1_001208 COC(=O)/C/1=C/CC[C@@]2(C)O[C@@H]2[C@H]3OC(=O)C(=C)[C@@H]3[C@@H](OC(=O)C(=C)CO)C1OC(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 M17 compound treatment 0.083 0.105 0.25 -0.048 -0.0375 -0.1 0.12 0.14015785764623 0.288743780334159 0.2494 0.6344 3558897 ACon1_001209 CC(C)C(=O)OCC(O)(COC(=O)C(C)C)c1ccc(C)cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 M18 compound treatment -0.476 -0.454 -1.07 -0.083 -0.0725 -0.2 -0.406 -0.38584214235377 -0.794885999732283 -1.191 -0.8843 3558942 ACon1_001210 CC1=CCC(CC1)C(C)(C)O[C@@H]2O[C@H](COC(=O)c3cc(O)c(O)c(O)c3)[C@@H](O)[C@H](O)[C@H]2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 M19 compound treatment 0.182 0.204 0.48 0.118 0.129 0.35 -0.125 -0.10484214235377 -0.215988721788043 0.3558 0.562 3553659 ACon1_001211 CC(C)CCCC/C=C\CCCCCCCC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 M20 compound treatment -0.048 -0.0263 -0.06 0.211 0.222 0.61 -0.185 -0.16484214235377 -0.33959668149144 0.1196 0.1709 3558700 ACon1_001212 CC(=O)OC/C=C(\C)/CC/C=C(\C)/C(C/C=C(\CC/C=C(\C)/COC(=O)C)/C(=O)O)OC(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 M21 compound treatment 0.19 0.212 0.5 0.364 0.375 1.03 0.429 0.44915785764623 0.925324772806651 1.4159 0.9627 3614729 ACon1_001213 C[C@@H]1O[C@@H](O[C@@H]2[C@@H]3O[C@]3(CO)[C@@H]4[C@H]2C=CO[C@H]4O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H](OC(=O)/C=C/c6ccc(O)cc6)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 M22 compound treatment -0.125 -0.103 -0.24 0.1 0.111 0.3 0.133 0.15315785764623 0.315525504936562 0.2172 0.4335 3559009 ACon1_001214 CCCCCCCC/C=C\CCCCCCCc1cccc(O)c1C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 M23 compound treatment -0.391 -0.369 -0.87 0.136 0.147 0.4 -0.452 -0.43184214235377 -0.889652102171554 -0.7828 -0.5989 3558724 ACon1_001215 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)c(O)c3)[C@H](OC(=O)C)[C@@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H]2OC(=O)/C=C/c5ccc(O)cc5)[C@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 M24 compound treatment -0.143 -0.121 -0.29 0.043 0.0535 0.15 -0.291 -0.27084214235377 -0.557970743634107 -0.402 -0.6244 3558423 ACon1_001216 C[C@]1(CCC[C@@]2(C)C3CCC4CC3(CC4=C)CCC12)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 N01 compound treatment -1.411 -1.39 -3.27 -0.565 -0.554 -1.52 -0.607 -0.58684214235377 -1.20897266473866 -3.4646 -0.9109 1000005 ACon1_001217 CCCCCC(O)/C=C/C=C\CCCCCCCC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 N02 compound treatment -0.692 -0.67 -1.58 -0.348 -0.337 -0.93 -0.654 -0.63384214235377 -1.30579889983966 -2.1997 -0.9787 2119184 ACon1_001218 CC(=CCC/C(=C/Cc1cc2ccc(=O)oc2cc1O)/C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 N03 compound treatment 0.087 0.109 0.26 0.136 0.147 0.4 -0.103 -0.0828421423537703 -0.170665803230131 0.2815 0.5557 3553469 ACon1_001219 CC(C)(O)C1=CC23CC[C@H]4[C@@](C)(CCC[C@]4(C)C3C[C@@H]1OO2)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 N04 compound treatment -0.16 -0.138 -0.33 -0.318 -0.307 -0.84 -0.167 -0.14684214235377 -0.302514293580421 -0.8503 -0.8908 3614731 ACon1_001220 CC1=C[C@@H](O)[C@H]2C(C)(C)CCC[C@]2(C)[C@@]1(O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 N05 compound treatment -0.074 -0.0523 -0.12 -0.048 -0.0375 -0.1 -0.04 -0.0198421423537703 -0.0408774455415649 -0.1541 -0.9306 3558777 ACon1_001221 C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C5C6CC(C)(C)CC[C@@]6(CC[C@]54C(=O)O)C(=O)O)C2(C)C)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 N06 compound treatment 0.0 0.0217 0.05 -0.227 -0.216 -0.59 -0.407 -0.38684214235377 -0.796946132394007 -0.7741 -0.7774 3559649 ACon1_001222 Oc1ccc(/C=C/C(=O)c2c(O)cc(O)cc2O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 N07 compound treatment -0.048 -0.0263 -0.06 -0.095 -0.0845 -0.23 -0.074 -0.0538421423537703 -0.110921956040156 -0.2338 -0.8837 3553701 ACon1_001223 CC(CCC=C(C)C)C1CC(O)C(C)(O)C=C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 N08 compound treatment -0.087 -0.0653 -0.15 0.333 0.344 0.94 0.148 0.16815785764623 0.346427494862411 0.6563 0.6452 3557653 ACon1_001224 OC[C@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)c4ccc(O)cc4)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 N09 mock treatment -0.12 -0.0983 -0.23 -0.227 -0.216 -0.59 -0.033 -0.0128421423537703 -0.026456516909502 -0.4922 -0.7707 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 N10 mock treatment -0.227 -0.205 -0.48 0.182 0.193 0.53 0.097 0.11715785764623 0.241360729114524 0.1659 0.2195 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 N11 compound treatment 0.087 0.109 0.26 0.5 0.511 1.4 0.118 0.13815785764623 0.284623515010712 1.1218 0.7715 3559029 ACon1_001225 CC(C)(O)CCC(=O)[C@](C)(O)C1[C@H](O)C[C@@]2(C)C3CC=C4C(C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 N12 compound treatment 0.385 0.407 0.96 0.5 0.511 1.4 0.81 0.83015785764623 1.71023531692322 2.3497 0.975 1077975 ACon1_001226 COc1cc(CCC(=O)O)cc(OC)c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 N13 mock treatment 0.156 0.178 0.42 -0.083 -0.0725 -0.2 0.038 0.0581578576462297 0.11981290207285 0.1955 0.4089 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 N14 mock treatment 0.192 0.214 0.5 0.0 0.0105 0.03 -0.111 -0.0908421423537703 -0.187146864523917 0.1989 0.3702 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 N15 compound treatment -0.043 -0.0213 -0.05 -0.048 -0.0375 -0.1 -0.379 -0.35884214235377 -0.739262417865755 -0.5152 -0.6887 2060475 ACon1_001227 COc1cc(OC)c2C(=O)CC(Oc2c1)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 N16 compound treatment -0.346 -0.324 -0.76 -0.333 -0.322 -0.89 -0.231 -0.21084214235377 -0.43436278393071 -1.2028 -0.9643 3558625 ACon1_001228 COc1c(O)cc(cc1O)c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 N17 compound treatment -0.28 -0.258 -0.61 -0.103 -0.0925 -0.25 -0.042 -0.0218421423537703 -0.0449977108650115 -0.5235 -0.7929 3559125 ACon1_001229 COc1ccc(cc1OC)C2OCC3[C@@H](OCC23)c4ccc(OC)c(OC)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 N18 compound treatment 0.0 0.0217 0.05 0.321 0.332 0.91 -0.077 -0.0568421423537703 -0.117102354025326 0.4878 0.5302 3559207 ACon1_001230 CC1(C)C(O)CCC2(C)C3CCC4CC3(CCC12)C=C4CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 N19 compound treatment -0.286 -0.264 -0.62 -0.238 -0.227 -0.62 -0.357 -0.33684214235377 -0.693939499307843 -1.1205 -0.9987 3559663 ACon1_001231 CC(=CCc1c(O)cc(O)c(C(=O)/C=C/c2ccc(O)cc2)c1O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 N20 compound treatment -0.318 -0.296 -0.7 0.053 0.0635 0.17 -0.25 -0.22984214235377 -0.473505304503453 -0.5751 -0.6682 3559567 ACon1_001232 COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H](CCc3ccoc3)C(=CC[C@@H]12)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 N21 compound treatment -0.04 -0.0183 -0.04 -0.435 -0.424 -1.17 -0.167 -0.14684214235377 -0.302514293580421 -0.8729 -0.724 3558313 ACon1_001233 COc1cc(/C=C/C(=O)NCCc2ccc(O)cc2)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 N22 compound treatment 0.048 0.0697 0.16 0.048 0.0585 0.16 -0.029 -0.0088421423537703 -0.0182159862626089 0.177 0.7682 3554671 ACon1_001234 COC(=O)C1=C2C(Oc3cc(CO)cc(O)c3C2=O)C(O)C=C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 N23 compound treatment 0.174 0.196 0.46 0.3 0.311 0.85 -0.079 -0.0588421423537703 -0.121222619348773 0.6884 0.7046 3558632 ACon1_001235 C/C=C(\C)/C(=O)OC(C)(C)C1Cc2cc3ccc(=O)oc3cc2O1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 N24 compound treatment -0.027 -0.00535 -0.01 0.158 0.169 0.46 0.128 0.14815785764623 0.305224841627945 0.4363 0.7865 3559148 ACon1_001236 OCC1OC(Oc2c(oc3cc(O)cc(O)c3c2=O)c4ccc(O)c(O)c4)C(O[C@H]5OC[C@](O)(CO)[C@H]5O)C(O)C1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 O01 compound treatment -1.222 -1.2 -2.82 -0.333 -0.322 -0.89 -0.286 -0.26584214235377 -0.54767008032549 -2.458 -0.8167 3559908 ACon1_001237 CC1(CO)Oc2cc(O)c3c(=O)c(coc3c2C=C1)c4ccc(O)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 O02 compound treatment 0.074 0.0957 0.23 0.034 0.0445 0.12 0.056 0.0761578576462297 0.156895289983869 0.2912 0.9693 3558779 ACon1_001238 C[C@H](C[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C)C(C)(C)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 O03 compound treatment 0.042 0.0637 0.15 -0.13 -0.119 -0.33 0.122 0.14215785764623 0.292864045657606 0.066 0.1421 3553208 ACon1_001239 CC(=O)c1cc(C)c(O)c(COC2OC(CO)C(O)C(O)C2O)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 O04 compound treatment 0.08 0.102 0.24 -0.08 -0.0695 -0.19 0.31 0.33015785764623 0.680168986061581 0.4206 0.5639 3558817 ACon1_001240 C[C@@H]1O[C@@H](O[C@@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C5[C@@H]6CC(C)(C)CC[C@@]6(CC[C@]54C)C(=O)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@]2(C)CO)[C@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 O05 compound treatment -0.375 -0.353 -0.83 -0.409 -0.398 -1.09 -0.12 -0.0998421423537703 -0.205688058479427 -1.2308 -0.8855 3558838 ACon1_001241 COc1cc(CCC(O)CC(=O)CCc2ccccc2)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 O06 compound treatment -0.636 -0.614 -1.45 -0.409 -0.398 -1.09 -0.32 -0.29984214235377 -0.617714590824082 -1.8232 -0.9518 3558830 ACon1_001242 CC(=O)OC1/C=C(/CCC=C(C)C(=O)C=CC1(C)C)\C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 O07 compound treatment -0.143 -0.121 -0.29 -0.048 -0.0375 -0.1 -0.133 -0.11284214235377 -0.232469783081829 -0.3584 -0.9377 3554193 ACon1_001243 CCC[C@H]1C[C@H]2OC(=O)c3c(O)c(OC)c(OC)cc3[C@H]2O1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 O08 compound treatment 0.0 0.0217 0.05 -0.214 -0.203 -0.56 0.03 0.0501578576462297 0.103331840779064 -0.2337 -0.4094 3558870 ACon1_001244 CC(=O)CCCCCCCc1cc(=O)c2ccccc2[nH]1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 O09 compound treatment -0.04 -0.0183 -0.04 -0.116 -0.105 -0.29 -0.067 -0.0468421423537703 -0.0965010274080934 -0.2479 -0.8038 3614735 ACon1_001245 OC[C@H]1O[C@@H](Oc2ccc(/C=C/c3cc(O)cc(O)c3)cc2O)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 O10 compound treatment -0.136 -0.114 -0.27 0.087 0.0975 0.27 0.0 0.0201578576462297 0.0415278609273661 0.0234 0.0613 3558880 ACon1_001246 CC1OC(OC2C(O)C(O)C(OC2Oc3cc(O)c4c(=O)cc(oc4c3)c5ccc(O)c(O)c5)C(=O)O)C(O)C(O)C1OC(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 O11 mock treatment -0.125 -0.103 -0.24 0.0 0.0105 0.03 -0.057 -0.0368421423537703 -0.0758997007908606 -0.1675 -0.6533 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 O12 mock treatment 0.077 0.0987 0.23 0.143 0.154 0.42 0.27 0.29015785764623 0.59776367959265 0.7227 0.9415 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 O13 compound treatment 0.02 0.0417 0.1 0.0 0.0105 0.03 -0.143 -0.12284214235377 -0.253071109699062 -0.0728 -0.2668 3558794 ACon1_001247 CCCCCCCCCCCC(O)CC(=O)OCC(O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 O14 compound treatment 0.185 0.207 0.49 0.115 0.126 0.34 0.211 0.23115785764623 0.476215852550977 0.7548 0.9893 3555946 ACon1_001248 OC1CCC(O)(C(=O)O)C1(O)C(=O)OCc2cc(O)ccc2OC3OC(COC(=O)c4ccccc4)C(O)C(O)C3O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 O15 compound treatment 0.0 0.0217 0.05 -0.208 -0.197 -0.54 -0.41 -0.38984214235377 -0.803126530379176 -0.7475 -0.7702 3558871 ACon1_001249 CC(=O)c1c(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 O16 compound treatment -0.114 -0.0923 -0.22 -0.245 -0.234 -0.64 -0.407 -0.38684214235377 -0.796946132394007 -0.9575 -0.914 3558697 ACon1_001250 COC(=O)/C/1=C/CC[C@@]2(C)O[C@@H]2[C@H]3OC(=O)C(=C)[C@@H]3[C@@H](OC(=O)/C(=C/C)/C)C1OC(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 O17 compound treatment -0.208 -0.186 -0.44 -0.167 -0.156 -0.43 0.143 0.16315785764623 0.336126831553794 -0.3072 -0.4389 3558900 ACon1_001251 CCC(C)C(=O)OCC1(CO1)c2ccc(C)cc2OC(=O)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 O18 compound treatment -0.565 -0.543 -1.28 -0.318 -0.307 -0.84 -0.037 -0.0168421423537703 -0.0346970475563951 -1.2458 -0.8129 3557674 ACon1_001252 OC1COC(Oc2c(oc3cc(O)cc(O)c3c2=O)c4ccc(O)c(O)c4)C(O)C1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 O19 compound treatment 0.194 0.216 0.51 0.043 0.0535 0.15 0.143 0.16315785764623 0.336126831553794 0.5719 0.9134 3558944 ACon1_001253 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@@H](O[C@@H]6O[C@@H]([C@@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)C(=O)O)C(C)(C)C5CC[C@]43C)[C@@H]2C1)C(=O)O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 O20 compound treatment -0.12 -0.0983 -0.23 0.043 0.0535 0.15 0.133 0.15315785764623 0.315525504936562 0.1335 0.3195 3559017 ACon1_001254 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1)C(=O)O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 O21 compound treatment 0.6 0.622 1.46 0.375 0.386 1.06 0.278 0.29815785764623 0.614244740886436 1.8106 0.9492 3555821 ACon1_001255 OC(=O)C(CCCCCCOC(=O)C(=O)OCCCCCCC(C(=O)O)C(=C)C(=O)O)C(=C)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 O22 compound treatment 0.522 0.544 1.28 0.208 0.219 0.6 0.171 0.19115785764623 0.393810546082046 1.3125 0.8948 3559011 ACon1_001256 CCCCCCCCCC/C=C\CCCCCCCc1cccc(O)c1C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 O23 compound treatment 0.083 0.105 0.25 0.25 0.261 0.72 0.189 0.20915785764623 0.430892933993065 0.8042 0.9233 3558726 ACon1_001257 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c3c(O)cc(O)c4c(=O)cc(oc34)c5ccc(O)cc5)[C@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 O24 compound treatment 0.0 0.0217 0.05 -0.043 -0.0325 -0.09 -0.111 -0.0908421423537703 -0.187146864523917 -0.1301 -0.6096 3557891 ACon1_001258 OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)CC(Oc3c2)c4ccc(O)cc4)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 P01 compound treatment -0.793 -0.771 -1.81 -0.583 -0.572 -1.57 -0.111 -0.0908421423537703 -0.187146864523917 -2.0638 -0.8568 1104287 ACon1_001259 CCCCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 P02 compound treatment -0.021 6.54E-4 0.0 -0.182 -0.171 -0.47 -0.118 -0.0978421423537703 -0.20156779315598 -0.3875 -0.7562 3559023 ACon1_001260 CC(=C)C(=O)OC1CC(CO)CCC/C(=C/C2OC(=O)C(=C)C21)/CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 P03 compound treatment -0.28 -0.258 -0.61 -0.16 -0.149 -0.41 -0.107 -0.0868421423537703 -0.178906333877024 -0.6913 -0.9156 3558101 ACon1_001261 COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)cc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 P04 compound treatment -0.083 -0.0613 -0.14 -0.091 -0.0805 -0.22 -0.182 -0.16184214235377 -0.33341628350627 -0.4035 -0.9487 3554885 ACon1_001262 COc1cc(ccc1O)C2Oc3c(C2CO)c(ccc3O)[C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 P05 compound treatment 0.346 0.368 0.86 -0.12 -0.109 -0.3 -0.167 -0.14684214235377 -0.302514293580421 0.151 0.1566 1034727 ACon1_001263 COc1ccc(cc1)c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 P06 compound treatment -0.323 -0.301 -0.71 -0.28 -0.269 -0.74 0.029 0.0491578576462297 0.101271708117341 -0.7783 -0.7556 3559423 ACon1_001264 OCC(Cc1ccc2OCOc2c1)C(CO)Cc3ccc4OCOc4c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 P07 compound treatment -0.083 -0.0613 -0.14 -0.04 -0.0295 -0.08 0.094 0.11415785764623 0.235180331129354 0.0057 0.0199 1096015 ACon1_001265 CC12CC(O)CC(C)(C)C2=CC(=O)O1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 P08 compound treatment 0.0 0.0217 0.05 0.0 0.0105 0.03 -0.212 -0.19184214235377 -0.395220263357968 -0.182 -0.4556 1115322 ACon1_001266 COc1ccn(C)c(=O)c1C#N 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 P09 compound treatment -0.074 -0.0523 -0.12 -0.16 -0.149 -0.41 0.387 0.40715785764623 0.838799201014273 0.1761 0.1869 3558968 ACon1_001267 O[C@@H]1Cc2c(O)cc3O[C@]4(Oc5cc(O)cc(O)c5[C@H]([C@H]4O)c3c2O[C@@H]1c6ccc(O)c(O)c6)c7ccc(O)cc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 P10 compound treatment 0.069 0.0907 0.21 0.08 0.0905 0.25 0.088 0.10815785764623 0.222819535159014 0.3954 0.9978 288 ACon1_001268 C[C@@H]1Cc2c(Cl)cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 P11 mock treatment -0.029 -0.00735 -0.02 -0.083 -0.0725 -0.2 -0.222 -0.20184214235377 -0.415821589975201 -0.365 -0.7912 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 P12 mock treatment 0.031 0.0527 0.12 0.071 0.0815 0.22 -0.187 -0.16684214235377 -0.343716946814886 0.0024 0.0057 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 P13 compound treatment 0.294 0.316 0.74 0.167 0.178 0.49 0.214 0.23415785764623 0.482396250536147 0.9889 0.9781 3558980 ACon1_001269 C/C(=C\C(=O)O)/CCC1C(=C)CCC2C(C)(CO)CCCC12C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 P14 compound treatment -0.04 -0.0183 -0.04 0.0 0.0105 0.03 0.774 0.79415785764623 1.63607054110118 0.9364 0.5721 3558996 ACon1_001270 CCCCCCCCC[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 P15 compound treatment -0.167 -0.145 -0.34 -0.074 -0.0635 -0.17 -0.113 -0.0928421423537703 -0.191267129847364 -0.4085 -0.9526 3555936 ACon1_001271 Oc1ccc(/C=C/c2cc3O[C@H]([C@@H](c3c(O)c2)c4cc5O[C@@H]([C@H](c5c(O)c4)c6cc(O)cc(O)c6)c7ccc(O)c(O)c7)c8ccc(O)cc8)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 P16 compound treatment 0.0 0.0217 0.05 0.208 0.219 0.6 -0.034 -0.0138421423537703 -0.0285166495712253 0.3596 0.5961 3559197 ACon1_001272 CO/C(=C\1/OC(=O)C=C1OC)/[C@@H]2O[C@H]2c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 P17 compound treatment 0.042 0.0637 0.15 -0.087 -0.0765 -0.21 0.2 0.22015785764623 0.453554393272021 0.227 0.4351 3559114 ACon1_001273 COc1ccc(cc1OC)[C@H]2OC[C@@H]3[C@H](OC[C@H]23)c4ccc5OCOc5c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 P18 compound treatment 0.4 0.422 0.99 0.182 0.193 0.53 0.135 0.15515785764623 0.319645770260008 1.0627 0.9092 1025510 ACon1_001274 COc1ccc(cc1OC)C2OCC3(O)C(OCC23)c4ccc(OC)c(OC)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 P19 compound treatment -0.08 -0.0583 -0.14 0.136 0.147 0.4 -0.083 -0.0628421423537703 -0.129463149995666 0.0785 0.1765 2141039 ACon1_001275 CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C6=CC(=O)OC6)O[C@H](C)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 P20 compound treatment 0.296 0.318 0.75 0.385 0.396 1.09 -0.135 -0.11484214235377 -0.236590048405276 0.9223 0.6883 3552212 ACon1_001276 C[C@@H]([C@@H]1CC[C@@](C)(O1)C=C)C(=O)CC=C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 P21 compound treatment 0.107 0.129 0.3 0.423 0.434 1.19 0.0 0.0201578576462297 0.0415278609273661 0.8865 0.7208 3552101 ACon1_001277 C/C=C/C=C/C=C/C(=O)O[C@@H]1C=C2COC(=O)[C@]2(O)[C@@]3(C)CCCC(C)(C)[C@H]13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 P22 compound treatment 0.25 0.272 0.64 0.182 0.193 0.53 -0.053 -0.0328421423537703 -0.0676591701439675 0.6354 0.7633 3558924 ACon1_001278 CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)C(CCC4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)C5CC[C@]43C)C12)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 P23 compound treatment -0.071 -0.0493 -0.12 -0.16 -0.149 -0.41 -0.242 -0.22184214235377 -0.457024243209666 -0.568 -0.9083 3557752 ACon1_001279 OCC1OC(Oc2cc(O)c3C(=O)C(O)C(Oc3c2)c4ccc(O)cc4)C(O)C(O)C1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2293 P24 compound treatment -0.529 -0.507 -1.19 -0.37 -0.359 -0.99 -0.5 -0.47984214235377 -0.988538469934271 -1.83 -0.9958 1102176 ACon1_001280 COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1C=CC3(O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 A01 compound treatment -0.258 -0.236 -0.56 0.08 0.0905 0.25 0.036 0.0561578576462297 0.115692636749404 -0.1106 -0.1783 3555976 ACon1_001281 ON1CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 A02 compound treatment 0.231 0.253 0.59 0.08 0.0905 0.25 -0.236 -0.21584214235377 -0.444663447239327 0.2301 0.2939 3557285 ACon1_001282 COC(=O)[C@]12Oc3cc(C)c(c(O)c3C(=O)C2=C(O)CC[C@@H]1O)c4ccc(O)c5C(=O)C6=C(O)C[C@H](C)[C@H](OC(=O)C)[C@@]6(Oc45)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 A03 compound treatment -0.042 -0.0203 -0.05 0.048 0.0585 0.16 0.088 0.10815785764623 0.222819535159014 0.1939 0.695 3554124 ACon1_001283 CCC(C)[C@@H]1N(C)C(=O)[C@H](OC(=O)[C@H](C(C)CC)N(C)C(=O)[C@H](OC(=O)[C@H](C(C)CC)N(C)C(=O)[C@H](OC1=O)C(C)C)C(C)C)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 A04 compound treatment 0.037 0.0587 0.14 -0.1 -0.0895 -0.25 -0.171 -0.15084214235377 -0.310754824227314 -0.2417 -0.576 3558541 ACon1_001284 OC[C@H]1O[C@@H](O[C@@H]2OC=C3C(=O)OCC=C3[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 A05 compound treatment -0.192 -0.17 -0.4 -0.211 -0.2 -0.55 -0.032 -0.0118421423537703 -0.0243963842477787 -0.5635 -0.8267 3559091 ACon1_001285 OC1[C@H](OC(=O)c2cc(O)c(O)c(O)c2)OC3COC(=O)c4cc(O)c(O)c(O)c4-c5c(O)c(O)c(O)cc5C(=O)O[C@@H]1[C@@H]3OC(=O)c6cc(O)c(O)c(O)c6c7c(O)c(O)c(O)cc7C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 A06 compound treatment -0.048 -0.0263 -0.06 -0.259 -0.248 -0.68 -0.364 -0.34384214235377 -0.708360427939906 -0.8389 -0.851 3559109 ACon1_001286 COc1c(O)c(O)cc2ccc3cccc(O)c3c12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 A07 compound treatment 0.043 0.0647 0.15 0.15 0.161 0.44 -0.115 -0.0948421423537703 -0.195387395170811 0.2297 0.4541 3557604 ACon1_001287 COc1cc(O[C@@H]2O[C@H](COC3OCC(O)C(O)C3O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 A08 compound treatment 0.0 0.0217 0.05 -0.05 -0.0395 -0.11 -0.08 -0.0598421423537703 -0.123282752010496 -0.1044 -0.6071 3559066 ACon1_001288 OC[C@H]1O[C@@H](Oc2ccc(COC(=O)CC(O)(CC(=O)OCc3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)C(=O)OCc5ccc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)cc5)cc2)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 A09 compound treatment 0.087 0.109 0.26 0.207 0.218 0.6 0.172 0.19215785764623 0.395870678743769 0.7212 0.9476 3559055 ACon1_001289 C[C@@H]1O[C@@H](O[C@@H]2C=C(CO)[C@@H]3[C@H]2C=CO[C@H]3O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]1OC(=O)/C=C/c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 A10 compound treatment -0.182 -0.16 -0.38 -0.15 -0.139 -0.38 -0.032 -0.0118421423537703 -0.0243963842477787 -0.4531 -0.8418 3559247 ACon1_001290 COc1c(C)c(O)c(C)c(O)c1C(=O)CCc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 A11 compound treatment 0.0 0.0217 0.05 -0.045 -0.0345 -0.09 0.345 0.36515785764623 0.752273629221896 0.4091 0.5383 3552701 ACon1_001291 C[C@@H]1CC[C@]2(C)[C@@]3(C)CC[C@@]2(OC3=O)[C@]41C[C@@H](OC4=O)c5ccoc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 A12 compound treatment 0.15 0.172 0.4 0.154 0.165 0.45 0.297 0.31715785764623 0.653387261459178 0.8714 0.9777 3559273 ACon1_001292 COC(=O)[C@H](OC(=O)C)[C@H]1C(C)(C)C(=O)C[C@@H]2O[C@@]34CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H](C3=C)[C@]12C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 A13 mock treatment 0.493 0.515 1.21 0.167 0.178 0.49 0.0 0.0201578576462297 0.0415278609273661 1.0046 0.7693 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 A14 mock treatment 0.208 0.23 0.54 0.318 0.329 0.9 -0.155 -0.13484214235377 -0.277792701639741 0.6727 0.6183 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 A15 compound treatment 0.208 0.23 0.54 -0.095 -0.0845 -0.23 -0.067 -0.0468421423537703 -0.0965010274080934 0.1222 0.2051 2097145 ACon1_001293 COc1c(ccc2Oc3c(O)cc(C)cc3COC(=O)c12)C(CC(C)C)OC(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 A16 compound treatment 0.077 0.0987 0.23 -0.048 -0.0375 -0.1 -0.152 -0.13184214235377 -0.271612303654572 -0.0822 -0.2212 3559137 ACon1_001294 O=C(CCc1ccccc1)/C=C/CCc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 A17 compound treatment 0.0 0.0217 0.05 -0.143 -0.132 -0.36 -0.034 -0.0138421423537703 -0.0285166495712253 -0.1972 -0.5349 3552685 ACon1_001295 C[C@@H]1CC(=O)C2=C(C1)C[C@@H](O)[C@]3(O)[C@@H](O)c4c(O)cccc4C(=O)C23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 A18 compound treatment 0.227 0.249 0.58 0.053 0.0635 0.17 -0.158 -0.13784214235377 -0.283973099624911 0.2746 0.4078 3559173 ACon1_001296 COc1cc(OC)c(cc1OC)C(O)C(C)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 A19 compound treatment 0.381 0.403 0.95 0.3 0.311 0.85 -0.034 -0.0138421423537703 -0.0285166495712253 1.0231 0.8023 3189183 ACon1_001297 CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]2[C@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](NC(=N)N)[C@H](O)[C@H]3NC(=N)N)O[C@@H](C)[C@]2(O)C=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 A20 compound treatment -0.083 -0.0613 -0.14 0.048 0.0585 0.16 0.138 0.15815785764623 0.325826168245178 0.1977 0.5056 3559107 ACon1_001298 CC1(C)[C@H](O)[C@H](O)C[C@]2(C)[C@H]3CCC(C)(C=C3CCC12)C(=O)CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 A21 compound treatment -0.81 -0.788 -1.85 -0.462 -0.451 -1.24 0.267 0.28715785764623 0.59158328160748 -1.4454 -0.6262 3557672 ACon1_001299 OC[C@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)c4cc(O)c(O)c(O)c4)[C@H](O)[C@@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 A22 compound treatment -0.045 -0.0233 -0.05 -0.048 -0.0375 -0.1 -0.094 -0.0738421423537703 -0.152124609274622 -0.179 -0.9335 3559201 ACon1_001300 COc1cc(cc(OC)c1OC)C2OCC3C(OCC23)c4cc(OC)c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(OC)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 A23 compound treatment 0.045 0.0667 0.16 0.091 0.102 0.28 0.0 0.0201578576462297 0.0415278609273661 0.2756 0.8539 2089505 ACon1_001301 Cc1cc(O)cc2oc(=O)c3c(O)cc(O)cc3c12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 A24 compound treatment 0.088 0.11 0.26 0.043 0.0535 0.15 0.222 0.24215785764623 0.498877311829933 0.5219 0.8989 3557367 ACon1_001302 CC(=O)O[C@@H]1C[C@@]2(C)[C@]3(CO3)[C@@H]1O[C@@H]4C=C(C)C(O)C[C@@]42C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 B01 compound treatment 0.226 0.248 0.58 -0.062 -0.0515 -0.14 -0.111 -0.0908421423537703 -0.187146864523917 0.1467 0.2336 3553926 ACon1_001303 CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@@]1(O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 B02 compound treatment -0.038 -0.0163 -0.04 0.136 0.147 0.4 0.036 0.0561578576462297 0.115692636749404 0.2771 0.6586 3614774 ACon1_001304 CCCC(O)c1c(O)cccc1C(=O)CC(O)CC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 B03 compound treatment -0.087 -0.0653 -0.15 -0.167 -0.156 -0.43 -0.233 -0.21284214235377 -0.438483049254157 -0.5901 -0.9322 3553162 ACon1_001305 C[C@H]1OC(=O)c2c(O)c(C(=O)O)c(O)c(C)c2[C@@H]1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 B04 compound treatment -0.3 -0.278 -0.65 -0.381 -0.37 -1.02 -0.259 -0.23884214235377 -0.492046498458962 -1.2498 -0.9566 3614776 ACon1_001306 COc1ccc(/C=C/c2cc(OC)cc3OC(C)(C)CCc23)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 B05 compound treatment 0.037 0.0587 0.14 -0.075 -0.0645 -0.18 0.25 0.27015785764623 0.556561026358185 0.2987 0.4978 3614779 ACon1_001307 C/C=C(/C)\C(=O)O[C@H]1[C@H](OC(=O)/C(=C\C)/C)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C(O)C(OC7OC(C)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7O)C6O)C(=O)O)C(C)(C)C5CC[C@]43C)[C@@H]2CC1(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 B06 compound treatment 0.045 0.0667 0.16 -0.091 -0.0805 -0.22 0.0 0.0201578576462297 0.0415278609273661 -0.0131 -0.0479 1032451 ACon1_001308 CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 B07 compound treatment -0.227 -0.205 -0.48 -0.19 -0.179 -0.49 -0.207 -0.18684214235377 -0.384919600049352 -0.7858 -0.9943 3614784 ACon1_001309 CC(C)C1=C(O)C(=O)C2=C([C@@H](CC3C(C)(C)CCC[C@@]32CO)OC(=O)C)C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 B08 compound treatment 0.095 0.117 0.27 0.05 0.0605 0.17 0.185 0.20515785764623 0.422652403346172 0.4985 0.9394 3614787 ACon1_001310 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]([C@H](C)OC(=O)C)[C@@H]1CC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 B09 compound treatment 0.136 0.158 0.37 0.19 0.201 0.55 -0.258 -0.23784214235377 -0.489986365797239 0.2494 0.3021 3614791 ACon1_001311 CCC(C)CCC(O)C1=C(C)C(O)OC1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 B10 compound treatment 0.333 0.355 0.83 -0.091 -0.0805 -0.22 0.081 0.10115785764623 0.208398606526951 0.4744 0.5343 3554503 ACon1_001312 CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CCC4C3CC[C@]5(C)[C@@H](CC[C@]45O)C6=CC(=O)OC6)C2)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 B11 compound treatment 0.19 0.212 0.5 0.3 0.311 0.85 0.122 0.14215785764623 0.292864045657606 0.9492 0.9212 3614794 ACon1_001313 COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)NC(C)C(=O)O)c(O)c3)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c2)c(OC)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 B12 compound treatment 0.2 0.222 0.52 -0.053 -0.0425 -0.12 0.394 0.41415785764623 0.853220129646336 0.7263 0.7215 3614796 ACon1_001314 COc1c(C)c(OC/C=C(\C)/C(=O)OCC(O)C(O)C(O)C(O)CO)cc(CO)c1CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 B13 mock treatment -0.538 -0.516 -1.21 0.0 0.0105 0.03 -0.115 -0.0948421423537703 -0.195387395170811 -0.7974 -0.6479 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 B14 mock treatment 0.077 0.0987 0.23 0.045 0.0555 0.15 -0.071 -0.0508421423537703 -0.104741558054986 0.1616 0.5445 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 B15 compound treatment 0.174 0.196 0.46 0.143 0.154 0.42 -0.214 -0.19384214235377 -0.399340528681415 0.2788 0.3761 3614799 ACon1_001315 C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(CO)[C@@H](CCC4C3CC[C@]5(C)[C@H](CC[C@]45O)C6=CC(=O)OC6)C2)[C@H](O)[C@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 B16 compound treatment 0.0 0.0217 0.05 -0.045 -0.0345 -0.09 -0.226 -0.20584214235377 -0.424062120622094 -0.2701 -0.6174 3614803 ACon1_001316 CCN1C[C@]2(C)CC[C@H](OC)[C@]3([C@@H]4C[C@H]5[C@H](O)[C@@H]4[C@@](C[C@@H]5OC)(OC)C6[C@@H](O)C32)[C@@H]61 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 B17 compound treatment -0.407 -0.385 -0.91 -0.35 -0.339 -0.93 0.077 0.0971578576462297 0.200158075880058 -0.9463 -0.7191 3614807 ACon1_001317 COc1cc(c(OC)c2oc3cc(O)c(O)cc3c12)c4ccc(O)c(O)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 B18 compound treatment 0.25 0.272 0.64 0.15 0.161 0.44 0.0 0.0201578576462297 0.0415278609273661 0.6476 0.8328 3614809 ACon1_001318 COc1ccc2nccc(C(O)C3CC4CC[N+]3([O-])CC4C=C)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 B19 compound treatment 0.045 0.0667 0.16 -0.15 -0.139 -0.38 -0.16 -0.13984214235377 -0.288093364948358 -0.297 -0.5889 3614812 ACon1_001319 CC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(CCC6(CCC54C)C(=O)OC7OC(CO)C(O)C(O)C7O)C(=O)O)C2(C)CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 B20 compound treatment 0.0 0.0217 0.05 0.095 0.106 0.29 0.179 0.19915785764623 0.410291607375832 0.4337 0.8588 3614813 ACon1_001320 CCN1C[C@]2(COC)CC[C@H](O)[C@]3([C@@H]4C[C@H]5[C@H](OC)[C@@H]4[C@](O)(C[C@@H]5OC)[C@]6(O)CC32)[C@H]16 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 B21 compound treatment -1.091 -1.07 -2.52 -0.762 -0.751 -2.06 -0.781 -0.76084214235377 -1.56743574787851 -3.5495 -0.9826 3558920 ACon1_001321 Oc1cc(cc(O)c1O)C(=O)O[C@@H]2O[C@@H]3COC(=O)c4cc(O)c(O)c(O)c4-c5c(O)c(O)c(O)cc5C(=O)O[C@H]3[C@H](OC(=O)c6cc(O)c(O)c(O)c6)[C@H]2OC(=O)c7cc(O)c(O)c(O)c7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 B22 compound treatment 0.19 0.212 0.5 0.045 0.0555 0.15 0.083 0.10315785764623 0.212518871850398 0.4983 0.8859 1099690 ACon1_001322 COC(=O)C12CC3CC(C(C)O)C2N(C3)CCc4c1[nH]c5ccc(OC)cc45 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 B23 compound treatment 0.0 0.0217 0.05 0.143 0.154 0.42 0.122 0.14215785764623 0.292864045657606 0.4421 0.8566 3614819 ACon1_001323 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(=O)O)[C@@](C)(CO)C5CC[C@]43C)[C@@H]2C1)C(=O)O[C@@H]8OC[C@H](O[C@@H]9OC[C@H](O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 B24 compound treatment -0.154 -0.132 -0.31 0.2 0.211 0.58 0.049 0.0691578576462297 0.142474361351806 0.2365 0.3518 3614822 ACon1_001324 COc1cc2CCN(C)C3(Cc4ccc5OCOc5c4C3O)c2cc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 C01 compound treatment 0.229 0.251 0.59 0.364 0.375 1.03 0.031 0.0511578576462297 0.105391973440788 0.9955 0.836 3180147 ACon1_001325 CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]4NCCc5cc(O)c(OC)cc45 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 C02 compound treatment 0.0 0.0217 0.05 0.036 0.0465 0.13 -0.027 -0.0068421423537703 -0.0140957209391624 0.0951 0.6873 3558915 ACon1_001326 Oc1ccc(cc1)C2Oc3cc(O)cc(O)c3C(=O)C2C4C(Oc5cc(O)cc(O)c5C4=O)c6ccc(O)cc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 C03 compound treatment -0.217 -0.195 -0.46 -0.083 -0.0725 -0.2 -0.171 -0.15084214235377 -0.310754824227314 -0.5597 -0.9496 3559041 ACon1_001327 COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H]3O[C@]3(CO)[C@@H]4[C@H]2C=CO[C@H]4O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 C04 compound treatment -0.083 -0.0613 -0.14 -0.102 -0.0915 -0.25 -0.31 -0.28984214235377 -0.597113264206849 -0.5731 -0.8635 3559084 ACon1_001328 OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2c(O)cc(O)c(C(=O)c3ccc(O)cc3)c2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 C05 compound treatment 0.043 0.0647 0.15 -0.227 -0.216 -0.59 -0.185 -0.16484214235377 -0.33959668149144 -0.4516 -0.6438 3554661 ACon1_001329 COC(=O)C1(Cc2ccc(O)cc2)OC(=O)C(=C1c3ccc(O)cc3)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 C06 compound treatment 0.0 0.0217 0.05 0.333 0.344 0.94 -0.163 -0.14284214235377 -0.294273762933528 0.4045 0.4086 3558716 ACon1_001330 COc1cc(/C=C/c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)ccc1O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 C07 compound treatment -0.343 -0.321 -0.76 -0.208 -0.197 -0.54 -0.135 -0.11484214235377 -0.236590048405276 -0.8863 -0.9231 3552084 ACon1_001331 C/C=C/C=C/C(=O)N1CC[C@]23[C@@H]1N4CC[C@]3([C@H]5Nc6ccccc62)c7c(cccc7[C@@H]4C8OC8(C)C)N5C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 C08 compound treatment -0.04 -0.0183 -0.04 0.083 0.0935 0.26 0.171 0.19115785764623 0.393810546082046 0.3508 0.7429 3559229 ACon1_001332 OC[C@H]1O[C@@H](Oc2ccc(cc2)c3cc(=O)c4c(O)cc(O)cc4o3)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 C09 compound treatment -0.185 -0.163 -0.38 -0.043 -0.0325 -0.09 0.118 0.13815785764623 0.284623515010712 -0.109 -0.2241 3559102 ACon1_001333 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C6C7CC(C)(C)CC[C@@]7(CC[C@]65C)C(=O)O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C3(C)C)O[C@@H]([C@H]2O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O)C(=O)O)[C@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 C10 compound treatment 0.154 0.176 0.41 0.0 0.0105 0.03 0.114 0.13415785764623 0.276382984363819 0.4149 0.8331 3559180 ACon1_001334 C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](C)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5C=CC7=C8CC(C)(C)CC[C@]8(CO)CC[C@]76C)[C@]4(C)CO)O[C@@H]3CO)[C@@H]2O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 C11 mock treatment 0.083 0.105 0.25 0.273 0.284 0.78 0.2 0.22015785764623 0.453554393272021 0.8538 0.9136 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 C12 mock treatment -0.074 -0.0523 -0.12 0.043 0.0535 0.15 0.088 0.10815785764623 0.222819535159014 0.1425 0.4846 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 C13 compound treatment -0.82 -0.798 -1.88 0.087 0.0975 0.27 -0.053 -0.0328421423537703 -0.0676591701439675 -0.9686 -0.5103 3558601 ACon1_001335 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5[C@H](O)C[C@]43C)C2C1)C(=O)OC6OCC(OC7OCC(O)C(O)C7O)C(O)C6O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 C14 compound treatment 0.103 0.125 0.29 -0.12 -0.109 -0.3 -0.083 -0.0628421423537703 -0.129463149995666 -0.0791 -0.1799 3557383 ACon1_001336 CO[C@H]1C(O[C@@H]2C[C@H]3O[C@@H]([C@@H](O)[C@H](OC(=O)/C(=C/C)/CO)[C@]3(O)O[C@H]12)C(=O)OC)n4cnc5c(N)ncnc45 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 C15 mock treatment -0.148 -0.126 -0.3 -0.045 -0.0345 -0.09 -0.147 -0.12684214235377 -0.261311640345955 -0.3771 -0.9268 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 C16 mock treatment -0.087 -0.0653 -0.15 -0.125 -0.114 -0.31 0.032 0.0521578576462297 0.107452106102511 -0.2083 -0.5688 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 C17 compound treatment 0.136 0.158 0.37 0.0 0.0105 0.03 0.259 0.27915785764623 0.575102220313694 0.5629 0.8218 3555977 ACon1_001337 ON1CCCCCNC(=O)CCC(=O)N(O)CCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 C18 compound treatment 0.375 0.397 0.93 0.333 0.344 0.94 0.146 0.16615785764623 0.342307229538964 1.2814 0.9348 3559187 ACon1_001338 CC(C)C[C@@](O)(CC(=O)O)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 C19 compound treatment -2.103 -2.08 -4.9 -0.545 -0.534 -1.47 -0.929 -0.90884214235377 -1.87233538181356 -4.7557 -0.8736 3614831 ACon1_001339 C[C@H]1O[C@@H](OC/2C[C@@H]3O[C@@](O)(C[C@H](O)[C@H]3C(=O)O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@@H](C)[C@H](C)[C@H](O)[C@@H](C)/C=C/C=C/CC\C=C\C=C\C=C\C=C2)[C@@H](O)[C@@H](N)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 C20 compound treatment -0.04 -0.0183 -0.04 -0.16 -0.149 -0.41 -0.097 -0.0768421423537703 -0.158305007259792 -0.3534 -0.7992 3559183 ACon1_001340 COc1ccc(cc1)c2cc(=O)c3c(O)cc(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(=O)O)cc3o2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 C21 compound treatment 0.077 0.0987 0.23 0.478 0.489 1.34 -0.206 -0.18584214235377 -0.382859467387628 0.688 0.4862 3558289 ACon1_001341 C[C@H]1[C@H]2[C@H](CC3C4C[C@@H](O)[C@H]5C[C@H](CC[C@]5(C)C4CC[C@]23C)O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H](O)[C@H]6O)O[C@@]%101CCC(C)CO%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 C22 compound treatment -0.125 -0.103 -0.24 0.16 0.171 0.47 -0.051 -0.0308421423537703 -0.0635389048205209 0.0935 0.1758 3559203 ACon1_001342 C[C@H]1[C@@H]2CC[C@]3(C)O[C@]4(C)C(O)[C@@H]5[C@H]6[C@H](C(=C7[C@@H]6C[C@@](C)(O)C[C@H]8[C@H](C)C(=O)O[C@@H]87)C)C4(C53)[C@H]2OC1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 C23 compound treatment -0.045 -0.0233 -0.05 -0.087 -0.0765 -0.21 -0.2 -0.17984214235377 -0.370498671417289 -0.3669 -0.8544 3554240 ACon1_001343 CCCCC/C=C\C/C=C\C(O)CCCCCCC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 C24 compound treatment 0.357 0.379 0.89 0.565 0.576 1.58 0.024 0.0441578576462297 0.0909710448087246 1.4799 0.8143 3555026 ACon1_001344 COc1cc2[C@@H]3CCN4CC=C[C@]56CC[C@H]3[C@]64N(C(=O)C5)c2cc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 D01 compound treatment -0.03 -0.00835 -0.02 0.0 0.0105 0.03 -0.333 -0.31284214235377 -0.644496315426484 -0.3667 -0.5681 3553596 ACon1_001345 CC(C)C1NC(=O)/C(=C/c2c[nH]cn2)/NC1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 D02 compound treatment -0.12 -0.0983 -0.23 -0.214 -0.203 -0.56 0.057 0.0771578576462297 0.158955422645593 -0.3646 -0.5828 3614835 ACon1_001346 OCc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 D03 compound treatment 0.0 0.0217 0.05 0.077 0.0875 0.24 -0.044 -0.0238421423537703 -0.049117976188458 0.1399 0.5581 3559559 ACon1_001347 C[C@@H]1C2[C@@H](CC(C)C(=O)C/C=C(\C)/C[C@@H]2O)OC1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 D04 compound treatment 0.2 0.222 0.52 0.043 0.0535 0.15 0.069 0.0891578576462297 0.183677014586272 0.492 0.8601 3614837 ACon1_001348 C[C@H]1C2[C@H](CC3C4CC=C5C[C@@H](O)C[C@@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]8O[C@@H](C)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]8OC(=O)C)[C@]5(C)C4CC[C@]23C)O[C@]91OCC(=C)[C@H](OC%10OC(C)C(O)C(O)C%10O)[C@@H]9O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 D05 compound treatment 0.083 0.105 0.25 0.04 0.0505 0.14 -0.297 -0.27684214235377 -0.570331539604446 -0.107 -0.168 3614840 ACon1_001349 OCc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 D06 compound treatment -0.125 -0.103 -0.24 -0.062 -0.0515 -0.14 0.08 0.10015785764623 0.206338473865228 -0.1029 -0.2949 3614842 ACon1_001350 COc1cc(OC)c(CC=C(C)C)c(/C=C/c2ccc(OC)c(OC)c2)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 D07 compound treatment 2.103 2.12 3.29 0.111 0.122 0.33 -0.083 -0.0628421423537703 -0.129463149995666 2.0157 0.6097 1054271 ACon1_001351 COc1ccc(cc1O)c2cc(=O)c3c(O)c(OC)c(OC)cc3o2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 D08 compound treatment -0.12 -0.0983 -0.23 -0.077 -0.0665 -0.18 -0.318 -0.29784214235377 -0.613594325500635 -0.5933 -0.8715 3614846 ACon1_001352 CC/C=C/c1ccc(C)cc1\C=C\CCCC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 D09 compound treatment 0.167 0.189 0.44 -0.038 -0.0275 -0.08 -0.143 -0.12284214235377 -0.253071109699062 0.0666 0.1289 3614849 ACon1_001353 OC[C@H]1O[C@@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 D10 compound treatment -0.1 -0.0783 -0.18 -0.333 -0.322 -0.89 -0.086 -0.0658421423537703 -0.135643547980836 -0.6963 -0.7609 3614853 ACon1_001354 CCC(O)C(O)/C=C\C/C=C\CCCCCCCCC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 D11 mock treatment -0.107 -0.0853 -0.2 0.208 0.219 0.6 0.075 0.0951578576462297 0.196037810556612 0.344 0.5189 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 D12 mock treatment -0.343 -0.321 -0.76 -0.333 -0.322 -0.89 0.051 0.0711578576462297 0.146594626675253 -0.8634 -0.7355 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 D13 compound treatment -0.871 -0.849 -2.0 -0.538 -0.527 -1.45 -0.333 -0.31284214235377 -0.644496315426484 -2.3624 -0.926 3614858 ACon1_001355 OC(=O)C(Cc1ccc(O)c(O)c1)OC(=O)C2C(C(C2c3ccc(O)c(O)c3)c4ccc(O)c(O)c4)C(=O)OC(Cc5ccc(O)c(O)c5)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 D14 compound treatment -0.08 -0.0583 -0.14 -0.016 -0.00545 -0.01 -0.343 -0.32284214235377 -0.665097642043717 -0.4719 -0.6947 3614860 ACon1_001356 OC/C=C\1/CN2CC[C@]34[C@@H]2C[C@@H]1[C@@H]5[C@@H]4N(C(=O)CC5O)c6ccccc63 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 D15 mock treatment -0.16 -0.138 -0.33 -0.08 -0.0695 -0.19 0.027 0.0471578576462297 0.0971514427938945 -0.242 -0.6212 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 D16 mock treatment -0.083 -0.0613 -0.14 -0.042 -0.0315 -0.09 -0.184 -0.16384214235377 -0.337536548829716 -0.3281 -0.87 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 D17 compound treatment 0.04 0.0617 0.15 -0.051 -0.0405 -0.11 -0.226 -0.20584214235377 -0.424062120622094 -0.2253 -0.4879 3614863 ACon1_001357 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)C2C1)C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 D18 compound treatment -0.087 -0.0653 -0.15 -0.083 -0.0725 -0.2 -0.029 -0.0088421423537703 -0.0182159862626089 -0.2142 -0.8494 1099692 ACon1_001358 CCC1C2N3CCC24C(=C(C1CC3)C(=O)OC)Nc5ccccc54 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 D19 compound treatment -0.038 -0.0163 -0.04 -0.16 -0.149 -0.41 -0.081 -0.0608421423537703 -0.125342884672219 -0.3317 -0.7694 3614868 ACon1_001359 CCCCCCCCCC(O)C(C)C(O)C(CO)/C=C(\C)/C1=CC(=O)C(C)CO1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 D20 compound treatment 0.367 0.389 0.91 0.0 0.0105 0.03 0.424 0.44415785764623 0.915024109498034 1.0729 0.8292 3614872 ACon1_001360 CCC1CC2CC3(C1N(CCc4c3[nH]c5ccc(OC)cc45)C2=O)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 D21 compound treatment -0.293 -0.271 -0.64 -0.219 -0.208 -0.57 0.077 0.0971578576462297 0.200158075880058 -0.5837 -0.6627 3614874 ACon1_001361 CC(C1CC(O)C(C)(C)O1)C2CC[C@@]3(C)C4CC[C@H]5C(C)C(CC[C@]65C[C@@]46CC[C@]23C)OC7OC(COC(=O)C)C(OC8OC(CO)C(OC9OC(CO)C(O)C(O)C9O)C(OC%10OC(C)C(O)C(O)C%10O)C8O)C(O)C7O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 D22 compound treatment -0.71 -0.688 -1.62 -0.583 -0.572 -1.57 -0.848 -0.82784214235377 -1.70546463621397 -2.8277 -0.9994 3614877 ACon1_001362 CC(C)C(NC=O)C(=O)N1CCC2Oc3ccc(/C=C\NC(=O)C(Cc4ccccc4)NC(=O)C21)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 D23 compound treatment -0.273 -0.251 -0.59 0.174 0.185 0.51 0.0 0.0201578576462297 0.0415278609273661 -0.0246 -0.0316 3614881 ACon1_001363 CO[C@H]1[C@H](O)[C@@H](O)[C@H](OC2CC3C(=CC2(C)C=C)CCC4C(C)(C)C(CCC34C)O[C@@H]5O[C@@H](CO)[C@H](O)[C@H]5O)O[C@@H]1CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 D24 compound treatment -0.289 -0.267 -0.63 0.063 0.0735 0.2 -0.026 -0.0058421423537703 -0.0120355882774391 -0.2534 -0.3835 3614885 ACon1_001364 COc1ccc2[nH]c3C4CC/5C(CO)C(Cc3c2c1)[N+]4([O-])C\C5=C\C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 E01 mock treatment 0.414 0.436 1.02 0.043 0.0535 0.15 -0.125 -0.10484214235377 -0.215988721788043 0.5519 0.5219 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 E02 mock treatment -0.194 -0.172 -0.41 0.182 0.193 0.53 -0.331 -0.31084214235377 -0.640376050103038 -0.2983 -0.3228 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 E03 compound treatment 0.125 0.147 0.34 0.045 0.0555 0.15 -0.222 -0.20184214235377 -0.415821589975201 0.0472 0.0841 3559005 ACon1_001365 CC1OC(O[C@H]2[C@@H](C)O[C@@H](OC(=O)[C@@]34CCC(C)(C)C[C@H]4C5=CCC6[C@@]7(C)CC[C@H](O[C@@H]8O[C@@H]([C@@H](O)[C@H](O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O[C@@H]%10O[C@H](CO)[C@H](O)[C@H](O)[C@H]%10O)C(=O)O)[C@@](C)(C=O)C7CC[C@@]6(C)[C@]5(C)C[C@H]3O)[C@H](OC%11OC(CO)C(O)C(O)C%11O)[C@H]2O)C(O)C(O)C1OC%12OCC(O)C(O)C%12O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 E04 compound treatment 0.154 0.176 0.41 0.273 0.284 0.78 0.025 0.0451578576462297 0.0930311774704479 0.7421 0.8368 3472823 ACon1_001366 COc1ccc(cc1)C(C)C(=O)c2ccc(O)cc2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 E05 compound treatment -0.07 -0.0483 -0.11 -0.1 -0.0895 -0.25 -0.148 -0.12784214235377 -0.263371773007679 -0.3596 -0.952 3554702 ACon1_001367 COC(=O)c1cc(O)cc(O)c1C(=O)c2c(O)c(Cl)c(C)c(Cl)c2OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 E06 compound treatment -0.217 -0.195 -0.46 -0.3 -0.289 -0.8 -0.037 -0.0168421423537703 -0.0346970475563951 -0.7445 -0.81 3559119 ACon1_001368 O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c3cc(O)c(OC(=O)c4cc(O)c(O)c(O)c4)c(O)c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 E07 compound treatment -0.043 -0.0213 -0.05 0.0 0.0105 0.03 -0.037 -0.0168421423537703 -0.0346970475563951 -0.0323 -0.478 3558966 ACon1_001369 C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@@H](O)[C@@](C)(C5CC[C@]43C)C(=O)O)C2[C@H]1C)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 E08 compound treatment 0.045 0.0667 0.16 -0.1 -0.0895 -0.25 0.214 0.23415785764623 0.482396250536147 0.2271 0.403 3559152 ACon1_001370 OC[C@H]1O[C@@H](Oc2ccccc2COC(=O)C3(O)C=CCCC3=O)[C@H](OC(=O)c4ccccc4)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 E09 mock treatment -1.174 -1.15 -2.71 -1.05 -1.04 -2.86 -1.31 -1.28984214235377 -2.65724592593012 -4.7483 -0.9995 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 E10 mock treatment 0.136 0.158 0.37 -0.524 -0.513 -1.41 -0.062 -0.0418421423537703 -0.086200364099477 -0.6502 -0.4449 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 E11 compound treatment 0.045 0.0667 0.16 0.292 0.303 0.83 0.029 0.0491578576462297 0.101271708117341 0.629 0.7382 3554750 ACon1_001371 COC1=CC(=O)O[C@@H](CCc2ccc3OCOc3c2)C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 E12 compound treatment 0.5 0.522 1.23 0.083 0.0935 0.26 0.194 0.21415785764623 0.441193597301681 1.1116 0.8363 3558916 ACon1_001372 CC1OC(OC2C(O)C(O)C(CO)OC2OC3C(O)C(O)C(OC3O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C7[C@@H]8CC(C)(C)C[C@@H](O)[C@]8(C)CC[C@]76C)C4(C)C)C(=O)O)C(O)C(O)C1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 E13 compound treatment 0.173 0.195 0.46 -0.12 -0.109 -0.3 -0.194 -0.17384214235377 -0.358137875446949 -0.116 -0.1773 3555404 ACon1_001373 CON1c2ccccc2[C@@]3(C=C(O)C(=O)N4/C(=C/c5c[nH]cn5)/C(=O)N[C@]143)C(C)(C)C=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 E14 compound treatment -0.12 -0.0983 -0.23 -0.087 -0.0765 -0.21 -0.185 -0.16484214235377 -0.33959668149144 -0.4509 -0.9771 3558010 ACon1_001374 COc1cc(ccc1O)c2oc3cc(O)cc(O)c3c(=O)c2OC4OC(CO)C(O)C(O)C4O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 E15 compound treatment -0.043 -0.0213 -0.05 -0.12 -0.109 -0.3 0.0 0.0201578576462297 0.0415278609273661 -0.1787 -0.5806 3554188 ACon1_001375 CCC(O)CC1CCC(O1)C(C)C(=O)OC(CC)CC2CCC(O2)C(C)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 E16 compound treatment 0.0 0.0217 0.05 -0.261 -0.25 -0.69 -0.258 -0.23784214235377 -0.489986365797239 -0.6508 -0.769 3557363 ACon1_001376 CC1=CC2OC3[C@H](O)C[C@@](C)([C@@]43CO4)[C@@]2(CO)[C@H](O)C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 E17 mock treatment 0.12 0.142 0.33 -0.048 -0.0375 -0.1 -0.177 -0.15684214235377 -0.323115620197654 -0.0536 -0.1127 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 E18 mock treatment -0.13 -0.108 -0.25 -0.1 -0.0895 -0.25 -0.138 -0.11784214235377 -0.242770446390446 -0.4292 -0.9998 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 E19 compound treatment 0.091 0.113 0.27 -0.227 -0.216 -0.59 -0.154 -0.13384214235377 -0.275732568978018 -0.3496 -0.4944 1001646 ACon1_001377 CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@@H]3OC(=O)C)N(C)C)[C@@H](C)C[C@]4(CO4)C(=O)[C@H](C)[C@@H](OC(=O)C)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OC(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 E20 compound treatment 0.217 0.239 0.56 0.0 0.0105 0.03 -0.074 -0.0538421423537703 -0.110921956040156 0.2768 0.4831 3557369 ACon1_001378 CC1(C[C@@H](O)[C@H]2C3[C@H]1O)C2(C)CCC[C@]3(C)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 E21 compound treatment -0.348 -0.326 -0.77 0.1 0.111 0.3 0.0 0.0201578576462297 0.0415278609273661 -0.2439 -0.295 3553566 ACon1_001379 CC(C)c1cc2CCC3C(C)(COC(=O)C)C[C@H](O)C[C@]3(C)c2cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 E22 compound treatment -0.091 -0.0693 -0.16 -0.238 -0.227 -0.62 -0.067 -0.0468421423537703 -0.0965010274080934 -0.5107 -0.782 3558597 ACon1_001380 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5[C@H](O)C[C@]43C)C2C1)C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 E23 compound treatment -0.136 -0.114 -0.27 0.273 0.284 0.78 -0.097 -0.0768421423537703 -0.158305007259792 0.2031 0.242 3553861 ACon1_001381 CC1(C)CCC[C@@]2(C)[C@H]1[C@H](O)C=C3COC(=O)[C@@]32O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 E24 compound treatment 0.04 0.0617 0.15 0.13 0.141 0.39 0.094 0.11415785764623 0.235180331129354 0.4425 0.9318 3557439 ACon1_001382 OC(=O)C[C@@H](NCCN[C@H](CC(=O)O)C(=O)O)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 F01 mock treatment -0.291 -0.269 -0.63 -0.208 -0.197 -0.54 -0.077 -0.0568421423537703 -0.117102354025326 -0.7467 -0.8864 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 F02 mock treatment 0.08 0.102 0.24 -0.364 -0.353 -0.97 0.115 0.13515785764623 0.278443117025543 -0.2619 -0.2523 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 F03 compound treatment 0.042 0.0637 0.15 -0.042 -0.0315 -0.09 -0.036 -0.0158421423537703 -0.0326369148946718 0.0177 0.1007 3559574 ACon1_001383 C[C@H]1CC[C@H](CC2=C(C)C(=O)C[C@@H]12)C(=C)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 F04 compound treatment 0.222 0.244 0.57 0.091 0.102 0.28 0.077 0.0971578576462297 0.200158075880058 0.6076 0.9093 3614899 ACon1_001384 C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC(=O)[C@@]34CCC(C)(C)C[C@H]4C5=CCC6[C@@]7(C)CC[C@H](O[C@@H]8O[C@@H]([C@@H](O)[C@H](O)[C@H]8O)C(=O)O)C(C)(C)C7CC[C@@]6(C)[C@]5(C)CC3)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 F05 compound treatment 0.042 0.0637 0.15 -0.091 -0.0805 -0.22 -0.071 -0.0508421423537703 -0.104741558054986 -0.1017 -0.3544 3614903 ACon1_001385 C/C=C(\C)/C(=O)OC1C(OC(=O)\C=C(\C)/CC(=O)O)C2(CO)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OC(C)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7O)C6O)C(=O)O)C(C)(C)C5CCC43C)C2CC1(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 F06 compound treatment -0.043 -0.0213 -0.05 -0.1 -0.0895 -0.25 0.067 0.0871578576462297 0.179556749262825 -0.0672 -0.2179 2119735 ACon1_001386 C[N+](C)(C)C(Cc1c[nH]c2ccccc12)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 F07 compound treatment -0.143 -0.121 -0.29 0.0 0.0105 0.03 -0.107 -0.0868421423537703 -0.178906333877024 -0.2514 -0.7434 3614907 ACon1_001387 CCCCCCCC(O)/C=C\C(O)CCC(O)CCCC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 F08 compound treatment -0.043 -0.0213 -0.05 -0.095 -0.0845 -0.23 -0.171 -0.15084214235377 -0.310754824227314 -0.3424 -0.8755 3614911 ACon1_001388 COc1cc(ccc1O)C2OCC3(OC4OC(CO)C(O)C(O)C4O)C(OCC23)c5ccc(O)c(OC)c5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 F09 mock treatment -1.957 -1.94 -4.55 -1.391 -1.38 -3.79 -1.317 -1.29684214235377 -2.67166685456219 -6.361 -0.9786 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 F10 mock treatment 0.091 0.113 0.27 0.143 0.154 0.42 -0.025 -0.0048421423537703 -0.00997545561571581 0.3908 0.7843 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 F11 compound treatment -0.318 -0.296 -0.7 -0.273 -0.262 -0.72 -0.343 -0.32284214235377 -0.665097642043717 -1.2029 -0.9995 3614913 ACon1_001389 CC1CC(=O)C2=C(O1)OC3(C)CCC4(O)C(C)(C)CCC(=O)C4(C)C3C2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 F12 compound treatment 0.021 0.0427 0.1 -0.105 -0.0945 -0.26 0.162 0.18215785764623 0.375269352126537 0.1247 0.267 3614916 ACon1_001390 COC(=O)C[C@H]1/C(=C/C)/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C1C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 F13 compound treatment 0.589 0.611 1.44 0.217 0.228 0.63 0.148 0.16815785764623 0.346427494862411 1.3904 0.8665 3614920 ACon1_001391 CC1(C)CCC[C@@]2(C)[C@H]1[C@H](O)C=C(CO)[C@]2(O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 F14 compound treatment -0.16 -0.138 -0.33 -0.182 -0.171 -0.47 -0.222 -0.20184214235377 -0.415821589975201 -0.7 -0.9891 3614922 ACon1_001392 OC/C=C\1/CN2CCC3(C2CC1C4=CCC(=O)N5C43)c6ccccc56 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 F15 compound treatment 0.031 0.0527 0.12 0.087 0.0975 0.27 -0.037 -0.0168421423537703 -0.0346970475563951 0.2062 0.6937 3614924 ACon1_001393 CC(C)CCCCC(=O)OC1OC(CO)C(O)C2OCC(COC12)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 F16 compound treatment -0.038 -0.0163 -0.04 -0.182 -0.171 -0.47 -0.267 -0.24684214235377 -0.508527559752748 -0.5878 -0.8466 1244529 ACon1_001394 CN1CCc2cc3OCOc3c4-c5ccccc5CC1c24 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 F17 mock treatment -0.12 -0.0983 -0.23 -0.095 -0.0845 -0.23 -0.148 -0.12784214235377 -0.263371773007679 -0.4196 -0.9981 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 F18 mock treatment -0.143 -0.121 -0.29 0.048 0.0585 0.16 -0.083 -0.0628421423537703 -0.129463149995666 -0.1467 -0.4163 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 F19 compound treatment -0.048 -0.0263 -0.06 -0.158 -0.147 -0.41 -0.115 -0.0948421423537703 -0.195387395170811 -0.3825 -0.8424 3614927 ACon1_001395 COc1cc-2c(C[C@H]3COC(=O)[C@@H]3Cc4c(OC)c(OC)c(OC)cc42)c(OC)c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 F20 compound treatment -0.042 -0.0203 -0.05 0.19 0.201 0.55 -0.091 -0.0708421423537703 -0.145944211289452 0.2063 0.3605 3614931 ACon1_001396 CC(=O)N1CCC(CCC(=O)c2ccnc3ccccc23)C(C1)C=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 F21 compound treatment -0.217 -0.195 -0.46 0.13 0.141 0.39 -0.091 -0.0708421423537703 -0.145944211289452 -0.1266 -0.205 3614932 ACon1_001397 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC3=C[C@@H]4C(=CC[C@H]5[C@]6(C)C[C@@H](O)[C@H]([C@@](C)(OC(=O)C)C(=O)/C=C/C(C)(C)O)[C@@]6(C)CC(=O)[C@]54C)C(C)(C)C3=O)[C@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 F22 compound treatment 0.043 0.0647 0.15 0.095 0.106 0.29 -0.102 -0.0818421423537703 -0.168605670568408 0.1579 0.4287 3614935 ACon1_001398 CCN1C[C@]2(COC)CC[C@H](O)[C@]3(C4C[C@H]5[C@@H](OC(=O)C)C4[C@@](C[C@@H]5OC)(OC(=O)C)C6[C@H](OC)C32)[C@@H]61 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 F23 compound treatment -0.16 -0.138 -0.33 -0.115 -0.104 -0.29 -0.27 -0.24984214235377 -0.514707957737918 -0.6508 -0.9667 3554229 ACon1_001399 CCCc1c(C(=O)O)c(O)cc2C(=O)c3cccc(O)c3C(=O)c12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 F24 compound treatment 0.07 0.0917 0.22 0.2 0.211 0.58 0.211 0.23115785764623 0.476215852550977 0.7334 0.9406 3614940 ACon1_001400 CN1CCc2cc3OCOc3cc2C4OC(O)c5c6OCOc6ccc5C41 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 G01 compound treatment -0.327 -0.305 -0.72 0.04 0.0505 0.14 -0.111 -0.0908421423537703 -0.187146864523917 -0.4426 -0.5861 3554156 ACon1_001401 CCC(C)C1NC(=O)C(CCC(=O)O)N(C)C(=O)C(C(C)C)N(C)C(=O)CNC(=O)C2CCCN2C(=O)C(Cc3ccccc3)NC(=O)C(OC(=O)C(CCC(=O)O)N(C)C(=O)C(NC(=O)C4CCCCN4C1=O)C(C)C)C(C)CC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 G02 compound treatment -0.226 -0.204 -0.48 -0.269 -0.258 -0.71 -0.324 -0.30384214235377 -0.625955121470975 -1.049 -0.988 3558958 ACon1_001402 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2OC(=O)/C=C/c4ccc(O)c(O)c4)[C@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 G03 mock treatment 0.0 0.0217 0.05 0.0 0.0105 0.03 0.364 0.38415785764623 0.791416149794638 0.5031 0.6339 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 G04 mock treatment -0.043 -0.0213 -0.05 0.379 0.39 1.07 -0.034 -0.0138421423537703 -0.0285166495712253 0.5725 0.5341 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 G05 compound treatment -0.333 -0.311 -0.73 0.429 0.44 1.21 0.281 0.30115785764623 0.620425138871606 0.6326 0.4101 3557320 ACon1_001403 CN/1C(=O)c2ccccc2NC(=O)\C1=C/c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 G06 compound treatment -0.038 -0.0163 -0.04 -0.25 -0.239 -0.66 -0.185 -0.16484214235377 -0.33959668149144 -0.5981 -0.8067 3559121 ACon1_001404 O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c3ccc(OC(=O)c4cc(O)c(O)c(O)c4)c(O)c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 G07 compound treatment -1.842 -1.82 -4.28 -0.571 -0.56 -1.54 -0.516 -0.49584214235377 -1.02150059252184 -3.9513 -0.8472 3559035 ACon1_001405 OC[C@@]12O[C@H]2[C@@H](O)[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](COC(=O)/C=C/c5ccc(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]31 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 G08 compound treatment -0.96 -0.938 -2.21 -0.308 -0.297 -0.82 -0.759 -0.73884214235377 -1.5221128293206 -2.6251 -0.9365 3559216 ACon1_001406 CC(=CCC/C(=C/Cc1cc(cc(CC=C(C)C)c1O)C(=O)O)/C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 G09 compound treatment -0.033 -0.0113 -0.03 -0.25 -0.239 -0.66 -0.083 -0.0628421423537703 -0.129463149995666 -0.47 -0.7004 3559155 ACon1_001407 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]3[C@@](C)(O)C[C@@H](O)[C@@]31O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 G10 compound treatment 0.08 0.102 0.24 -0.167 -0.156 -0.43 -0.182 -0.16184214235377 -0.33341628350627 -0.3026 -0.5092 1089114 ACon1_001408 COc1cc(O)c(Cc2ccccc2O)c(O)c1C(=O)CCc3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 G11 compound treatment -0.615 -0.593 -1.4 -0.682 -0.671 -1.84 -1.114 -1.09384214235377 -2.25345992423236 -3.1721 -0.9822 3553711 ACon1_001409 CC(CCCc1ccoc1)C2CC=C(CCC=C(C)C)C(=O)O2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 G12 compound treatment 0.077 0.0987 0.23 -0.435 -0.424 -1.17 0.535 0.55515785764623 1.14369883494932 0.1209 0.0733 3557253 ACon1_001410 CC(=CCC/C(=C/CC[C@]1(C)Oc2c3CNC(=O)c3cc(O)c2C[C@@H]1O)/C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 G13 compound treatment -0.286 -0.264 -0.62 -0.122 -0.111 -0.31 -0.12 -0.0998421423537703 -0.205688058479427 -0.6546 -0.9053 3554972 ACon1_001411 COc1cc(O)c(CCO)c2O[C@H](C)CC(=O)c12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 G14 compound treatment -0.1 -0.0783 -0.18 -0.154 -0.143 -0.39 0.154 0.17415785764623 0.35878829083275 -0.1268 -0.2249 3557300 ACon1_001412 CC(O)CC1CCC(O1)C(C)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 G15 compound treatment -0.042 -0.0203 -0.05 0.087 0.0975 0.27 0.054 0.0741578576462297 0.152775024660423 0.2153 0.6897 3553811 ACon1_001413 CC[C@H](O)C[C@@H]1CC[C@@H](O1)[C@@H](C)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 G16 compound treatment -0.066 -0.0443 -0.1 0.2 0.211 0.58 -0.154 -0.13384214235377 -0.275732568978018 0.1146 0.1765 3558027 ACon1_001414 C[C@@H]1O[C@@H](O[C@@H]2C=C(CO)[C@@H]3[C@H]2C=CO[C@H]3O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](OC(=O)/C=C/c5ccc(O)cc5)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 G17 compound treatment -0.24 -0.218 -0.51 0.231 0.242 0.66 0.056 0.0761578576462297 0.156895289983869 0.1772 0.2076 3553505 ACon1_001415 CC(C)[C@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C1=O)C(C)C)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 G18 compound treatment -0.148 -0.126 -0.3 0.143 0.154 0.42 0.069 0.0891578576462297 0.183677014586272 0.178 0.325 3557922 ACon1_001416 CC(=O)OC[C@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)c4ccc(O)cc4)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 G19 mock treatment -1.389 -1.37 -3.22 -0.28 -0.269 -0.74 -0.207 -0.18684214235377 -0.384919600049352 -2.5068 -0.7544 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 G20 mock treatment -0.407 -0.385 -0.91 -0.2 -0.189 -0.52 -0.237 -0.21684214235377 -0.44672357990105 -1.0818 -0.9517 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 G21 compound treatment 0.0 0.0217 0.05 0.167 0.178 0.49 -0.091 -0.0708421423537703 -0.145944211289452 0.2268 0.4432 3552815 ACon1_001417 C[C@]1(C[C@]2(O)O[C@@H]3O1)[C@]4(C[C@@H]2[C@@]34COC(=O)c5ccccc5)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 G22 compound treatment 0.043 0.0647 0.15 -0.143 -0.132 -0.36 -0.029 -0.0088421423537703 -0.0182159862626089 -0.1328 -0.3364 1109010 ACon1_001418 COc1cc(cc2OCOc21)C3OCC4C(OCC34)c5cc(OC)c(OC)c(OC)c5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 G23 compound treatment 0.065 0.0867 0.2 -0.24 -0.229 -0.63 -0.081 -0.0608421423537703 -0.125342884672219 -0.3187 -0.4726 3557629 ACon1_001419 COc1cc(ccc1O)c2oc3cc(O)cc(O)c3c(=O)c2OC4OC(CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)C(O)C(O)C4O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 G24 compound treatment 0.37 0.392 0.92 0.167 0.178 0.49 0.343 0.36315785764623 0.748153363898449 1.2455 0.9707 3553937 ACon1_001420 CC1=CC(=O)C2C(C)(C)C(O)CCC2(C)C1(O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 H01 compound treatment -0.394 -0.372 -0.88 -0.24 -0.229 -0.63 -0.067 -0.0468421423537703 -0.0965010274080934 -0.9254 -0.8541 3555028 ACon1_001421 COc1cc2C(O)CCC(=O)c2c(O)c1CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 H02 compound treatment -0.68 -0.658 -1.55 -0.111 -0.1 -0.28 -0.45 -0.42984214235377 -0.885531836848108 -1.5648 -0.8668 3614951 ACon1_001422 Cc1cc(O)c2C(=O)C3=C(C(O)C(O)C(O)C3O)C(=O)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 H03 mock treatment 0.2 0.222 0.52 -0.032 -0.0215 -0.06 0.229 0.24915785764623 0.513298240461996 0.5634 0.7675 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 H04 mock treatment 0.0 0.0217 0.05 -0.185 -0.174 -0.48 -0.167 -0.14684214235377 -0.302514293580421 -0.422 -0.7415 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 H05 compound treatment 0.13 0.152 0.36 -0.07 -0.0595 -0.16 -0.231 -0.21084214235377 -0.43436278393071 -0.1391 -0.2377 1074963 ACon1_001423 Cc1cc(O)c2C(=O)C3=C(O)C4C(O)C5C6C(O)C(C(=C7C(=O)c8c(O)cc(C)cc8C(=O)C647)O)C53C(=O)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 H06 compound treatment 0.036 0.0577 0.14 0.087 0.0975 0.27 -0.118 -0.0978421423537703 -0.20156779315598 0.1167 0.3225 3614955 ACon1_001424 CCCCCC(CC(O)CC(=O)OC(CCCCC)CC(CC(=O)O)OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)OC3OC(CO)C(O)C(O)C3O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 H07 compound treatment -0.023 -0.00135 0.0 -0.148 -0.137 -0.38 0.032 0.0521578576462297 0.107452106102511 -0.1579 -0.402 3614956 ACon1_001425 C[C@H]1OC(=O)[C@@]2(C(=C)[C@]3(C)C[C@@H]4C(=C)[C@]5(CC[C@]42C)C=CC(=O)OC5(C)C)[C@@]1(O)C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 H08 compound treatment 0.107 0.129 0.3 0.12 0.131 0.36 0.5 0.52015785764623 1.071594191789 1.0005 0.8552 3614960 ACon1_001426 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4C(=O)CC(Oc4c3)c5ccc(O)c(O)c5)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 H09 compound treatment -0.618 -0.596 -1.4 -0.552 -0.541 -1.49 -0.606 -0.58584214235377 -1.20691253207694 -2.3657 -0.9963 3614965 ACon1_001427 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2OC(=O)[C@@]34CCC(C)(C)C[C@H]4C5=CCC6[C@@]7(C)CC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C(C)(C)C7CC[C@@]6(C)[C@]5(C)C[C@H]3O)[C@H](O)[C@H](O[C@@H]9OC[C@H](O)[C@H](O)[C@H]9O)[C@H]1O[C@@H]%10OC[C@@H](O)[C@H](O[C@@H]%11OC[C@H](O)[C@H](O)[C@H]%11O)[C@H]%10O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 H10 compound treatment 0.059 0.0807 0.19 0.121 0.132 0.36 0.0 0.0201578576462297 0.0415278609273661 0.3422 0.834 3614969 ACon1_001428 C[C@H]1OC(=O)CC[C@@H](O)/C=C/[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 H11 compound treatment -0.235 -0.213 -0.5 0.12 0.131 0.36 -0.088 -0.0678421423537703 -0.139763813304282 -0.1634 -0.2583 3614972 ACon1_001429 COc1cc(ccc1O)C2OC(c3ccc(O)c(OC)c3)C(C)(O)C2C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 H12 compound treatment 0.024 0.0457 0.11 0.235 0.246 0.67 0.243 0.26315785764623 0.542140097726122 0.7645 0.8766 3614974 ACon1_001430 C[C@@H]1CCC2C(C)(C)[C@H](OC(=O)C)[C@@H](O)C[C@]2(C)C31Cc4c(O3)c5CN([C@@H](CCC(=O)O)C(=O)O)C(=O)c5cc4O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 H13 compound treatment -0.206 -0.184 -0.43 -0.192 -0.181 -0.5 -0.172 -0.15184214235377 -0.312814956889037 -0.7188 -0.9832 3559258 ACon1_001431 CC1OC(OC2C(O)C(CO)OC(O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C6C7CC(C)(C)CC[C@@]7(CC[C@]65C)C(=O)OC8OCC(OC9OCC(O)C(O)C9O)C(O)C8O)C3(C)C)C2O)C(O)C(OC%10OCC(O)(CO)C%10O)C1OC%11OCC(O)(CO)C%11O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 H14 compound treatment -0.08 -0.0583 -0.14 0.0 0.0105 0.03 -0.086 -0.0658421423537703 -0.135643547980836 -0.1408 -0.7217 3614977 ACon1_001432 COc1cc2N3C4C5C(CC3=O)OCC=C6CN(C)CCC4(C(=O)CC56)c2cc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 H15 compound treatment -0.08 -0.0583 -0.14 -0.047 -0.0365 -0.1 -0.275 -0.25484214235377 -0.525008621046535 -0.4402 -0.7977 3614978 ACon1_001433 CC1CC(=O)C2=C(O1)OC3(C)CCC4C(C)(C)C(O)CC(O)C4(C)C3C2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 H16 compound treatment -0.276 -0.254 -0.6 0.37 0.381 1.05 -0.143 -0.12284214235377 -0.253071109699062 0.1121 0.0911 3614980 ACon1_001434 OC(C1CC2CC[N+]1([O-])CC2C=C)c3ccnc4ccccc34 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 H17 compound treatment -0.167 -0.145 -0.34 -0.167 -0.156 -0.43 0.13 0.15015785764623 0.309345106951392 -0.267 -0.4235 3614982 ACon1_001435 CC1OC(OC2C(O)C(OC3OC(C)C(OC(=O)C)C(O)C3O)C(CO)OC2OC(=O)[C@@]45CCC(C)(C)CC5C6=CCC7[C@@]8(C)CC[C@H](OC9OC(CO)C(OC%10OC(CO)C(OC%11OCC(O)C(O)C%11O)C(O)C%10O)C(O)C9O)[C@@](C)(CO)C8CC[C@@]7(C)[C@]6(C)CC4)C(O)C(O)C1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 H18 compound treatment 0.038 0.0597 0.14 -0.048 -0.0375 -0.1 0.0 0.0201578576462297 0.0415278609273661 0.0456 0.2548 3614986 ACon1_001436 C=CC1CN(CCC1CCC(=O)c2ccnc3ccccc23)C=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 H19 mock treatment -0.186 -0.164 -0.39 -0.087 -0.0765 -0.21 -0.114 -0.0938421423537703 -0.193327262509087 -0.4561 -0.9491 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 H20 mock treatment 0.111 0.133 0.31 -0.136 -0.125 -0.34 0.074 0.0941578576462297 0.193977677894888 0.0931 0.1849 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 H21 compound treatment -0.2 -0.178 -0.42 -0.064 -0.0535 -0.15 -0.105 -0.0848421423537703 -0.174786068553578 -0.4279 -0.8959 3614988 ACon1_001437 OC[C@H]1O[C@@H](Oc2c(O)cccc2COC(=O)C3(O)C4C=CC(C3=O)c5ccc(O)c(O)c45)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 H22 compound treatment -0.042 -0.0203 -0.05 0.231 0.242 0.66 0.063 0.0831578576462297 0.171316218615932 0.4545 0.6614 3614991 ACon1_001438 C=Cc1cncc2c(=O)n3CCc4c([nH]c5ccccc45)-c3cc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 H23 compound treatment 0.375 0.397 0.93 0.357 0.368 1.01 0.424 0.44415785764623 0.915024109498034 1.6501 0.9991 3614994 ACon1_001439 CC1OC(O[C@H]2[C@@H](O)C[C@]3(C)C4CC=C5[C@@H]6CC(C)(C)CC[C@@]6(CC[C@@]5(C)[C@]4(C)C[C@@H](O)C3[C@]2(C)CO)C(=O)OC7OC(C)C(OC8OCC(OC9OCC(O)C(OC%10OCC(O)C(O)C%10O)C9O)C(O)C8O)C(O)C7O)C(O)C(OC%11OC(CO)C(O)C(O)C%11O)C1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 H24 compound treatment -0.182 -0.16 -0.38 -0.062 -0.0515 -0.14 0.0 0.0201578576462297 0.0415278609273661 -0.2754 -0.6801 3614997 ACon1_001440 CN1Cc2cc3OCOc3cc2CCC(=O)c4cc5OCOc5cc4C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 I01 compound treatment 0.25 0.272 0.64 0.0 0.0105 0.03 0.038 0.0581578576462297 0.11981290207285 0.4549 0.6989 3552717 ACon1_001441 C[C@@H]1CCC2C(C)(C)[C@H](O)CC[C@]2(C)[C@]31Cc4c(O3)c5CN([C@@H](CCC(=O)O)C(=O)O)C(=O)c5cc4O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 I02 compound treatment 0.12 0.142 0.33 -0.043 -0.0325 -0.09 -0.079 -0.0588421423537703 -0.121222619348773 0.0709 0.194 3559086 ACon1_001442 COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1C(O)CC3(C)OC(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 I03 compound treatment 0.083 0.105 0.25 -0.128 -0.117 -0.32 -0.161 -0.14084214235377 -0.290153497610081 -0.2117 -0.4243 3559083 ACon1_001443 OCC1OC(OC2C(O)C(O)C(CO)OC2Oc3c(oc4cc(O)cc(O)c4c3=O)c5ccc(O)cc5)C(O)C(O)C1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 I04 compound treatment -0.038 -0.0163 -0.04 0.048 0.0585 0.16 -0.185 -0.16484214235377 -0.33959668149144 -0.1254 -0.332 3559093 ACon1_001444 COc1cc(ccc1O)[C@@H]2[C@@H](CO)[C@](O)(CO)Cc3cc(OC)c(O)cc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 I05 mock treatment 0.077 0.0987 0.23 -0.05 -0.0395 -0.11 -0.179 -0.15884214235377 -0.3272358855211 -0.1175 -0.2828 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 I06 mock treatment 0.043 0.0647 0.15 0.15 0.161 0.44 -0.172 -0.15184214235377 -0.312814956889037 0.1619 0.2882 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 I07 compound treatment -0.048 -0.0263 -0.06 -0.182 -0.171 -0.47 0.2 0.22015785764623 0.453554393272021 -0.0459 -0.0699 3558957 ACon1_001445 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 I08 compound treatment -0.182 -0.16 -0.38 -0.1 -0.0895 -0.25 -0.261 -0.24084214235377 -0.496166763782409 -0.6462 -0.9644 3557372 ACon1_001446 CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CCC3[C@@]4(C)CC[C@H](O)C[C@]54OO[C@@]23C=C5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 I09 compound treatment -0.083 -0.0613 -0.14 0.0 0.0105 0.03 -0.133 -0.11284214235377 -0.232469783081829 -0.2008 -0.7298 3615002 ACon1_001447 C[C@H]1[C@H]2[C@H](CC3[C@@H]4CC=C5C[C@H](CC[C@]5(C)C4CC[C@]23C)O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O)O[C@@]%101CC[C@@](C)(CO[C@@H]%11O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%11O)O%10 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 I10 compound treatment -0.238 -0.216 -0.51 -0.19 -0.179 -0.49 -0.032 -0.0118421423537703 -0.0243963842477787 -0.5926 -0.8358 3558208 ACon1_001448 COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](C)O[C@H](O[C@@H]3C4O[C@]4(CO)C5C3C=CO[C@H]5O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)[C@H]2OC(=O)C)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 I11 compound treatment 0.083 0.105 0.25 -0.15 -0.139 -0.38 -0.097 -0.0768421423537703 -0.158305007259792 -0.1705 -0.3536 3553143 ACon1_001449 C[C@H]1CC[C@H]2O[C@]23C(=O)c4occ(C)c4[C@@H](OC(=O)C)[C@]13C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 I12 compound treatment 0.292 0.314 0.74 0.136 0.147 0.4 0.294 0.31415785764623 0.647206863474009 1.0321 0.9729 3557701 ACon1_001450 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)C(=O)O)C(C)(C)C5CC[C@]43C)C2C1)C(=O)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 I13 compound treatment -0.778 -0.756 -1.78 -0.333 -0.322 -0.89 -0.233 -0.21284214235377 -0.438483049254157 -1.792 -0.8804 3552066 ACon1_001451 C/C=C/C=C/C(=C/1\[C@@H]2[C@@H]([C@@H](C(=O)\C=C\C=C\C)[C@](C)(C1=O)C(=O)C2(C)O)[C@]3(C)OC(=O)C(=C3O)C)/O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 I14 compound treatment -0.2 -0.178 -0.42 0.0 0.0105 0.03 0.25 0.27015785764623 0.556561026358185 0.0958 0.1374 3558037 ACon1_001452 OC[C@H]1O[C@@H](Oc2ccccc2COC(=O)c3c(O)cccc3O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 I15 compound treatment 0.08 0.102 0.24 0.087 0.0975 0.27 -0.062 -0.0418421423537703 -0.086200364099477 0.243 0.6579 3555441 ACon1_001453 CSCC1OC(C(O)C1O)n2cnc3c(=O)[nH]cnc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 I16 compound treatment -0.115 -0.0933 -0.22 -0.2 -0.189 -0.52 -0.2 -0.17984214235377 -0.370498671417289 -0.6412 -0.9491 3557495 ACon1_001454 CC1OC(OCC2OC(Oc3c(oc4cc(O)cc(O)c4c3=O)c5ccc(O)cc5)C(O)C(O)C2O)C(O)C(O)C1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 I17 compound treatment 0.481 0.503 1.18 -0.05 -0.0395 -0.11 0.0 0.0201578576462297 0.0415278609273661 0.6441 0.5421 3555348 ACon1_001455 COc1nc(C/C=C(\C)/C\C=C\C(=C\[C@@H](C)[C@@H](O)\C(=C\C)\C)\C)c(C)c(O)c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 I18 compound treatment 0.0 0.0217 0.05 -0.053 -0.0425 -0.12 0.0 0.0201578576462297 0.0415278609273661 -0.014 -0.1043 3559191 ACon1_001456 CC(C)C[C@@](O)([C@H](O)C(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)C(=O)OCc3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 I19 compound treatment -0.042 -0.0203 -0.05 0.045 0.0555 0.15 -0.222 -0.20184214235377 -0.415821589975201 -0.1796 -0.4031 3555032 ACon1_001457 COc1cc2nc3occc3c(OC)c2cc1OCC(OC(=O)C)C(C)(C)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 I20 compound treatment -0.087 -0.0653 -0.15 -0.143 -0.132 -0.36 -0.133 -0.11284214235377 -0.232469783081829 -0.4331 -0.9448 3559208 ACon1_001458 COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@H]4C[C@]3(C[C@H]4C(=O)O)CC[C@H]12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 I21 mock treatment -0.043 -0.0213 -0.05 0.095 0.106 0.29 0.241 0.26115785764623 0.538019832402675 0.4491 0.7323 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 I22 mock treatment -0.25 -0.228 -0.54 0.0 0.0105 0.03 -0.032 -0.0118421423537703 -0.0243963842477787 -0.3075 -0.571 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 I23 compound treatment 0.167 0.189 0.44 -0.143 -0.132 -0.36 -0.226 -0.20584214235377 -0.424062120622094 -0.1987 -0.2785 3552080 ACon1_001459 C/C=C/C=C/C(=O)c1cc(C)c(O)c(C)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 I24 compound treatment 0.52 0.542 1.27 -0.238 -0.227 -0.62 -0.485 -0.46484214235377 -0.957636480008422 -0.1781 -0.104 3557310 ACon1_001460 CC(O)Cc1cc2c(C)cc(O)cc2c(=O)o1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 J01 compound treatment 0.127 0.149 0.35 0.182 0.193 0.53 0.192 0.21215785764623 0.437073331978235 0.7597 0.9863 3557337 ACon1_001461 C[C@H](O)CC1=C[C@H](O)[C@@H](C)OC1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 J02 compound treatment 0.292 0.314 0.74 0.174 0.185 0.51 0.185 0.20515785764623 0.422652403346172 0.9628 0.9725 3553966 ACon1_001462 CC1CC(=O)c2c(C1)ccc3C(O)c4c(O)cccc4C(=O)c32 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 J03 compound treatment -0.043 -0.0213 -0.05 0.0 0.0105 0.03 0.111 0.13115785764623 0.27020258637865 0.1437 0.5201 3559779 ACon1_001463 C[C@H]1[C@@H](O)[C@H](O)C[C@]2(C)CC[C@H](C=C12)C(=C)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 J04 compound treatment 0.167 0.189 0.44 0.727 0.738 2.03 0.114 0.13415785764623 0.276382984363819 1.5858 0.7577 3615013 ACon1_001464 CC(=O)Cc1cc(O)cc2oc(C)cc(=O)c12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 J05 mock treatment -0.042 -0.0203 -0.05 0.333 0.344 0.94 0.036 0.0561578576462297 0.115692636749404 0.5842 0.6135 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 J06 mock treatment -0.048 -0.0263 -0.06 -0.045 -0.0345 -0.09 0.696 0.71615785764623 1.47538019348677 0.7614 0.5145 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 J07 compound treatment 0.227 0.249 0.58 0.316 0.327 0.9 0.0 0.0201578576462297 0.0415278609273661 0.8797 0.8207 3615015 ACon1_001465 COC(=O)Cc1c(CCC(=O)O)oc2cc(C)cc(O)c2c1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 J08 compound treatment -0.273 -0.251 -0.59 0.05 0.0605 0.17 -0.387 -0.36684214235377 -0.755743479159541 -0.6817 -0.6999 1057044 ACon1_001466 COc1ccc(cc1O)c2oc3cc(O)cc(O)c3c(=O)c2OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 J09 compound treatment -0.136 -0.114 -0.27 -0.143 -0.132 -0.36 0.0 0.0201578576462297 0.0415278609273661 -0.3415 -0.7513 3615018 ACon1_001467 O[C@@H]1CO[C@@H](OC(CCCCc2ccc(O)cc2)CCc3ccc(O)cc3)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 J10 compound treatment -0.19 -0.168 -0.4 0.238 0.249 0.68 0.438 0.45815785764623 0.94386596676216 0.7106 0.5775 3615022 ACon1_001468 COC(=O)c1c(C)cc2CC3(Oc2c(C)c1=O)C(C)CCC4C3(C)C=CC(=O)OC4(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 J11 compound treatment -0.391 -0.369 -0.87 -0.28 -0.269 -0.74 -0.114 -0.0938421423537703 -0.193327262509087 -1.0407 -0.8989 3615023 ACon1_001469 CC1CCC2C(C)(C)CCCC2(C)C1(O)/C=C/C(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 J12 compound treatment -0.25 -0.228 -0.54 -0.19 -0.179 -0.49 0.049 0.0691578576462297 0.142474361351806 -0.5126 -0.6899 2060335 ACon1_001470 Oc1ccc2C3Oc4cc5OCOc5cc4C3COc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 J13 compound treatment -0.39 -0.368 -0.87 0.125 0.136 0.37 0.115 0.13515785764623 0.278443117025543 -0.1245 -0.1266 3615027 ACon1_001471 C[C@H]1[C@H]2OC3=C(C(=O)OC3(C)O)C(=O)[C@]1(C)[C@H]4CCCC[C@]4(O)[C@H]2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 J14 compound treatment -0.154 -0.132 -0.31 0.04 0.0505 0.14 0.033 0.0531578576462297 0.109512238764234 -0.0363 -0.1015 3615031 ACon1_001472 C1Oc2cc3CCNC4Cc5ccccc5-c(c2O1)c43 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 J15 compound treatment -0.045 -0.0233 -0.05 -0.091 -0.0805 -0.22 -0.233 -0.21284214235377 -0.438483049254157 -0.4125 -0.8348 3557473 ACon1_001473 CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(CO)COP(=O)(O)OCC[N+](C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 J16 compound treatment -0.08 -0.0583 -0.14 0.0 0.0105 0.03 0.031 0.0511578576462297 0.105391973440788 -0.0017 -0.0095 1093674 ACon1_001474 COc1ccc(Cc2nccc3cc(O)c(OC)cc23)cc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 J17 compound treatment 0.0 0.0217 0.05 0.3 0.311 0.85 -0.25 -0.22984214235377 -0.473505304503453 0.2487 0.2545 3615035 ACon1_001475 CCCCCCCCCC(O)C(C)C(O)C(CO)/C=C(\C)/C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 J18 compound treatment 0.095 0.117 0.27 0.053 0.0635 0.17 0.276 0.29615785764623 0.61012447556299 0.6115 0.8844 1014127 ACon1_001476 COC(=O)C1=COC(C)C2CN3CCc4c([nH]c5cc(OC)ccc45)C3CC21 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 J19 compound treatment -0.381 -0.359 -0.85 -0.3 -0.289 -0.8 -0.379 -0.35884214235377 -0.739262417865755 -1.3741 -0.9985 3615039 ACon1_001477 COC(=O)c1cc(O)c(O)c(O)c1c2c(O)c(O)c3oc(=O)c4cc(O)c(O)c5oc(=O)c2c3c45 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 J20 compound treatment -0.045 -0.0233 -0.05 0.0 0.0105 0.03 0.031 0.0511578576462297 0.105391973440788 0.0459 0.375 3615041 ACon1_001478 CCC1C2C34CC[N+]2([O-])CCC1C(=C4Nc5c3cccc5OC)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 J21 mock treatment -0.304 -0.282 -0.66 -0.1 -0.0895 -0.25 -0.275 -0.25484214235377 -0.525008621046535 -0.8285 -0.9398 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 J22 mock treatment -0.182 -0.16 -0.38 -0.19 -0.179 -0.49 -0.234 -0.21384214235377 -0.44054318191588 -0.7568 -0.9942 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 J23 compound treatment -0.087 -0.0653 -0.15 0.143 0.154 0.42 0.3 0.32015785764623 0.659567659444348 0.5356 0.6713 3615043 ACon1_001479 CCCC(O)c1c(O)cccc1C/2(O)CC(=O)C\C2=C/C(O)CC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 J24 compound treatment 0.043 0.0647 0.15 0.05 0.0605 0.17 0.225 0.24515785764623 0.505057709815103 0.4755 0.8597 3615046 ACon1_001480 COC1OC2C(N(C)CCc3cc4OCOc4cc23)c5ccc6OCOc6c15 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 K01 compound treatment -0.474 -0.452 -1.06 -0.171 -0.16 -0.44 -0.208 -0.18784214235377 -0.386979732711075 -1.0923 -0.899 3559758 ACon1_001481 CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c3ccnc4ccc(OC)cc34 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 K02 compound treatment -0.071 -0.0493 -0.12 0.043 0.0535 0.15 0.027 0.0471578576462297 0.0971514427938945 0.074 0.3506 3559087 ACon1_001482 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]3[C@@H]1[C@@H](C[C@]3(C)OC(=O)C)OC(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 K03 compound treatment 0.042 0.0637 0.15 -0.045 -0.0345 -0.09 -0.162 -0.14184214235377 -0.292213630271804 -0.1369 -0.4007 3559128 ACon1_001483 C[N+](C)(C)C(Cc1ccccc1)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 K04 compound treatment -0.13 -0.108 -0.25 -0.167 -0.156 -0.43 0.111 0.13115785764623 0.27020258637865 -0.2394 -0.4213 3558370 ACon1_001484 CC(=O)OCC1=C[C@H](O)[C@H]2[C@@H]1[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C2C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 K05 compound treatment -0.591 -0.569 -1.34 -0.519 -0.508 -1.4 -0.289 -0.26884214235377 -0.55385047831066 -1.8997 -0.9437 3559003 ACon1_001485 COc1ccc(CC2C(Cc3ccc4OCOc4c3)COC2=O)cc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 K06 compound treatment -0.2 -0.178 -0.42 -0.227 -0.216 -0.59 0.214 0.23415785764623 0.482396250536147 -0.3071 -0.3517 3553192 ACon1_001486 CC(=CCc1c(O)cc2oc3c(CC=C(C)C)c(O)c(O)c(CC=C(C)C)c3c(=O)c2c1O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 K07 mock treatment -0.306 -0.284 -0.67 -0.192 -0.181 -0.5 -0.125 -0.10484214235377 -0.215988721788043 -0.7988 -0.9269 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 K08 mock treatment 0.462 0.484 1.14 0.073 0.0835 0.23 0.0 0.0201578576462297 0.0415278609273661 0.8134 0.7003 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 K09 compound treatment -0.346 -0.324 -0.76 0.0 0.0105 0.03 -0.091 -0.0708421423537703 -0.145944211289452 -0.5081 -0.6535 3554961 ACon1_001487 COc1cc(O)c(C(=O)c2c(C)cc(O)cc2OC)c(O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 K10 compound treatment -0.04 -0.0183 -0.04 0.083 0.0935 0.26 -0.056 -0.0358421423537703 -0.0738395681291373 0.0809 0.2985 3558843 ACon1_001488 COc1cc2c(ccc3cc(OC)c(OC)c(O)c32)cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 K11 compound treatment 0.138 0.16 0.38 -0.042 -0.0315 -0.09 0.097 0.11715785764623 0.241360729114524 0.3063 0.6736 1254 ACon1_001489 O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3ccc(O)c(O)c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 K12 compound treatment 0.29 0.312 0.73 0.2 0.211 0.58 0.229 0.24915785764623 0.513298240461996 1.0536 0.9887 3557313 ACon1_001490 C[C@H]1CC[C@@H]2[C@H]([C@@H](C)C=C[C@H]2C1)C(=O)c3c(O)c(c[nH]c3=O)[C@]4(O)CC[C@@H](O)[C@H]5O[C@H]54 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 K13 compound treatment 0.702 0.724 1.7 0.292 0.303 0.83 0.435 0.45515785764623 0.93768556877699 2.0042 0.9481 3555009 ACon1_001491 COc1cc(OC)c2c(O)c3CO[C@@H](C)[C@@H](O)c3c(c4c5[C@H](O)[C@H](C)OCc5c(O)c6c(OC)cc(OC)cc46)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 K14 compound treatment -0.114 -0.0923 -0.22 0.348 0.359 0.99 0.184 0.20415785764623 0.420592270684449 0.6862 0.6278 3559158 ACon1_001492 Cc1ccc2C(=O)c3cc(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)ccc3C(=O)c2c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 K15 mock treatment 0.0 0.0217 0.05 0.087 0.0975 0.27 -0.167 -0.14684214235377 -0.302514293580421 0.0095 0.0233 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 K16 mock treatment -0.042 -0.0203 -0.05 0.083 0.0935 0.26 0.29 0.31015785764623 0.638966332827116 0.4897 0.7093 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 K17 compound treatment -0.091 -0.0693 -0.16 -0.091 -0.0805 -0.22 -0.229 -0.20884214235377 -0.430242518607264 -0.4702 -0.9211 3552826 ACon1_001493 C[C@]1(CO)CCC[C@@]2(C)C1[C@H](O)CC3=C2COC3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 K18 compound treatment -0.12 -0.0983 -0.23 -0.103 -0.0925 -0.25 -0.057 -0.0368421423537703 -0.0758997007908606 -0.3241 -0.9209 3559193 ACon1_001494 CC(C)C[C@](CC(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=O)OCc4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 K19 compound treatment -0.081 -0.0593 -0.14 -0.167 -0.156 -0.43 -0.029 -0.0088421423537703 -0.0182159862626089 -0.3393 -0.7501 3557988 ACon1_001495 OC[C@H]1O[C@@H](Oc2cc(O)c3c(=O)c(coc3c2)c4ccc(O)cc4)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 K20 compound treatment -0.24 -0.218 -0.51 0.267 0.278 0.76 0.067 0.0871578576462297 0.179556749262825 0.2474 0.2641 3557832 ACon1_001496 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@H]2OC(=O)/C=C/c5ccc(O)c(O)c5)[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 K21 compound treatment -0.038 -0.0163 -0.04 -0.208 -0.197 -0.54 -0.118 -0.0978421423537703 -0.20156779315598 -0.4518 -0.7789 3557515 ACon1_001497 OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 K22 compound treatment -1.074 -1.05 -2.48 -0.826 -0.815 -2.24 -1.0 -0.97984214235377 -2.01860480079591 -3.8884 -0.9966 3559214 ACon1_001498 CC/C=C\C=C\1/C(CCCCCCCC(=O)O)C=CC1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 K23 mock treatment 0.042 0.0637 0.15 -0.04 -0.0295 -0.08 -0.657 -0.63684214235377 -1.31197929782483 -0.7177 -0.5425 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 K24 mock treatment -0.094 -0.0723 -0.17 0.125 0.136 0.37 -0.056 -0.0358421423537703 -0.0738395681291373 0.0741 0.1782 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 L01 compound treatment 0.029 0.0507 0.12 0.0 0.0105 0.03 0.294 0.31415785764623 0.647206863474009 0.4592 0.6971 3552939 ACon1_001499 C[C@H](O)c1nc2ccccc2c(=O)[nH]1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 L02 compound treatment -0.37 -0.348 -0.82 -0.303 -0.292 -0.8 -0.378 -0.35784214235377 -0.737202285204032 -1.3627 -0.999 3615055 ACon1_001500 CC/C=C/c1ccc(C)cc1CCCCCC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 L03 compound treatment -0.074 -0.0523 -0.12 -0.148 -0.137 -0.38 -0.219 -0.19884214235377 -0.409641191990031 -0.5257 -0.9212 3559801 ACon1_001501 C[C@@H]1[C@H]2[C@H](OC1=O)[C@H]3C(=CC(=O)C3=C(C)C[C@@H]2O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 L04 compound treatment -0.276 -0.254 -0.6 -0.167 -0.156 -0.43 -0.259 -0.23884214235377 -0.492046498458962 -0.8777 -0.9907 3615060 ACon1_001502 COc1cc(O)c(CC=C(C)C)c(/C=C/c2ccc(OC)c(O)c2)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 L05 compound treatment -0.12 -0.0983 -0.23 0.2 0.211 0.58 -0.042 -0.0218421423537703 -0.0449977108650115 0.1745 0.2793 3615064 ACon1_001503 COc1cc(CCC(=O)N2CCC=CC2=O)cc(OC)c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 L06 compound treatment -0.029 -0.00735 -0.02 0.136 0.147 0.4 -0.212 -0.19184214235377 -0.395220263357968 -0.0057 -0.0101 3615066 ACon1_001504 CCCC1=C(/C=C/C(=O)O)C(=O)C(O1)C(C)(C)C2OC(=C(/C=C/C(=O)O)C2=O)CCC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 L07 mock treatment 0.087 0.109 0.26 0.0 0.0105 0.03 0.023 0.0431578576462297 0.0889109121470014 0.2156 0.7923 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 L08 mock treatment -0.071 -0.0493 -0.12 0.0 0.0105 0.03 -0.1 -0.0798421423537703 -0.164485405244961 -0.1453 -0.7142 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 L09 compound treatment 0.034 0.0557 0.13 -0.037 -0.0265 -0.07 -0.034 -0.0138421423537703 -0.0285166495712253 0.0172 0.1125 2113350 ACon1_001505 COc1cc(CC(C)C(C)Cc2ccc(O)c(OC)c2)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 L10 compound treatment 0.0 0.0217 0.05 0.16 0.171 0.47 0.237 0.25715785764623 0.529779301755782 0.6058 0.8543 3615071 ACon1_001506 COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\C)/C1CC(=O)OC[C@@H]3[C@H](C)[C@H](C[C@H]3C(CO)CO)OC(=O)CC4\C(=C\C)\C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)OC=C4C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 L11 compound treatment -0.107 -0.0853 -0.2 -0.231 -0.22 -0.61 -0.189 -0.16884214235377 -0.347837212138333 -0.6665 -0.917 3615072 ACon1_001507 CC1CC(=O)[C@]2(C)CC[C@]3(C)C(=C(O)C(O)C4[C@@]5(C)CC[C@H](O)C(C)(C5CC[C@]43C)C(=O)O)C2C1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 L12 compound treatment 0.0 0.0217 0.05 -0.031 -0.0205 -0.06 -0.073 -0.0528421423537703 -0.108861823378433 -0.0659 -0.4966 3557524 ACon1_001508 OC1COC(OCC2OC(OCc3ccccc3)C(O)C(O)C2O)C(O)C1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 L13 compound treatment -0.771 -0.749 -1.76 -0.821 -0.81 -2.23 -0.536 -0.51584214235377 -1.06270324575631 -2.917 -0.9619 3615077 ACon1_001509 CC1CCC2C(C)(C)CCCC2(C)C1(O)C/C=C(\CCOC(=O)C)/COC(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 L14 compound treatment -0.037 -0.0153 -0.04 -0.033 -0.0225 -0.06 0.088 0.10815785764623 0.222819535159014 0.0722 0.3084 3615080 ACon1_001510 CCC(O)CC1CCCC(CC(O)c2ccccc2)N1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 L15 mock treatment -0.346 -0.324 -0.76 -0.324 -0.313 -0.86 -0.207 -0.18684214235377 -0.384919600049352 -1.16 -0.9561 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 L16 mock treatment -0.154 -0.132 -0.31 1.0 1.01 2.78 -0.143 -0.12284214235377 -0.253071109699062 1.2773 0.4553 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 L17 compound treatment -0.037 -0.0153 -0.04 0.08 0.0905 0.25 0.074 0.0941578576462297 0.193977677894888 0.2348 0.7394 3615082 ACon1_001511 C[C@H]1CC[C@@H]2N(C1)C[C@H]3[C@@H]4C[C@]5(O[C@@]6(O)[C@H]7C[C@@H](O)[C@H]5[C@]4(O)[C@@H](O)[C@H](O)[C@@H]3[C@]2(C)O)[C@@]7(C)CC[C@@H]6O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 L18 compound treatment 0.125 0.147 0.34 -0.156 -0.145 -0.4 -0.108 -0.0878421423537703 -0.180966466538748 -0.136 -0.2438 3615084 ACon1_001512 CCN1C[C@]2(C)CC[C@H](OC)[C@]3([C@@H]4C[C@H]5[C@H](O)[C@@H]4[C@@](C[C@@H]5OC)(OC)C6[C@@H](OC(=O)C)C32)[C@@H]61 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 L19 compound treatment 0.04 0.0617 0.15 -0.045 -0.0345 -0.09 0.044 0.0641578576462297 0.13217369804319 0.1054 0.4837 3615086 ACon1_001513 CC(C)C1NC(=O)C(C)NC(=O)CCCNC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(C)NC(=O)C(NC(=O)C(NC1=O)C(C)c4ccccc4)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 L20 compound treatment -0.276 -0.254 -0.6 -0.042 -0.0315 -0.09 -0.167 -0.14684214235377 -0.302514293580421 -0.57 -0.8432 1050697 ACon1_001514 CC(C)C(O)(C(C)O)C(=O)OCC1=CCN2CCC(O)C21 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 L21 compound treatment 0.333 0.355 0.83 0.0 0.0105 0.03 0.161 0.18115785764623 0.373209219464813 0.7139 0.7807 3615088 ACon1_001515 C[C@@H]1O[C@@H](O[C@H]2[C@H](C)O[C@@H](OC(=O)[C@@]34CCC(C)(C)C[C@H]4C5=CCC6[C@@]7(C)C[C@H](O)[C@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)[C@H]8O)[C@@](C)(CO)C7CC[C@@]6(C)[C@]5(C)C[C@H]3O)[C@H](O[C@@H]%11O[C@@H](CO)[C@H](O)[C@H]%11O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 L22 compound treatment 0.037 0.0587 0.14 -0.192 -0.181 -0.5 -0.361 -0.34084214235377 -0.702180029954736 -0.6136 -0.7035 3615092 ACon1_001516 COc1cc2CCN(C)C3c4c(CC3(O)c2cc1O)ccc5OCOc54 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 L23 mock treatment -0.593 -0.571 -1.34 -0.24 -0.229 -0.63 -0.486 -0.46584214235377 -0.959696612670145 -1.6941 -0.9583 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 L24 mock treatment -0.029 -0.00735 -0.02 -0.214 -0.203 -0.56 -0.024 -0.0038421423537703 -0.00791532295399254 -0.3373 -0.603 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 M01 compound treatment -0.063 -0.0413 -0.1 -0.36 -0.349 -0.96 -0.034 -0.0138421423537703 -0.0285166495712253 -0.627 -0.6494 3553702 ACon1_001517 CC(CCC1(C)C(C)CCC2(CO)C1CCC=C2CO)CC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 M02 compound treatment -0.36 -0.338 -0.8 -0.043 -0.0325 -0.09 -0.143 -0.12284214235377 -0.253071109699062 -0.6571 -0.7823 3559098 ACon1_001518 COc1c(O)cc(cc1O)[C@@H]2Oc3cc(O)cc(O)c3C[C@@H]2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 M03 compound treatment 0.038 0.0597 0.14 0.182 0.193 0.53 -0.364 -0.34384214235377 -0.708360427939906 -0.0225 -0.0251 3559053 ACon1_001519 C[C@@H]1O[C@@H](O[C@@H]2[C@@H]3O[C@]3(CO)[C@@H]4[C@H]2C=CO[C@H]4O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H](O)[C@H]1OC(=O)/C=C/c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 M04 compound treatment 0.0 0.0217 0.05 0.316 0.327 0.9 -0.345 -0.32484214235377 -0.669217907367164 0.1611 0.1437 3559037 ACon1_001520 COc1cc(ccc1O)C(=O)O[C@@H]2[C@@H]3O[C@]3(CO)[C@@H]4[C@H]2C=CO[C@H]4O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 M05 compound treatment 0.222 0.244 0.57 0.095 0.106 0.29 -0.185 -0.16484214235377 -0.33959668149144 0.3023 0.416 3554112 ACon1_001521 CCC(C)/C=C/C1=CC2=C(Cl)C(=O)C3(C)OC(=O)C(C3C2=CO1)C(=O)C(C)C(C)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 M06 compound treatment 0.0 0.0217 0.05 0.2 0.211 0.58 -0.033 -0.0128421423537703 -0.026456516909502 0.3481 0.5988 3559185 ACon1_001522 C[C@]12C[C@H](OC(=O)C2CC[C@]3(C)[C@H]1[C@@H]4OC(=O)[C@@]3(O)C=C4)c5ccoc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 M07 compound treatment 0.16 0.182 0.43 -0.053 -0.0425 -0.12 -0.037 -0.0168421423537703 -0.0346970475563951 0.1593 0.3586 3559057 ACon1_001523 COc1ccc(/C=C/C(=O)O[C@H]2[C@H](C)O[C@@H](O[C@@H]3[C@@H]4O[C@]4(CO)[C@@H]5[C@H]3C=CO[C@H]5O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@@H]2O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 M08 compound treatment 0.087 0.109 0.26 -0.042 -0.0315 -0.09 0.172 0.19215785764623 0.395870678743769 0.3262 0.6809 3557382 ACon1_001524 CC(=O)N(O)CCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 M09 mock treatment -0.217 -0.195 -0.46 -0.048 -0.0375 -0.1 0.313 0.33315785764623 0.686349384046751 0.0715 0.0859 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 M10 mock treatment -0.083 -0.0613 -0.14 0.0 0.0105 0.03 -0.032 -0.0118421423537703 -0.0243963842477787 -0.0807 -0.5407 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 M11 compound treatment -0.182 -0.16 -0.38 -0.55 -0.539 -1.48 -0.767 -0.74684214235377 -1.53859389061439 -1.9619 -0.9043 3553353 ACon1_001525 CC(=O)OC/1C\C=C(/C)\CC(OC(=O)/C(=C\CO)/C)C2C(OC(=O)C2=C)\C=C1/CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 M12 compound treatment 0.48 0.502 1.18 0.048 0.0585 0.16 0.343 0.36315785764623 0.748153363898449 1.2062 0.8576 3558922 ACon1_001526 C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@@](C)(C5CC[C@]43C)C(=O)O)C2[C@]1(C)O)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 M13 mock treatment 0.016 0.0377 0.09 0.08 0.0905 0.25 0.0 0.0201578576462297 0.0415278609273661 0.2188 0.8183 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 M14 mock treatment 0.04 0.0617 0.15 0.087 0.0975 0.27 -0.107 -0.0868421423537703 -0.178906333877024 0.1352 0.3826 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 M15 compound treatment -0.042 -0.0203 -0.05 -0.087 -0.0765 -0.21 -0.167 -0.14684214235377 -0.302514293580421 -0.3236 -0.8712 3554846 ACon1_001527 COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)NC(C)C(=O)O)c(O)c3)c(OC)c2)c(OC)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 M16 compound treatment -0.077 -0.0553 -0.13 -0.048 -0.0375 -0.1 0.25 0.27015785764623 0.556561026358185 0.1867 0.3215 3558380 ACon1_001528 COc1cc(CCOC2OC(CO)C(OC(=O)/C=C/c3ccc(O)c(OC)c3)C(OC4OC(C)C(O)C(O)C4O)C2O)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 M17 compound treatment 0.08 0.102 0.24 -0.211 -0.2 -0.55 0.231 0.25115785764623 0.517418505785442 0.1188 0.1499 3554709 ACon1_001529 COC(=O)c1cc(O)cc(OC)c1Oc2cc(C)cc(O)c2C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 M18 compound treatment -0.042 -0.0203 -0.05 -0.15 -0.139 -0.38 -0.041 -0.0208421423537703 -0.0429375782032882 -0.2737 -0.7043 3557627 ACon1_001530 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(oc4cc(O)cc(O)c4c3=O)c5ccc(O)c(O)c5)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O[C@@H]6OC[C@](O)(CO)[C@H]6O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 M19 compound treatment -0.136 -0.114 -0.27 -0.053 -0.0425 -0.12 0.222 0.24215785764623 0.498877311829933 0.0654 0.113 3552018 ACon1_001531 C/C=C(/C)\C(=O)O[C@H]1C=C(C)C[C@H](OC(=O)c2ccc(O)cc2)C3[C@@](O)(CC[C@@]31C)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 M20 compound treatment 0.273 0.295 0.69 -0.167 -0.156 -0.43 -0.074 -0.0538421423537703 -0.110921956040156 0.088 0.1069 3558024 ACon1_001532 C[C@@H]1O[C@@H](O[C@@H]2[C@@H]3O[C@]3(CO)[C@@H]4[C@H]2C=CO[C@H]4O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](OC(=O)/C=C/c6ccc(O)cc6)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 M21 compound treatment 0.0 0.0217 0.05 0.2 0.211 0.58 0.094 0.11415785764623 0.235180331129354 0.4992 0.7967 3553253 ACon1_001533 CC(=O)Cc1cc(=O)c2c(C)cc(O)c(C3OC(CO)C(O)C(O)C3O)c2o1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 M22 compound treatment 0.045 0.0667 0.16 0.0 0.0105 0.03 0.143 0.16315785764623 0.336126831553794 0.3013 0.8099 3559206 ACon1_001534 CC1(C)C(O)CCC2(C)C3CCC4CC3(CC4(O)CO)CCC12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 M23 compound treatment -0.043 -0.0213 -0.05 -0.045 -0.0345 -0.09 -0.054 -0.0338421423537703 -0.0697193028056908 -0.1239 -0.9691 3559039 ACon1_001535 COc1cc(/C=C/C(=O)O[C@@H]2[C@@H]3O[C@]3(CO)[C@@H]4[C@H]2C=CO[C@H]4O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 M24 compound treatment -0.04 -0.0183 -0.04 0.0 0.0105 0.03 0.156 0.17615785764623 0.362908556156197 0.2013 0.5492 3553939 ACon1_001536 CC1=CC(=O)C2C(C)(C)CC(O)CC2(C)C1(O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 N01 compound treatment -0.962 -0.94 -2.21 0.042 0.0525 0.14 0.034 0.0541578576462297 0.111572371425957 -1.1294 -0.5088 1037131 ACon1_001537 Cc1cc(C)c(O)c(c1)C(=O)CC2CC(=O)NC(=O)C2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 N02 compound treatment -0.731 -0.709 -1.67 -0.231 -0.22 -0.61 -0.5 -0.47984214235377 -0.988538469934271 -1.8839 -0.9271 3615103 ACon1_001538 CC1CC(O)CC(C)(C)C1(O)/C=C/C(CO)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 N03 compound treatment 0.13 0.152 0.36 0.143 0.154 0.42 0.091 0.11115785764623 0.228999933144184 0.5818 0.9727 3559788 ACon1_001539 CC(C)[C@@H]1CC[C@@](C)(O)[C@@H]2C[C@H](O)[C@@H]([C@H]21)C(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 N04 compound treatment -0.038 -0.0163 -0.04 -0.042 -0.0315 -0.09 0.0 0.0201578576462297 0.0415278609273661 -0.0481 -0.4658 3615108 ACon1_001540 CC(C)(O)CCC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4C(C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 N05 compound treatment -0.154 -0.132 -0.31 -0.05 -0.0395 -0.11 -0.229 -0.20884214235377 -0.430242518607264 -0.4907 -0.9054 3069522 ACon1_001541 COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 N06 compound treatment -0.043 -0.0213 -0.05 -0.045 -0.0345 -0.09 -0.034 -0.0138421423537703 -0.0285166495712253 -0.1001 -0.9028 3615112 ACon1_001542 CCCC(O)c1ccc(C)cc1CCCCCC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 N07 compound treatment 0.045 0.0667 0.16 0.1 0.111 0.3 0.139 0.15915785764623 0.327886300906901 0.4552 0.961 3615113 ACon1_001543 Cc1cc(C(=O)Oc2c(C)cc(C(=O)O)c(O)c2C)c(O)c(C)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 N08 compound treatment 0.091 0.113 0.27 0.15 0.161 0.44 0.129 0.14915785764623 0.307284974289669 0.5851 0.9762 3559245 ACon1_001544 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c3c(O)cc4oc(cc(=O)c4c3O)c5ccc(O)cc5)[C@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 N09 mock treatment -0.167 -0.145 -0.34 0.048 0.0585 0.16 -0.184 -0.16384214235377 -0.337536548829716 -0.2994 -0.5909 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 N10 mock treatment 0.091 0.113 0.27 -0.095 -0.0845 -0.23 0.44 0.46015785764623 0.947986232085607 0.5663 0.56 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 N11 compound treatment 0.042 0.0637 0.15 -0.087 -0.0765 -0.21 -0.119 -0.0988421423537703 -0.203627925817704 -0.1524 -0.4637 3615116 ACon1_001545 COC(/C=C/CC\C=C\C(=O)O)C(O)C(C)C(O)/C(=C/C(C)C(=O)CCCC1CC(=O)NC(=O)C1)/C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 N12 compound treatment -0.042 -0.0203 -0.05 0.0 0.0105 0.03 -0.452 -0.43184214235377 -0.889652102171554 -0.5245 -0.5884 3615120 ACon1_001546 CCCC[C@H](O)[C@@H]1CC(=CC(=O)O1)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 N13 mock treatment -0.119 -0.0973 -0.23 -0.13 -0.119 -0.33 0.143 0.16315785764623 0.336126831553794 -0.1277 -0.2443 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 N14 mock treatment 0.077 0.0987 0.23 0.0 0.0105 0.03 0.133 0.15315785764623 0.315525504936562 0.3329 0.8476 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 N15 compound treatment 0.087 0.109 0.26 -0.167 -0.156 -0.43 0.241 0.26115785764623 0.538019832402675 0.21 0.2859 3615123 ACon1_001547 COC(=O)c1cccc(O)c1C(=O)c2c(O)cc(C)cc2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 N16 compound treatment 0.038 0.0597 0.14 -0.091 -0.0805 -0.22 0.242 0.26215785764623 0.540079965064398 0.2652 0.4418 3615126 ACon1_001548 COc1ccc(cc1Cl)C(=O)NCCc2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 N17 compound treatment -0.292 -0.27 -0.64 -0.524 -0.513 -1.41 -0.333 -0.31284214235377 -0.644496315426484 -1.5538 -0.9269 3615128 ACon1_001549 COc1cc(OC)c(cc1OC)c2coc3c4C=CC(C)(C)Oc4c(OC)cc3c2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 N18 compound treatment 0.143 0.165 0.39 -0.286 -0.275 -0.76 0.346 0.36615785764623 0.754333761883619 0.2222 0.1955 2259 ACon1_001550 CN1CCc2cc3OCOc3cc2C(=O)Cc4ccc5OCOc5c4C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 N19 compound treatment -0.238 -0.216 -0.51 -0.333 -0.322 -0.89 -0.333 -0.31284214235377 -0.644496315426484 -1.1775 -0.9747 3615132 ACon1_001551 COc1ccc2C[C@@H]3[C@H](COC3=O)[C@H](OC(=O)/C(=C\C)/C)c4cc(OC)c(OC)cc4-c2c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 N20 compound treatment 0.095 0.117 0.27 0.143 0.154 0.42 -0.194 -0.17384214235377 -0.358137875446949 0.1953 0.3161 3615136 ACon1_001552 CC(O)c1cncc2c(=O)n3CCc4c([nH]c5ccccc45)-c3cc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 N21 compound treatment -0.136 -0.114 -0.27 -0.409 -0.398 -1.09 0.053 0.0731578576462297 0.1507148919987 -0.7004 -0.6158 3615138 ACon1_001553 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2OC(=O)[C@@]34CCC(C)(C)C[C@H]4C5=CCC6[C@@]7(C)C[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)C7[C@H](O)C[C@@]6(C)[C@]5(C)CC3)[C@H](O)[C@H](O)[C@H]1O[C@@H]9OC[C@@H](O)[C@H](O[C@@H]%10OC[C@](O)(CO)[C@H]%10O)[C@H]9O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 N22 compound treatment -0.045 -0.0233 -0.05 -0.045 -0.0345 -0.09 -0.17 -0.14984214235377 -0.308694691565591 -0.2646 -0.8079 3615141 ACon1_001554 C/C=C(/C)\C(=O)OC1CCN2CC=C(COC(=O)C(O)(C(C)O)C(C)(C)O)C12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 N23 compound treatment -0.273 -0.251 -0.59 -0.273 -0.262 -0.72 0.243 0.26315785764623 0.542140097726122 -0.4447 -0.4123 3614951 ACon1_001555 Cc1cc(O)c2C(=O)C3=C(C(O)C(O)C(O)C3O)C(=O)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 N24 compound treatment 0.042 0.0637 0.15 0.15 0.161 0.44 -0.024 -0.0038421423537703 -0.00791532295399254 0.3366 0.7224 3615144 ACon1_001556 CO/C=C(/C1CC2N(CCC23C(=O)Nc4ccccc43)CC1C=C)\C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 O01 compound treatment -0.044 -0.0223 -0.05 0.19 0.201 0.55 -0.207 -0.18684214235377 -0.384919600049352 0.0656 0.0972 3559328 ACon1_001557 CC1OC1(C)C(=O)O[C@@H]2CC[C@]3(C)CC(=O)C(=C(C)C)C[C@H]3[C@]2(C)OC(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 O02 compound treatment -0.037 -0.0153 -0.04 0.304 0.315 0.86 0.026 0.0461578576462297 0.0950913101321712 0.5331 0.6125 3559070 ACon1_001558 C[C@@H]1C[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@]5(C)[C@H](CCC=C5C)[C@@]1(C)CC[C@](C)(O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)C=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 O03 compound treatment -0.043 -0.0213 -0.05 0.0 0.0105 0.03 0.057 0.0771578576462297 0.158955422645593 0.0795 0.4699 1093459 ACon1_001559 COc1cc(CC2COC(=O)C2(O)Cc3ccc(O)c(OC)c3)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 O04 compound treatment -0.042 -0.0203 -0.05 -0.077 -0.0665 -0.18 -0.184 -0.16384214235377 -0.337536548829716 -0.3279 -0.848 3559095 ACon1_001560 C/C=C(/C)\C(=O)O[C@H]1C[C@]2(C)O[C@@H]2[C@H]3O[C@H]3C(=C)[C@@H](O)[C@H]4OC(=O)C(=C)[C@@H]41 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 O05 compound treatment 0.042 0.0637 0.15 0.4 0.411 1.13 0.182 0.20215785764623 0.416472005361002 0.9782 0.8072 3558913 ACon1_001561 OC(=O)C[C@](O)(Cc1ccc(O)cc1)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 O06 compound treatment -0.417 -0.395 -0.93 -0.286 -0.275 -0.76 -0.343 -0.32284214235377 -0.665097642043717 -1.3579 -0.9903 3559222 ACon1_001562 COc1c(O)cc(cc1O)c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]4O[C@@H](C)[C@H](OC(=O)C)[C@@H](O)[C@H]4O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 O07 compound treatment -0.03 -0.00835 -0.02 0.091 0.102 0.28 0.229 0.24915785764623 0.513298240461996 0.4461 0.7632 3557351 ACon1_001563 C[C@@H](OC(=O)C)[C@@H]1[C@]23O[C@@]3([C@H](O)c4c(O)c(ccc4C2=O)c5ccc6C(=O)[C@@]78O[C@@]8([C@H](O)c6c5O)C(=O)C[C@](C)(O)[C@@H]7[C@@H](C)OC(=O)C)C(=O)C[C@]1(C)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 O08 compound treatment -0.08 -0.0583 -0.14 -0.045 -0.0345 -0.09 -0.229 -0.20884214235377 -0.430242518607264 -0.3823 -0.8285 3559212 ACon1_001564 CC(C)C(C)(O)C(=O)OCC1=CCN2CCC(O)C21 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 O09 compound treatment 0.0 0.0217 0.05 0.087 0.0975 0.27 0.273 0.29315785764623 0.60394407757782 0.5328 0.804 3615151 ACon1_001565 C[C@@H]1C2[C@H](CC3[C@@H]4CC=C5C[C@H](CC[C@]5(C)C4CC[C@]23C)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)O[C@@]91CC[C@@](C)(CO[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)O9 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 O10 compound treatment -0.032 -0.0103 -0.02 0.292 0.303 0.83 -0.105 -0.0848421423537703 -0.174786068553578 0.365 0.4295 3557334 ACon1_001566 CC(C)(C=C)[C@]12C[C@@H]3N([C@@H]2Nc4ccccc41)C(=O)/C(=C/c5cnc[nH]5)/NC3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 O11 mock treatment -0.321 -0.299 -0.7 -0.115 -0.104 -0.29 0.059 0.0791578576462297 0.163075687969039 -0.4781 -0.6148 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 O12 mock treatment -0.054 -0.0323 -0.08 -0.08 -0.0695 -0.19 -0.2 -0.17984214235377 -0.370498671417289 -0.368 -0.8687 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 O13 compound treatment 0.776 0.798 1.88 0.13 0.141 0.39 -0.04 -0.0198421423537703 -0.0408774455415649 1.2827 0.6694 3554512 ACon1_001567 CO[C@H]1/C=C/C=C(\C)/C[C@H](C)[C@H](O)[C@H](C)/C=C(\C)/C=C(\OC)/C(=O)O[C@@H]1[C@@H](C)[C@@H](O)[C@H](C)C(=O)\C=C\[C@H](C)[C@H](O)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 O14 compound treatment -0.286 -0.264 -0.62 0.13 0.141 0.39 -0.205 -0.18484214235377 -0.380799334725905 -0.3559 -0.4314 3180421 ACon1_001568 COc1ccc2[C@@H]3COc4cc(O)ccc4[C@@H]3Oc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 O15 compound treatment -0.261 -0.239 -0.56 0.045 0.0555 0.15 -0.243 -0.22284214235377 -0.45908437587139 -0.502 -0.6763 3557322 ACon1_001569 CC/C=C/C=C/1\CO[C@@]2(CC[C@@H](CO)O2)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 O16 compound treatment 0.043 0.0647 0.15 -0.04 -0.0295 -0.08 0.063 0.0831578576462297 0.171316218615932 0.14 0.5762 3557362 ACon1_001570 CC(=O)c1nc2ccccc2c(=O)[nH]1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 O17 compound treatment 0.045 0.0667 0.16 -0.087 -0.0765 -0.21 -0.033 -0.0128421423537703 -0.026456516909502 -0.046 -0.1747 3553815 ACon1_001571 CC[C@H]/1CC[C@H]2O[C@@]3(CC[C@@H](C)[C@@H](C[C@H](C)O)O3)[C@H](C)[C@@H](OC(=O)/C=C/[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)C(O)[C@@H](C)C(=O)[C@@](C)(O)C(O)[C@@H](C)C\C=C\C=C1)[C@H]2C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 O18 compound treatment -0.167 -0.145 -0.34 -0.286 -0.275 -0.76 -0.073 -0.0528421423537703 -0.108861823378433 -0.6972 -0.8324 3558879 ACon1_001572 CC(CO)C(=O)O[C@H]1C/C(=C/CC/C(=C/[C@H]2OC(=O)C(=C)[C@@H]21)/CO)/C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 O19 compound treatment 0.152 0.174 0.41 -0.045 -0.0345 -0.09 -0.242 -0.22184214235377 -0.457024243209666 -0.0827 -0.1333 3554106 ACon1_001573 CCC(C)(O)C(=O)O[C@@H]1[C@H]2[C@@H](C)[C@@H](O)[C@]3(O)OC[C@]42[C@H]3[C@@]5(C)[C@H](O)C(=O)C=C(C)[C@@H]5C[C@H]4OC1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 O20 compound treatment -0.074 -0.0523 -0.12 -0.182 -0.171 -0.47 -0.152 -0.13184214235377 -0.271612303654572 -0.4999 -0.8966 3559210 ACon1_001574 C[C@@]1(CO)CCC[C@@]2(C)[C@@H]3CC[C@@H]4C[C@]3(CC4=C)CC[C@H]12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 O21 compound treatment -0.24 -0.218 -0.51 -0.652 -0.641 -1.76 -0.186 -0.16584214235377 -0.341656814153163 -1.5114 -0.8094 3558433 ACon1_001575 CC1OC(OC2C(OC3OCC(O)C(O)C3O)C(OCCc4ccc(O)c(O)c4)OC(CO)C2OC(=O)/C=C/c5ccc(O)c(O)c5)C(O)C(O)C1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 O22 compound treatment 0.063 0.0847 0.2 -0.043 -0.0325 -0.09 0.297 0.31715785764623 0.653387261459178 0.4407 0.6398 3557365 ACon1_001576 CC(=O)O[C@@H]1C[C@@]2(C)[C@]3(CO3)[C@@H]1O[C@@H]4C=C(C)C(O)[C@H](O)[C@@]42C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 O23 compound treatment -0.036 -0.0143 -0.03 0.0 0.0105 0.03 0.026 0.0461578576462297 0.0950913101321712 0.0521 0.4967 3558906 ACon1_001577 CCC(C)C(=O)OC/C=C(\C)/CC[C@H]1C(=C)C(O)CC2[C@@](C)(COC(=O)C)CC(O)C[C@]12C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 O24 compound treatment -0.083 -0.0613 -0.14 -0.12 -0.109 -0.3 -0.293 -0.27284214235377 -0.562091008957553 -0.5815 -0.8896 3557395 ACon1_001578 CC1(CO)CC(O)CC2(C)C1CCC3=C2COC3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 P01 compound treatment 0.206 0.228 0.54 -0.2 -0.189 -0.52 -0.25 -0.22984214235377 -0.473505304503453 -0.2647 -0.2994 1000475 ACon1_001579 O=c1ccc2cc3ccoc3cc2o1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 P02 compound treatment -0.481 -0.459 -1.08 0.143 0.154 0.42 0.146 0.16615785764623 0.342307229538964 -0.1827 -0.151 3615161 ACon1_001580 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)C(=O)O)[C@](C)(C5CC[C@]43C)C(=O)O)[C@@H]2C1)C(=O)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 P03 compound treatment 0.16 0.182 0.43 0.037 0.0475 0.13 0.143 0.16315785764623 0.336126831553794 0.5162 0.9232 3553075 ACon1_001581 C[C@H]1[C@H](O)CCC2=CC(=O)C(=C[C@]12C)C(=C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 P04 compound treatment 0.28 0.302 0.71 0.32 0.331 0.91 0.037 0.0571578576462297 0.117752769411127 1.0021 0.8649 3615165 ACon1_001582 Cc1cc(O)c(C)c2Oc3c(C)c(O)c(O)c(C)c3OC(=O)c12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 P05 compound treatment 0.125 0.147 0.34 0.167 0.178 0.49 -0.033 -0.0128421423537703 -0.026456516909502 0.4656 0.7784 3615168 ACon1_001583 Oc1cccc2C(=O)Nc3ccccc3-c4nc5ccccc5c(=O)n4-c12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 P06 compound treatment 0.2 0.222 0.52 -0.048 -0.0375 -0.1 -0.056 -0.0358421423537703 -0.0738395681291373 0.199 0.3709 3615170 ACon1_001584 CC1CC(OC=O)C2C(C)C(CCC2(C)C31CCC4(COC(=O)C4)O3)OC(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 P07 compound treatment 0.083 0.105 0.25 0.0 0.0105 0.03 0.0 0.0201578576462297 0.0415278609273661 0.1828 0.7275 3615172 ACon1_001585 COC1CC(OC2C(C)OC(CC2OC)OC3C(C)OC(CC3OC)OC4C(C)OC(CC4OC)O[C@H]5CC[C@]6(C)C7CC(OC(=O)c8ccccc8)[C@]9(C)[C@@](O)(CC[C@]9(O)[C@]7(O)CC=C6C5)C(=O)C)OC(C)C1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 P08 compound treatment 0.185 0.207 0.49 0.045 0.0555 0.15 -0.133 -0.11284214235377 -0.232469783081829 0.2346 0.4188 3615176 ACon1_001586 O[C@@H]1[C@@H](O)[C@H](Oc2c(O)c(c(O)cc2c3ccccc3)c4ccccc4)O[C@@H]([C@H]1O)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 P09 compound treatment 0.0 0.0217 0.05 -0.042 -0.0315 -0.09 0.086 0.10615785764623 0.218699269835568 0.1058 0.4396 3615180 ACon1_001587 Cc1cc2C(=O)c3ccccc3C(=O)c2cc1O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 P10 compound treatment 0.345 0.367 0.86 -0.036 -0.0255 -0.07 0.167 0.18715785764623 0.385570015435153 0.6802 0.718 3615183 ACon1_001588 CC(=O)[C@@]12C[C@@H](CC[C@@]2(C)CC[C@@H]1O)C(=C)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 P11 mock treatment -0.1 -0.0783 -0.18 -0.281 -0.27 -0.74 -0.054 -0.0338421423537703 -0.0697193028056908 -0.5757 -0.7488 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 P12 mock treatment -0.028 -0.00635 -0.01 0.259 0.27 0.74 -0.105 -0.0848421423537703 -0.174786068553578 0.3181 0.4179 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 P13 compound treatment -1.029 -1.01 -2.37 -1.333 -1.32 -3.63 -0.711 -0.69084214235377 -1.42322646155788 -4.2878 -0.9391 3615185 ACon1_001589 C[C@@H]1O[C@@H](O[C@H]2[C@H](O)CO[C@@H](O[C@H]3[C@H](C)O[C@@H](O[C@@H]4[C@@H](O)[C@@H](O)CO[C@H]4OC(=O)[C@@]56CCC(C)(C)C[C@H]6C7=CCC8[C@@]9(C)C[C@H](O)[C@H](O[C@@H]%10O[C@@H]([C@@H](O)[C@H](O)[C@H]%10O)C(=O)O)[C@@](C)(CO)C9[C@H](O)C[C@@]8(C)[C@]7(C)C[C@H]5O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 P14 compound treatment 0.966 0.988 2.32 0.036 0.0465 0.13 -0.139 -0.11884214235377 -0.244830579052169 1.2739 0.5445 3615189 ACon1_001590 COc1cc(nc(/C=N/O)c1S(=O)C)c2ccccn2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 P15 compound treatment -0.259 -0.237 -0.56 -0.042 -0.0315 -0.09 -0.115 -0.0948421423537703 -0.195387395170811 -0.4851 -0.8114 3557312 ACon1_001591 CC(O)CC1CCC(O1)C(C)C(=O)OC(C)CC2CCC(O2)C(C)C(=O)OC(C)CC3CCC(O3)C(C)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 P16 compound treatment -0.04 -0.0183 -0.04 -0.038 -0.0275 -0.08 0.0 0.0201578576462297 0.0415278609273661 -0.0445 -0.4619 3615194 ACon1_001592 CC(C)(C=C)C12CC3N(C2Nc4ccccc41)C(=O)C(Cc5c[nH]cn5)NC3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 P17 compound treatment -0.304 -0.282 -0.66 -0.208 -0.197 -0.54 -0.074 -0.0538421423537703 -0.110921956040156 -0.7608 -0.8797 3558732 ACon1_001593 O[C@H]1[C@H](O)[C@@H](COC(=O)c2cc(O)c(O)c(O)c2)O[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 P18 compound treatment -0.074 -0.0523 -0.12 0.217 0.228 0.63 4.29 4.31015785764623 3.51855520801359 2.3213 0.6492 3615196 ACon1_001594 COC(=O)C1(CO)C/2CCN(C\C2=C/C)Cc3c1[nH]c4ccccc34 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 P19 compound treatment -0.108 -0.0863 -0.2 -0.304 -0.293 -0.81 -0.187 -0.16684214235377 -0.343716946814886 -0.7813 -0.8683 3615200 ACon1_001595 C/C(=C\CCC(C)(O)C=C)/C(=O)OC1C2OC2(C)C3C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)OC=CC13O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 P20 compound treatment -0.107 -0.0853 -0.2 0.0 0.0105 0.03 -0.061 -0.0408421423537703 -0.0841402314377537 -0.1478 -0.6729 2096349 ACon1_001596 COc1cc2CCN(C)C3(Cc4ccc5OCOc5c4C3=O)c2cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 P21 compound treatment 0.074 0.0957 0.23 0.208 0.219 0.6 -0.062 -0.0418421423537703 -0.086200364099477 0.4268 0.6597 1054272 ACon1_001597 COc1ccc(cc1)c2cc(=O)c3c(O)c(OC)c(O)cc3o2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 P22 compound treatment -0.071 -0.0493 -0.12 0.111 0.122 0.33 -0.119 -0.0988421423537703 -0.203627925817704 0.0082 0.0202 1874510 ACon1_001598 CC1C2C(CC3C4CC=C5CC(O)CCC5(C)C4CCC23C)OC61CCC(C)CN6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 P23 compound treatment 0.414 0.436 1.02 0.094 0.105 0.29 0.135 0.15515785764623 0.319645770260008 0.9421 0.8477 3615206 ACon1_001599 CC1OC(O[C@H]2[C@@H](O)C[C@@]3(C)C(CC[C@]4(C)C3CC=C5[C@@H]6CC(C)(C)CC[C@@]6(CC[C@]54C)C(=O)OC7OC(C)C(OC8OCC(OC9OCC(O)C(OC%10OCC(O)C(O)C%10O)C9O)C(O)C8O)C(O)C7O)[C@]2(C)CO)C(O)C(OC%11OC(CO)C(O)C(O)C%11O)C1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2294 P24 compound treatment 11.811 11.8 4.76 4.629 4.64 4.76 6.383 6.40315785764623 3.80876065142364 7.6956 0.9949 1707947 ACon1_001600 CN1CCc2cc3OCOc3cc2C1C4OC(=O)c5c6OCOc6ccc45 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 A01 compound treatment 0.081 0.103 0.24 0.042 0.0525 0.14 -0.143 -0.12284214235377 -0.253071109699062 0.0767 0.2026 3615211 ACon1_001601 COc1cc2CCN(C)C3Cc4ccc(O)c(O)c4-c(c1OC)c32 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 A02 compound treatment -0.269 -0.247 -0.58 -0.261 -0.25 -0.69 -0.083 -0.0628421423537703 -0.129463149995666 -0.808 -0.8875 3615213 ACon1_001602 CC1OC(Oc2cc(O)c(C3OC(C)C(O)C(O)C3O)c4oc(cc(=O)c24)c5ccc(O)cc5)C(O)C(O)C1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 A03 compound treatment -0.08 -0.0583 -0.14 -0.043 -0.0325 -0.09 -0.091 -0.0708421423537703 -0.145944211289452 -0.215 -0.9804 3484788 ACon1_001603 CCC(C)C1NC(=O)C2CCCN2C(=O)C(CC=C)OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 A04 compound treatment 0.0 0.0217 0.05 0.048 0.0585 0.16 -0.129 -0.10884214235377 -0.224229252434936 -0.0072 -0.0256 3615215 ACon1_001604 COc1cc(cc(OC)c1O)C(=O)OC[C@@]2(O)CO[C@H](OC3C(O)C(O)C(Oc4cc(OC)c(OC)c(OC)c4)OC3CO)[C@@H]2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 A05 compound treatment -0.038 -0.0163 -0.04 0.05 0.0605 0.17 0.04 0.0601578576462297 0.123933167396297 0.1454 0.6892 3557487 ACon1_001605 CC1(O)CC2(CC1CCC23)CC(=O)C4C(CO)(CCCC34C)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 A06 compound treatment -0.136 -0.114 -0.27 0.158 0.169 0.46 0.385 0.40515785764623 0.834678935690827 0.594 0.5989 3615219 ACon1_001606 CCCCCC(=O)CC(O)CC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 A07 compound treatment -0.087 -0.0653 -0.15 -0.05 -0.0395 -0.11 0.24 0.26015785764623 0.535959699740952 0.1581 0.2783 3553900 ACon1_001607 CC1[C@H]2[C@@H](CC1=O)C(=C)C[C@@H](O)[C@@H]3[C@@H]2OC(=O)C3=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 A08 compound treatment -0.04 -0.0183 -0.04 -0.13 -0.119 -0.33 0.296 0.31615785764623 0.651327128797455 0.1616 0.2212 3615221 ACon1_001608 CC1(CCCC2(C)C1C(O)CC3(CC4(O)CC=C32)C(=O)C4=C)C(=O)OC5OC(CO)C(O)C(O)C5O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 A09 compound treatment -0.16 -0.138 -0.33 -0.091 -0.0805 -0.22 0.1 0.12015785764623 0.247541127099694 -0.1726 -0.3714 3615223 ACon1_001609 C[C@@]1(O)C[C@@H](O)C[C@]2(C)CC[C@H](CC12)C(=C)C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 A10 compound treatment 0.273 0.295 0.69 0.15 0.161 0.44 0.138 0.15815785764623 0.325826168245178 0.843 0.9538 3615227 ACon1_001610 C[C@@]12CCC[C@@]3(C)C2[C@@H](C[C@@]4(CO4)[C@]3(O)CCc5ccoc5)OC1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 A11 compound treatment 0.0 0.0217 0.05 0.045 0.0555 0.15 -0.139 -0.11884214235377 -0.244830579052169 -0.0238 -0.0813 1088391 ACon1_001611 CC1=CC(=O)c2c(O)cccc2C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 A12 compound treatment -0.19 -0.168 -0.4 -0.2 -0.189 -0.52 -0.167 -0.14684214235377 -0.302514293580421 -0.7039 -0.9767 3615231 ACon1_001612 COC(/C=C/C(OC(=O)C)C(C)OC(=O)C)C(O)C1CC=CC(=O)O1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 A13 mock treatment -0.417 -0.395 -0.93 -0.217 -0.206 -0.57 -0.094 -0.0738421423537703 -0.152124609274622 -0.9523 -0.8658 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 A14 mock treatment -0.231 -0.209 -0.49 -0.091 -0.0805 -0.22 -0.154 -0.13384214235377 -0.275732568978018 -0.5712 -0.9423 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 A15 compound treatment 0.038 0.0597 0.14 -0.042 -0.0315 -0.09 0.143 0.16315785764623 0.336126831553794 0.2252 0.6015 3615235 ACon1_001613 OC1Cc2c(O)c3C(C(O)C(Oc3cc2OC1c4ccc(O)c(O)c4)c5ccc(O)c(O)c5)c6ccc(O)cc6O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 A16 compound treatment -0.115 -0.0933 -0.22 -0.2 -0.189 -0.52 -0.25 -0.22984214235377 -0.473505304503453 -0.7007 -0.9505 3615238 ACon1_001614 CC(C)/C=C/C=C(\C)/CC/C=C(\C)/CCOc1c(O)cc2C(=O)NCc2c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 A17 compound treatment -0.333 -0.311 -0.73 -0.15 -0.139 -0.38 -0.28 -0.25984214235377 -0.535309284355151 -0.9532 -0.9679 3615241 ACon1_001615 C[C@@H]1O[C@@H](OC(=O)c2c(C)coc2C)[C@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 A18 compound treatment -1.043 -1.02 -2.4 -0.65 -0.639 -1.76 -0.769 -0.74884214235377 -1.54271415593783 -3.2923 -0.982 3615246 ACon1_001616 C[C@@H]1O[C@@H](OC2C(O)C(O)C(OC3C(O)COC(O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C7C8CC(C)(C)CC[C@@]8(CC[C@]76C)C(=O)OC9OC(CO)C(O)C(O)C9O)C4(C)C)C3O)OC2C(=O)O)[C@H](O)[C@H](OC%10OC(CO)C(O)C(O)C%10O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 A19 compound treatment -0.087 -0.0653 -0.15 0.524 0.535 1.47 0.385 0.40515785764623 0.834678935690827 1.2412 0.7317 3615250 ACon1_001617 OC1CCC(=O)c2c(O)cccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 A20 compound treatment 0.095 0.117 0.27 0.045 0.0555 0.15 0.172 0.19215785764623 0.395870678743769 0.4751 0.9403 3559151 ACon1_001618 CC(CCC1(O)OC2CC3C4CCC5CC(CCC5(C)C4CCC3(C)C2C1C)OC6OC(CO)C(O)C(O)C6OC7OC(CO)C(O)C(O)C7O)COC8OC(CO)C(O)C(O)C8O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 A21 compound treatment -0.565 -0.543 -1.28 -0.478 -0.467 -1.28 -0.29 -0.26984214235377 -0.555910610972384 -1.8005 -0.9499 3615252 ACon1_001619 OC(=O)CCCCCCC/C=C\CC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 A22 compound treatment -0.25 -0.228 -0.54 -0.095 -0.0845 -0.23 -0.19 -0.16984214235377 -0.349897344800056 -0.6461 -0.9477 1018507 ACon1_001620 Oc1ccc(C=O)cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 A23 compound treatment -1.652 -1.63 -3.84 -1.429 -1.42 -3.9 -1.8 -1.77984214235377 -3.66671093017453 -6.5815 -0.9997 3615257 ACon1_001621 CC(=O)OC(CCCCc1ccc(O)c(O)c1)CCc2ccc(O)c(O)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 A24 compound treatment 0.045 0.0667 0.16 -0.138 -0.127 -0.35 -0.059 -0.0388421423537703 -0.0800199661143071 -0.1579 -0.4028 3559182 ACon1_001622 COc1cc(cc(OC)c1O)C2OC[C@@H]3[C@H](OC[C@H]23)c4cc(OC)c(O)c(OC)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 B01 compound treatment -0.086 -0.0643 -0.15 -0.125 -0.114 -0.31 0.154 0.17415785764623 0.35878829083275 -0.0618 -0.1235 3615259 ACon1_001623 COc1cc(/C=C/C(=O)O[C@@H]2[C@H](O)[C@@H](OC3OC(CO)C(O)C(O)C3O)[C@H](C)O[C@H]2OCC4OC(Oc5c(oc6cc(O)cc(O)c6c5=O)c7ccc(O)cc7)C(O)C(O)C4O)cc(OC)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 B02 compound treatment -0.481 -0.459 -1.08 -0.36 -0.349 -0.96 -0.545 -0.52484214235377 -1.08124443971182 -1.8025 -0.9985 3615262 ACon1_001624 OCCCCCCCC=C(C(=O)O)C(=C)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 B03 compound treatment -0.043 -0.0213 -0.05 0.13 0.141 0.39 0.2 0.22015785764623 0.453554393272021 0.4558 0.7625 3615264 ACon1_001625 COC1CC(OC2CCC3(C)C(CCC4(O)C3CC(OC(=O)c5ccccc5)C6(C)C(O)(CCC64O)C(=O)C)C2)OC(C)C1OC7CC(OC)C(OC8OC(C)C(OC9OC(CO)C(O)C(O)C9O)C(OC)C8O)C(C)O7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 B04 compound treatment 0.25 0.272 0.64 -0.091 -0.0805 -0.22 0.077 0.0971578576462297 0.200158075880058 0.3569 0.5061 3615266 ACon1_001626 CN1C(=O)c2ccccc2-n3c(nc4ccccc4c3=O)[C@]51O[C@H]5c6ccccc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 B05 compound treatment -0.12 -0.0983 -0.23 0.0 0.0105 0.03 -0.206 -0.18584214235377 -0.382859467387628 -0.3379 -0.7538 3615270 ACon1_001627 COc1c(Cc2ccccc2O)c(O)c(Cc3ccccc3O)c(O)c1C(=O)CCc4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 B06 compound treatment -0.045 -0.0233 -0.05 0.0 0.0105 0.03 0.125 0.14515785764623 0.299044443642775 0.1577 0.5162 3615272 ACon1_001628 CCC(C)CC(C)/C=C\C1OC2=C(C(O)C1O)C(=O)OC2(C)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 B07 compound treatment -0.739 -0.717 -1.69 -0.25 -0.239 -0.66 -0.258 -0.23784214235377 -0.489986365797239 -1.6371 -0.8725 3615275 ACon1_001629 CC(=CCCC(C)(O)C(O)Cc1cc(cc(CC=C(C)C)c1O)C(=O)O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 B08 compound treatment -0.091 -0.0693 -0.16 0.091 0.102 0.28 0.125 0.14515785764623 0.299044443642775 0.2396 0.544 3054974 ACon1_001630 COC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]21 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 B09 compound treatment -0.087 -0.0653 -0.15 -0.095 -0.0845 -0.23 -0.268 -0.24784214235377 -0.510587692414472 -0.5175 -0.8899 3615278 ACon1_001631 CC(=O)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(/C=C/C(C)(C)O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 B10 compound treatment 0.0 0.0217 0.05 -0.045 -0.0345 -0.09 -0.245 -0.22484214235377 -0.463204641194836 -0.2927 -0.6155 3559815 ACon1_001632 COc1cc(ccc1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c3oc4cc(O)cc(O)c4c(=O)c3O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 B11 compound treatment -0.174 -0.152 -0.36 -0.143 -0.132 -0.36 -0.105 -0.0848421423537703 -0.174786068553578 -0.518 -0.9594 3559060 ACon1_001633 COc1cc2OC[C@@H]3Oc4c5C[C@H](Oc5ccc4C(=O)[C@]3(O)c2cc1OC)C(=C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 B12 compound treatment 0.0 0.0217 0.05 0.15 0.161 0.44 0.237 0.25715785764623 0.529779301755782 0.59 0.8534 3076873 ACon1_001634 COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)/C=C/c2ccc(O)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 B13 mock treatment -0.237 -0.215 -0.51 0.091 0.102 0.28 -0.192 -0.17184214235377 -0.354017610123503 -0.3358 -0.4952 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 B14 mock treatment -0.071 -0.0493 -0.12 -0.083 -0.0725 -0.2 -0.278 -0.25784214235377 -0.531189019031704 -0.4886 -0.8439 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 B15 compound treatment 0.0 0.0217 0.05 -0.13 -0.119 -0.33 0.455 0.47515785764623 0.978888222011456 0.4051 0.3919 3615283 ACon1_001635 COc1cc(oc(=O)c1C)C(C)C=C(C)CC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 B16 compound treatment 0.16 0.182 0.43 -0.174 -0.163 -0.45 -0.273 -0.25284214235377 -0.520888355723088 -0.3133 -0.3869 3615285 ACon1_001636 OC(=O)c1cc(O)c(O)c(O)c1c2c(O)c(O)c3oc(=O)c4cc(O)c(O)c5oc(=O)c2c3c45 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 B17 compound treatment 0.0 0.0217 0.05 -0.1 -0.0895 -0.25 0.548 0.56815785764623 1.17048055955172 0.5633 0.4705 3615286 ACon1_001637 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C(O)C(O)C6O)C(=O)O)C(CO)(CO)C5CC[C@]43C)[C@@H]2C1)C(=O)OC7OC(CO)C(OC8OC(CO)C(O)C(O)C8O)C(O)C7O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 B18 compound treatment 0.286 0.308 0.72 0.364 0.375 1.03 -0.036 -0.0158421423537703 -0.0326369148946718 0.9932 0.7891 3615290 ACon1_001638 C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)c(oc3c2)c7ccc(O)c(O)c7)[C@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 B19 compound treatment -0.261 -0.239 -0.56 -0.217 -0.206 -0.57 -0.067 -0.0468421423537703 -0.0965010274080934 -0.7083 -0.8798 3615295 ACon1_001639 COc1cc2c(cc1O)C(=O)CC3C(C)(C)C(=O)CCC32C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 B20 compound treatment -0.125 -0.103 -0.24 0.095 0.106 0.29 0.323 0.34315785764623 0.706950710663984 0.4352 0.5428 3615297 ACon1_001640 CC1(CCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CCC3C(=CCC4[C@@](C)(CCC[C@]34C)C(=O)O)C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 B21 compound treatment 0.043 0.0647 0.15 0.136 0.147 0.4 -0.143 -0.12284214235377 -0.253071109699062 0.1742 0.3488 3615299 ACon1_001641 COC1(C)C(O)C(=O)C(=C(Oc2cc(C)cc(O)c2C)C1=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 B22 compound treatment 0.043 0.0647 0.15 0.0 0.0105 0.03 -0.222 -0.20184214235377 -0.415821589975201 -0.1355 -0.3055 3615301 ACon1_001642 COc1cc(/C=C/COC2OC(CO)C(O)C(O)C2O)cc3C(CO)C(Oc31)c4ccc(OC)c(OC)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 B23 compound treatment -0.391 -0.369 -0.87 -0.19 -0.179 -0.49 0.054 0.0741578576462297 0.152775024660423 -0.6981 -0.6908 3615306 ACon1_001643 COc1cc2oc(cc(=O)c2c(OC)c1OC)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 B24 compound treatment 0.125 0.147 0.34 0.091 0.102 0.28 -0.409 -0.38884214235377 -0.801066397717453 -0.1022 -0.1116 3558267 ACon1_001644 C[C@@]12CC[C@@H](O)C(=C)C2C[C@@H](CC1)C(=C)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 C01 compound treatment -0.327 -0.305 -0.72 -0.042 -0.0315 -0.09 0.083 0.10315785764623 0.212518871850398 -0.3419 -0.4534 3615308 ACon1_001645 COC(=O)[C@@H]1C[C@@]2(C=CC[N+]3([O-])CC[C@]45[C@H]23)C(C)[C@]51Nc6ccccc64 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 C02 compound treatment -0.37 -0.348 -0.82 0.0 0.0105 0.03 -0.486 -0.46584214235377 -0.959696612670145 -1.0105 -0.8005 3615312 ACon1_001646 OCC1OC(OCC2OC(OC(CCc3ccccc3)CC(=O)CCc4ccccc4)C(O)C(O)C2O)C(O)C(O)C1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 C03 compound treatment -0.067 -0.0453 -0.11 0.0 0.0105 0.03 0.017 0.0371578576462297 0.0765501161766617 -7.0E-4 -0.0049 3554647 ACon1_001647 COC(=O)C(=C)[C@]1(O[C@@]/23CC[C@@](C)(O)CC1=O)[C@H](C[C@@]3(C)OC(=O)\C2=C\C)OC(=O)C(=C)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 C04 compound treatment 0.13 0.152 0.36 -0.259 -0.248 -0.68 -0.29 -0.26984214235377 -0.555910610972384 -0.5091 -0.536 3615314 ACon1_001648 COc1cc(cc(OC)c1O)C(=O)OC[C@@]2(O)CO[C@H](OC3C(O)C(O)C(OC(C)/C=C/C4(O)C(C)CC(O)CC4(C)C)OC3CO)[C@@H]2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 C05 compound treatment 0.13 0.152 0.36 -0.182 -0.171 -0.47 -0.057 -0.0368421423537703 -0.0758997007908606 -0.1098 -0.1844 3553387 ACon1_001649 CC(=O)OC1CC2C(C=C1C)C(C(CC2(C)O)OC(=O)/C(=C/CO)/CO)C(=C)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 C06 compound treatment 0.292 0.314 0.74 0.083 0.0935 0.26 -0.072 -0.0518421423537703 -0.10680169071671 0.5127 0.6502 3615318 ACon1_001650 C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@@H](O)[C@@](C)(C5CC[C@]43C)C(=O)O)C2[C@H]1C)C(=O)OC6OC(COC7OC(CO)C(O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)C(O)C7O)C(O)C(O)C6O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 C07 compound treatment -0.154 -0.132 -0.31 -0.1 -0.0895 -0.25 -0.15 -0.12984214235377 -0.267492038331125 -0.4761 -0.9951 3558295 ACon1_001651 CC(C)c1cc2CCC3C(C)(C)C[C@H](O)C[C@]3(C)c2cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 C08 compound treatment 0.069 0.0907 0.21 -0.13 -0.119 -0.33 -0.176 -0.15584214235377 -0.32105548753593 -0.2517 -0.4973 3615325 ACon1_001652 CC1OC(OC2C(O)C(O)C(O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C6C7CC(C)(C)CC[C@@]7(CC[C@]65C)C(=O)OC8OC(CO)C(O)C(O)C8O)C3(C)C)OC2C(=O)O)C(OC9OCC(O)C(O)C9O)C(O)C1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 C09 compound treatment -0.148 -0.126 -0.3 -0.16 -0.149 -0.41 0.231 0.25115785764623 0.517418505785442 -0.11 -0.1518 3558212 ACon1_001653 C[C@@]1(O)CCC2[C@H](OC(=O)C2=C)[C@@H]3[C@H]1C[C@H](O)C3=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 C10 compound treatment -0.033 -0.0113 -0.03 -0.056 -0.0455 -0.12 -0.118 -0.0978421423537703 -0.20156779315598 -0.2039 -0.8545 3615328 ACon1_001654 CC1OC(OCC2OC(OCC3(C)C(O)CCC4(C)C3CCC5(C)C4CCC6C7=CC(C)(C)CCC7(CCC65C)C(=O)O)C(O)C(O)C2O)C(O)C(O)C1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 C11 mock treatment -0.115 -0.0933 -0.22 0.038 0.0485 0.13 -0.2 -0.17984214235377 -0.370498671417289 -0.2637 -0.5848 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 C12 mock treatment 0.03 0.0517 0.12 -0.28 -0.269 -0.74 -0.158 -0.13784214235377 -0.283973099624911 -0.5213 -0.6498 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 C13 compound treatment -0.711 -0.689 -1.62 -0.167 -0.156 -0.43 -0.12 -0.0998421423537703 -0.205688058479427 -1.3032 -0.771 3553489 ACon1_001655 CC(C)[C@@H](NC(=O)C)C(=O)O[C@H]1CCC(C)(C)[C@@H]2CCC3=C(COC3=O)[C@@]12C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 C14 compound treatment 0.154 0.176 0.41 -0.04 -0.0295 -0.08 -0.118 -0.0978421423537703 -0.20156779315598 0.0755 0.1617 3615331 ACon1_001656 CCCCCCCCC/C=C/CCCCC(=O)C1C(=O)CCC(O)C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 C15 mock treatment -0.042 -0.0203 -0.05 0.13 0.141 0.39 0.135 0.15515785764623 0.319645770260008 0.3799 0.7543 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 C16 mock treatment 0.0 0.0217 0.05 -0.321 -0.31 -0.85 -0.194 -0.17384214235377 -0.358137875446949 -0.6699 -0.7229 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 C17 compound treatment -0.31 -0.288 -0.68 -0.36 -0.349 -0.96 0.121 0.14115785764623 0.290803912995882 -0.7781 -0.6425 3615336 ACon1_001657 OC(=O)C(OC(=O)/C=C/c1ccc(O)c(O)c1)C(OC(=O)/C=C/c2ccc(O)c(O)c2)C(OC(=O)/C=C/c3ccc(O)c(O)c3)C(OC(=O)/C=C/c4ccc(O)c(O)c4)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 C18 compound treatment -0.231 -0.209 -0.49 0.045 0.0555 0.15 -0.029 -0.0088421423537703 -0.0182159862626089 -0.2067 -0.4007 3615339 ACon1_001658 CC(C)/C=C/C=C(\C)/CCC\C(=C\COc1c(O)cc2C(=O)NCc2c1O)\C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 C19 compound treatment -0.071 -0.0493 -0.12 0.0 0.0105 0.03 -0.265 -0.24484214235377 -0.504407294429302 -0.3415 -0.6588 3554116 ACon1_001659 CCC(C)[C@@H]1N(C)C(=O)[C@@H](CC(C)C)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC1=O)C(C)C)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 C20 compound treatment -0.194 -0.172 -0.41 -0.25 -0.239 -0.66 -0.097 -0.0768421423537703 -0.158305007259792 -0.7054 -0.8941 3615343 ACon1_001660 C[C@H]1O[C@@H](O[C@H]2C[C@@H]3[C@@H](CC2(C)C)C4=CCC5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(C=O)C6CC[C@@]5(C)[C@]4(C)CC3=O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]8O[C@@H]([C@@H](O)[C@H](O)[C@H]8O)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 C21 compound treatment -0.161 -0.139 -0.33 -0.24 -0.229 -0.63 -0.071 -0.0508421423537703 -0.104741558054986 -0.6137 -0.8545 3558893 ACon1_001661 Oc1ccc(CCNC(=O)/C=C/c2ccc(O)c(O)c2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 C22 compound treatment 0.222 0.244 0.57 0.667 0.678 1.86 0.0 0.0201578576462297 0.0415278609273661 1.4298 0.7338 3559174 ACon1_001662 OC[C@H]1O[C@@H](Oc2cc(O)cc3OC(CC(=O)c23)c4ccc(O)cc4)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 C23 compound treatment -0.231 -0.209 -0.49 -0.32 -0.309 -0.85 0.152 0.17215785764623 0.354668025509304 -0.5705 -0.5461 3615348 ACon1_001663 OCC(=C)C(=O)O[C@H]1CC(=C)[C@@H]2C[C@H](O)C(=C)[C@@H]2[C@H]3OC(=O)C(CN4CCCC4C(=O)O)[C@@H]31 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 C24 compound treatment 0.03 0.0517 0.12 0.0 0.0105 0.03 -0.02 1.57857646229699E-4 3.25207692900561E-4 0.0871 0.697 3559220 ACon1_001664 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(oc4cc(O)cc(O)c4c3=O)c5ccc(O)c(O)c5)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]1OC(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 D01 compound treatment -0.176 -0.154 -0.36 -0.469 -0.458 -1.26 0.541 0.56115785764623 1.15605963091966 -0.2695 -0.1542 3615352 ACon1_001665 C/C(=C\Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc3ccc(=O)oc13)/CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 D02 compound treatment -0.031 -0.00935 -0.02 0.065 0.0755 0.21 0.094 0.11415785764623 0.235180331129354 0.2429 0.7726 3615355 ACon1_001666 O[C@@H]1CC(=O)c2cccc(O)c2[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 D03 compound treatment -0.571 -0.549 -1.29 -0.731 -0.72 -1.98 -0.314 -0.29384214235377 -0.605353794853742 -2.2386 -0.9173 3615359 ACon1_001667 OCCCCC/C=C\C/C=C\C(O)CC1CCC(CC(=O)O)O1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 D04 compound treatment 0.04 0.0617 0.15 -0.259 -0.248 -0.68 -0.148 -0.12784214235377 -0.263371773007679 -0.4625 -0.62 3615363 ACon1_001668 COCC1OC(OC(C)(C)C2CCC3(C)C=C(CCC3O2)C4CCC5C4(C)CC(O)C6OC(CCC56C)C(C)(C)OC7OC(CO)C(O)C(O)C7NC(=O)C)C(NC(=O)C)C(O)C1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 D05 compound treatment -0.16 -0.138 -0.33 -0.043 -0.0325 -0.09 -0.185 -0.16484214235377 -0.33959668149144 -0.4355 -0.9096 3615365 ACon1_001669 Cc1cc(O)c2c(=O)c3c(cc(O)cc3oc2c1)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 D06 compound treatment -0.042 -0.0203 -0.05 -0.116 -0.105 -0.29 -0.065 -0.0448421423537703 -0.0923807620846468 -0.2483 -0.8064 3615368 ACon1_001670 CCC(C)C1NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)N)NC(=O)CC(CCCCCCCCCC(C)C)OC1=O)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 D07 compound treatment -0.4 -0.378 -0.89 -0.087 -0.0765 -0.21 -0.182 -0.16184214235377 -0.33341628350627 -0.8277 -0.8503 3615370 ACon1_001671 CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)COc2c3ccoc3cc4oc(=O)ccc24 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 D08 compound treatment 0.036 0.0577 0.14 0.143 0.154 0.42 0.063 0.0831578576462297 0.171316218615932 0.4208 0.8857 3554551 ACon1_001672 COC(=O)[C@]1(C)CC[C@@H](OC(=O)C)[C@@]2(C)[C@@H]3CC[C@@H]4C[C@]3([C@H](OC(=O)C)C4=C)[C@H](CC12)OC(=O)[C@]5(C)O[C@@H]5C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 D09 compound treatment 0.429 0.451 1.06 -0.037 -0.0265 -0.07 0.103 0.12315785764623 0.253721525084863 0.7166 0.6559 3615375 ACon1_001673 ON1CCCCCNC(=O)CCC(=O)N(O)CCCCNC(=O)CCC(=O)N(O)CCCCNC(=O)CCC1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 D10 compound treatment -0.538 -0.516 -1.21 -0.034 -0.0235 -0.06 -0.14 -0.11984214235377 -0.246890711713892 -0.8811 -0.7098 3559785 ACon1_001674 COc1ccc(cc1)C2CC(=O)c3c(O)c(CC=C(C)C)c(O)cc3O2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 D11 mock treatment 0.0 0.0217 0.05 -0.16 -0.149 -0.41 -0.152 -0.13184214235377 -0.271612303654572 -0.3645 -0.7364 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 D12 mock treatment 0.263 0.285 0.67 0.378 0.389 1.07 0.786 0.80615785764623 1.66079213304186 1.9619 0.941 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 D13 compound treatment -0.097 -0.0753 -0.18 0.0 0.0105 0.03 -0.2 -0.17984214235377 -0.370498671417289 -0.2995 -0.7274 3559167 ACon1_001675 COc1cc(/C=C/CO)cc2[C@@H](CO)[C@H](Oc21)c3ccc(OC4OC(CO)C(O)C(O)C4O)c(OC)c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 D14 compound treatment 0.111 0.133 0.31 -0.067 -0.0565 -0.16 0.226 0.24615785764623 0.507117842476826 0.3834 0.6231 3615378 ACon1_001676 CCCCCCc1cc(O)c(C)c(OC(=O)C)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 D15 mock treatment -0.903 -0.881 -2.07 -0.417 -0.406 -1.12 -0.371 -0.35084214235377 -0.722781356571969 -2.2591 -0.9171 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 D16 mock treatment -0.148 -0.126 -0.3 0.25 0.261 0.72 0.0 0.0201578576462297 0.0415278609273661 0.2657 0.3423 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 D17 compound treatment -0.16 -0.138 -0.33 0.0 0.0105 0.03 0.0 0.0201578576462297 0.0415278609273661 -0.1472 -0.4469 3615380 ACon1_001677 COc1cc(oc(=O)c1C)C(C)CC(C)(O)CC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 D18 compound treatment -0.217 -0.195 -0.46 -0.139 -0.128 -0.35 -0.06 -0.0398421423537703 -0.0820800987760304 -0.5165 -0.8825 3615382 ACon1_001678 COC(=O)C[C@H]1C(C)(C)[C@H](OC(=O)C)[C@]2(O)CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CCC3[C@@]1(C)C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 D19 compound treatment 0.13 0.152 0.36 0.091 0.102 0.28 -0.143 -0.12284214235377 -0.253071109699062 0.221 0.4259 3559250 ACon1_001679 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](OC6OC(C(O)C(O)C6O)C(=O)O)C(C)(C)C5CC[C@]43C)[C@@H]2C1)C(=O)OC7OC(CO)C(O)C(O)C7O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 D20 compound treatment -0.643 -0.621 -1.46 -0.519 -0.508 -1.4 -0.818 -0.79784214235377 -1.64366065636227 -2.5995 -0.9976 3615386 ACon1_001680 COc1ccc(/C=C/c2cc(OC)cc(O)c2CC=C(C)C)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 D21 compound treatment -0.269 -0.247 -0.58 -0.231 -0.22 -0.61 -0.7 -0.67984214235377 -1.40056500227893 -1.4943 -0.915 3615390 ACon1_001681 CC/C=C\CC/1C(=O)C=C\C1=C\CCCCCCC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 D22 compound treatment 0.036 0.0577 0.14 -0.036 -0.0255 -0.07 0.455 0.47515785764623 0.978888222011456 0.6031 0.6087 3615393 ACon1_001682 CC1C2C(O)C(=O)C3(C)C(CCC4/C(=C(\CCC=C(C)C)/C(=O)O)/C(CC43C)OC(=O)C)C2(C)CCC1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 D23 compound treatment -0.267 -0.245 -0.58 -0.16 -0.149 -0.41 -0.308 -0.28784214235377 -0.592992998883403 -0.9127 -0.988 3559227 ACon1_001683 COc1cc(O[C@@H]2O[C@H](CO[C@H]3OC[C@](O)(COC(=O)c4ccc(O)c(OC)c4)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 D24 compound treatment 0.075 0.0967 0.23 0.152 0.163 0.45 0.4 0.42015785764623 0.865580925616676 0.8889 0.8887 3615396 ACon1_001684 CCN1C[C@]2(C)CC[C@H](O)[C@]3([C@@H]4C[C@H]5[C@H](O)[C@@H]4[C@](O)(C[C@@H]5OC)C6[C@@H](OC)C32)[C@@H]61 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 E01 mock treatment -0.491 -0.469 -1.1 -0.182 -0.171 -0.47 0.0 0.0201578576462297 0.0415278609273661 -0.8855 -0.7372 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 E02 mock treatment -0.038 -0.0163 -0.04 -0.042 -0.0315 -0.09 -0.25 -0.22984214235377 -0.473505304503453 -0.3455 -0.7155 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 E03 compound treatment -0.24 -0.218 -0.51 -0.182 -0.171 -0.47 -0.25 -0.22984214235377 -0.473505304503453 -0.8419 -0.9992 3557617 ACon1_001685 CC1CC[C@H](OC(=O)c2ccoc2)[C@@]3(C)[C@H](C[C@@H]4C[C@]13OC4(C)C)OC(=O)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 E04 compound treatment 0.08 0.102 0.24 -0.238 -0.227 -0.62 0.121 0.14115785764623 0.290803912995882 -0.0549 -0.0752 3615401 ACon1_001686 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)c(O)c3)[C@H](O)[C@@H](OC(=O)/C=C/c4ccc(O)c(O)c4)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 E05 compound treatment -0.12 -0.0983 -0.23 -0.273 -0.262 -0.72 0.28 0.30015785764623 0.618365006209883 -0.1929 -0.1973 3557658 ACon1_001687 COc1c(oc2cc(O)cc(O)c2c1=O)c3ccc(O)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 E06 compound treatment 0.087 0.109 0.26 -0.571 -0.56 -1.54 0.0 0.0201578576462297 0.0415278609273661 -0.7176 -0.4595 3615406 ACon1_001688 CO[C@@H]1[C@@H](C)O[C@@H](OC2CC3C(=CC2(C)C=C)CCC4C(C)(C)C(CCC34C)O[C@@H]5O[C@@H](CO)[C@H](O)[C@H]5O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 E07 compound treatment 0.043 0.0647 0.15 0.05 0.0605 0.17 -0.25 -0.22984214235377 -0.473505304503453 -0.0895 -0.1707 3552666 ACon1_001689 C[C@@H]1C[C@H]2OCC3=CCC[C@@H]([C@@]23CO)[C@]1(CC(O)c4ccoc4)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 E08 compound treatment 0.304 0.326 0.77 -0.045 -0.0345 -0.09 -0.071 -0.0508421423537703 -0.104741558054986 0.3272 0.42 3615410 ACon1_001690 COC1OC(O)C(O)C21CC[C@@]3(O2)[C@H](C)C[C@H]4OC(=O)[C@@]5(C)CCC[C@]3(C)C45 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 E09 mock treatment -0.182 -0.16 -0.38 -0.087 -0.0765 -0.21 -0.278 -0.25784214235377 -0.531189019031704 -0.6458 -0.9434 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 E10 mock treatment -0.087 -0.0653 -0.15 0.0 0.0105 0.03 -0.23 -0.20984214235377 -0.432302651268987 -0.3216 -0.6996 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 E11 compound treatment 0.048 0.0697 0.16 0.095 0.106 0.29 0.0 0.0201578576462297 0.0415278609273661 0.286 0.8521 3615414 ACon1_001691 CC(C)CCCC(C)(O)c1ccc(cc1O)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 E12 compound treatment 0.125 0.147 0.34 0.0 0.0105 0.03 -0.061 -0.0408421423537703 -0.0841402314377537 0.1673 0.4697 3615416 ACon1_001692 COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]3[C@@](C)(O)CC[C@@]31O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 E13 compound treatment 0.072 0.0937 0.22 0.417 0.428 1.17 -0.091 -0.0708421423537703 -0.145944211289452 0.7212 0.5989 905 ACon1_001693 CO[C@@H]1[C@@H](OC(=O)N)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 E14 compound treatment -0.195 -0.173 -0.41 0.037 0.0475 0.13 0.08 0.10015785764623 0.206338473865228 -0.0409 -0.086 3615420 ACon1_001694 CC1CCC2(C)C(CC(O)C(O)C2(O)CO)C1(C)CCc3ccoc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 E15 compound treatment -0.292 -0.27 -0.64 -0.25 -0.239 -0.66 -0.265 -0.24484214235377 -0.504407294429302 -1.0383 -0.9937 3615422 ACon1_001695 OCC1OC(C(OC(=O)c2cc(O)c(O)c(O)c2)C(O)C1O)c3c(O)cc(O)c4c(=O)cc(oc34)c5ccccc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 E16 compound treatment -0.115 -0.0933 -0.22 -0.182 -0.171 -0.47 -0.087 -0.0668421423537703 -0.137703680642559 -0.4783 -0.8895 3615425 ACon1_001696 CCCCCC[C@H](O)/C=C/CC1=C(O)CC[C@H](O)C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 E17 mock treatment -0.115 -0.0933 -0.22 -0.136 -0.125 -0.34 -0.167 -0.14684214235377 -0.302514293580421 -0.5005 -0.9842 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 E18 mock treatment -0.476 -0.454 -1.07 -0.1 -0.0895 -0.25 0.094 0.11415785764623 0.235180331129354 -0.6232 -0.5556 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 E19 compound treatment -0.258 -0.236 -0.56 0.0 0.0105 0.03 -0.367 -0.34684214235377 -0.714540825925076 -0.7168 -0.7913 3558102 ACon1_001697 COc1ccc(cc1OC)[C@H]2OC[C@@H]3[C@H](OC[C@H]23)c4ccc(O)c(OC)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 E20 compound treatment -0.174 -0.152 -0.36 -0.043 -0.0325 -0.09 -0.429 -0.40884214235377 -0.842269050951919 -0.7447 -0.8097 3558556 ACon1_001698 CC1(C)CC[C@@]2([C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C2C1)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 E21 compound treatment -0.091 -0.0693 -0.16 -0.2 -0.189 -0.52 -0.097 -0.0768421423537703 -0.158305007259792 -0.4861 -0.8558 3615429 ACon1_001699 OC(CCc1ccc(O)c(O)c1)CC(=O)CCc2ccc(O)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 E22 compound treatment -0.196 -0.174 -0.41 0.0 0.0105 0.03 -0.25 -0.22984214235377 -0.473505304503453 -0.4934 -0.7869 3559178 ACon1_001700 CC1(CC(O)C2C=COC(OC3OC(CO)C(O)C(O)C3O)C21)OC(=O)/C=C/c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 E23 compound treatment -0.125 -0.103 -0.24 -0.045 -0.0345 -0.09 0.143 0.16315785764623 0.336126831553794 -0.001 -0.0023 3615432 ACon1_001701 CC(=O)NC(Cc1c[nH]c2cc(Cl)ccc12)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 E24 compound treatment -0.043 -0.0213 -0.05 -0.043 -0.0325 -0.09 0.061 0.0811578576462297 0.167195953292486 0.0161 0.0819 3557371 ACon1_001702 COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)NC(C)C(=O)O)c(O)c3)c(O)c2)c(O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 F01 mock treatment 0.185 0.207 0.49 0.0 0.0105 0.03 -0.037 -0.0168421423537703 -0.0346970475563951 0.2774 0.5681 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 F02 mock treatment 0.679 0.701 1.65 0.0 0.0105 0.03 -0.135 -0.11484214235377 -0.236590048405276 0.8318 0.4994 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 F03 compound treatment -0.083 -0.0613 -0.14 0.042 0.0525 0.14 0.086 0.10615785764623 0.218699269835568 0.1263 0.4222 3615435 ACon1_001703 C[C@H](CC/C=C(\C)/C(=O)O)[C@H]1CC(O)[C@@]2(C)C3CC[C@@H]4[C@]5(C[C@@]35CC(O)[C@]12C)CC[C@H](O[C@@H]6OC(CO)C(O)C(O)C6OC7OC(CO)C(O)C(O)C7O)C4(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 F04 compound treatment 0.038 0.0597 0.14 -0.217 -0.206 -0.57 -0.105 -0.0848421423537703 -0.174786068553578 -0.3474 -0.5696 3615438 ACon1_001704 CC1OC(OC2C(O)C(O)C(CO)OC2Oc3c(oc4cc(OC5OC(C)C(O)C(O)C5O)cc(O)c4c3=O)c6ccc(O)c(O)c6)C(O)C(O)C1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 F05 compound treatment 0.0 0.0217 0.05 0.19 0.201 0.55 0.0 0.0201578576462297 0.0415278609273661 0.3715 0.6695 3615441 ACon1_001705 COC1CC(OC2CCC3(C)C(CCC4(O)C3CC(OC(=O)c5ccccc5)C6(C)C(O)(CCC64O)C(C)OC(=O)C)C2)OC(C)C1OC7CC(OC)C(OC8OC(C)C(OC9OC(CO)C(O)C(O)C9O)C(OC)C8O)C(C)O7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 F06 compound treatment 0.13 0.152 0.36 0.227 0.238 0.65 0.115 0.13515785764623 0.278443117025543 0.7436 0.9362 3554104 ACon1_001706 CCC(C)(NC(=O)C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(=O)N)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 F07 compound treatment -0.13 -0.108 -0.25 0.364 0.375 1.03 0.077 0.0971578576462297 0.200158075880058 0.5626 0.5214 3615443 ACon1_001707 COc1cc(O)c2c(=O)oc(/C=C/C(=O)O)cc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 F08 compound treatment -0.042 -0.0203 -0.05 0.0 0.0105 0.03 -0.091 -0.0708421423537703 -0.145944211289452 -0.0952 -0.6089 3559796 ACon1_001708 CC(=O)OC1CCC2(C)C(CC[C@@H]3[C@@H]2CCC4(C)C(CCC34O)C5=CC(=O)OC5)C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 F09 mock treatment 0.0 0.0217 0.05 -0.273 -0.262 -0.72 0.206 0.22615785764623 0.465915189242361 -0.118 -0.1371 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 F10 mock treatment 0.304 0.326 0.77 0.182 0.193 0.53 0.129 0.14915785764623 0.307284974289669 0.9252 0.9436 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 F11 compound treatment -0.111 -0.0893 -0.21 -0.143 -0.132 -0.36 0.0 0.0201578576462297 0.0415278609273661 -0.3075 -0.7281 3615449 ACon1_001709 C[C@H](CC/C=C(\C)/C(=O)O)[C@H]1CC[C@@]2(C)C3CC[C@@H]4[C@]5(C[C@@]35CC(O)[C@]12C)CC[C@H](OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C4(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 F12 compound treatment -0.462 -0.44 -1.04 -0.522 -0.511 -1.41 -0.476 -0.45584214235377 -0.939095286052913 -1.9516 -0.9845 3557871 ACon1_001710 OC(=O)[C@]1(C[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@@H](C1)OC(=O)/C=C/c4ccc(O)c(O)c4)OC(=O)/C=C/c5ccc(O)c(O)c5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 F13 compound treatment 0.049 0.0707 0.17 -0.087 -0.0765 -0.21 0.0 0.0201578576462297 0.0415278609273661 -0.0014 -0.005 3553379 ACon1_001711 CC(=O)OC[C@]1(C)[C@H](CC[C@@]2(C)[C@H]1C[C@H](OC(=O)C)[C@@]3(C)Oc4cc(oc(=O)c4[C@H](O)[C@H]23)c5cccnc5)OC(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 F14 compound treatment 0.148 0.17 0.4 -0.091 -0.0805 -0.22 0.071 0.0911578576462297 0.187797279909719 0.2112 0.4281 3615454 ACon1_001712 CC1CCC2C(C)(C)CCCC2(C)C1(O)C/C=C(\CCOC(=O)C)/C=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 F15 compound treatment -0.154 -0.132 -0.31 -0.227 -0.216 -0.59 -0.333 -0.31284214235377 -0.644496315426484 -0.8952 -0.962 3615457 ACon1_001713 CC1CC(=O)C2=C(CCC3(O)C(O)c4c(O)cccc4C(=O)C23)C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 F16 compound treatment 0.074 0.0957 0.23 0.0 0.0105 0.03 0.48 0.50015785764623 1.03039153855454 0.7415 0.7028 3615460 ACon1_001714 OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(=O)cc(Oc5ccc(O)cc5)oc4c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 F17 mock treatment -0.115 -0.0933 -0.22 0.0 0.0105 0.03 -0.033 -0.0128421423537703 -0.026456516909502 -0.1253 -0.5618 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 F18 mock treatment 0.045 0.0667 0.16 -0.048 -0.0375 -0.1 0.207 0.22715785764623 0.467975321904084 0.3013 0.5976 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 F19 compound treatment 0.043 0.0647 0.15 -0.095 -0.0845 -0.23 0.16 0.18015785764623 0.37114908680309 0.1681 0.3628 3559265 ACon1_001715 COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@@H]3C[C@H](C(=C32)C)c4ccoc4)[C@@H]5OC[C@@]6(C)C5[C@]1(C)[C@H](C[C@H]6OC(=O)C)OC(=O)/C(=C/C)/C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 F20 compound treatment -0.478 -0.456 -1.07 -0.286 -0.275 -0.76 -0.231 -0.21084214235377 -0.43436278393071 -1.3076 -0.9451 3615464 ACon1_001716 OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@H]3[C@H](O)[C@@H](Cl)[C@@](O)(COC(=O)c4ccccc4)[C@H]32)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 F21 compound treatment 0.042 0.0637 0.15 -0.286 -0.275 -0.76 -0.4 -0.37984214235377 -0.782525203761944 -0.8023 -0.7301 3615468 ACon1_001717 C[C@H](CC/C=C(\C)/C(=O)OC1OC(CO)C(O)C1O)[C@H]2CC(O)[C@@]3(C)C4CC[C@@H]5[C@]6(C[C@@]46CC(O)[C@]23C)CC[C@H](O[C@@H]7OC(COC8OC(CO)C(O)C(O)C8O)C(O)C(O)C7O)C5(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 F22 compound treatment -0.043 -0.0213 -0.05 0.1 0.111 0.3 -0.25 -0.22984214235377 -0.473505304503453 -0.127 -0.2249 3615471 ACon1_001718 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]3[C@@H]1C=CC43OC(=O)C(=C4)C(C)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 F23 compound treatment -0.792 -0.77 -1.81 -0.579 -0.568 -1.56 -0.931 -0.91084214235377 -1.876455647137 -3.0315 -0.997 3615473 ACon1_001719 CCCCCCCCC#CC#C/C=C/CCCC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 F24 compound treatment -0.043 -0.0213 -0.05 0.0 0.0105 0.03 -0.091 -0.0708421423537703 -0.145944211289452 -0.0965 -0.6147 3615477 ACon1_001720 COc1cc(nc(/C=N/O)c1SC)c2ccccn2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 G01 compound treatment -0.211 -0.189 -0.45 -0.045 -0.0345 -0.09 -0.148 -0.12784214235377 -0.263371773007679 -0.4639 -0.8818 3615480 ACon1_001721 C/C=C/C#CC#C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 G02 compound treatment 0.12 0.142 0.33 0.12 0.131 0.36 0.828 0.84815785764623 1.74731770483424 1.4083 0.7761 3615484 ACon1_001722 CC1OC(Oc2ccc(cc2)c3cc(=O)c4c(O)cc(OC5OC(CO)C(O)C(O)C5O)cc4o3)C(O)C(O)C1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 G03 mock treatment 0.043 0.0647 0.15 -0.136 -0.125 -0.34 0.02 0.0401578576462297 0.0827305141618315 -0.0634 -0.1645 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 G04 mock treatment -0.12 -0.0983 -0.23 0.167 0.178 0.49 -0.265 -0.24484214235377 -0.504407294429302 -0.1431 -0.1937 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 G05 compound treatment -0.16 -0.138 -0.33 0.043 0.0535 0.15 0.028 0.0481578576462297 0.0992115754556177 -0.0457 -0.1232 3552804 ACon1_001723 C[C@@H]1O[C@@H](Oc2ccc(cc2)c3coc4cc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc(O)c4c3=O)[C@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 G06 compound treatment -0.231 -0.209 -0.49 -0.167 -0.156 -0.43 -0.184 -0.16384214235377 -0.337536548829716 -0.7274 -0.9887 3615487 ACon1_001724 OCC1OC(C(OC(=O)c2cc(O)c(O)c(O)c2)C(OC(=O)c3cc(O)c(O)c(O)c3)C1O)c4c(O)cc(O)c(C(=O)c5ccc(O)cc5)c4O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 G07 compound treatment 0.04 0.0617 0.15 0.048 0.0585 0.16 0.0 0.0201578576462297 0.0415278609273661 0.2006 0.9095 3557601 ACon1_001725 CO[C@@H]1[C@H]2OC(=O)[C@@]3(CCCC(C)(C)C23)c4c(O)c(O)c(cc14)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 G08 compound treatment 0.037 0.0587 0.14 0.0 0.0105 0.03 0.172 0.19215785764623 0.395870678743769 0.3249 0.7733 3615490 ACon1_001726 CC1(CO)CC[C@@]2(COC34C=CC5[C@@]6(C)CC[C@H](OC7OCC(O)C(O)C7O)[C@@](C)(CO)C6CC[C@@]5(C)[C@]4(C)CC2O)C3C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 G09 compound treatment -0.387 -0.365 -0.86 0.24 0.251 0.69 -0.184 -0.16384214235377 -0.337536548829716 -0.2936 -0.2549 3559858 ACon1_001727 CCCCC[C@H](O)[C@H](O)/C=C/[C@@H](O)CCCCCCCC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 G10 compound treatment 0.192 0.214 0.5 -0.292 -0.281 -0.77 -0.054 -0.0338421423537703 -0.0697193028056908 -0.1966 -0.2125 3615494 ACon1_001728 COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](OC(=O)/C=C/c3ccc(O)cc3)[C@H](O)[C@H]2O)[C@H]4[C@@H]1[C@H](O)C[C@]4(C)OC(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 G11 compound treatment 0.167 0.189 0.44 0.125 0.136 0.37 0.094 0.11415785764623 0.235180331129354 0.607 0.9708 3557471 ACon1_001729 COC(=O)c1cccc2oc3cc(C)cc(O)c3c(=O)c12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 G12 compound treatment -0.105 -0.0833 -0.2 0.036 0.0465 0.13 0.029 0.0491578576462297 0.101271708117341 0.0191 0.0749 3615499 ACon1_001730 C[C@H]1CCc2cccnc2C(=O)OC[C@]3(C)O[C@@]45[C@H](OC(=O)C)[C@H]3[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@]5(COC(=O)C)[C@@H](OC(=O)c6ccccc6)[C@@H](O)[C@H](OC1=O)[C@]4(C)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 G13 compound treatment -1.982 -1.96 -4.61 -0.391 -0.38 -1.05 -0.16 -0.13984214235377 -0.288093364948358 -3.4324 -0.7245 3615503 ACon1_001731 CCCCCCCCCCCCCCCC(=O)CCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 G14 compound treatment -0.125 -0.103 -0.24 -0.346 -0.335 -0.92 -0.353 -0.33284214235377 -0.68569896866095 -1.0684 -0.9099 3557525 ACon1_001732 CC1OC(OC2C(O)C(OCCc3ccc(O)c(O)c3)OC(CO)C2OC(=O)/C=C/c4ccc(O)c(O)c4)C(OC5OCC(O)C(O)C5O)C(O)C1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 G15 compound treatment 0.04 0.0617 0.15 -0.042 -0.0315 -0.09 -0.088 -0.0678421423537703 -0.139763813304282 -0.0469 -0.2138 3615506 ACon1_001733 Cc1ccc(c(O)c1)C(O)(CO)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 G16 compound treatment -0.593 -0.571 -1.34 -0.773 -0.762 -2.1 -0.375 -0.35484214235377 -0.731021887218862 -2.4076 -0.9281 3615508 ACon1_001734 COc1cc(CCC(O)CC(O)CCc2ccc(O)c(O)c2)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 G17 compound treatment -0.192 -0.17 -0.4 0.174 0.185 0.51 -0.179 -0.15884214235377 -0.3272358855211 -0.1275 -0.176 3615509 ACon1_001735 COc1cccc2C(=O)c3c(C(O)c12)c(SCC(NC(=O)C)C(=O)O)cc4C(O)C(C)CC(=O)c43 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 G18 compound treatment -0.12 -0.0983 -0.23 -0.042 -0.0315 -0.09 -0.129 -0.10884214235377 -0.224229252434936 -0.3129 -0.9381 3615511 ACon1_001736 CCC(C)C(NC(=O)C(C)(C)NC(=O)C(C)(CC)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(=O)CCC(NC(=O)C)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 G19 mock treatment -0.111 -0.0893 -0.21 -0.143 -0.132 -0.36 0.033 0.0531578576462297 0.109512238764234 -0.2683 -0.6176 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 G20 mock treatment 0.0 0.0217 0.05 0.182 0.193 0.53 -0.111 -0.0908421423537703 -0.187146864523917 0.2268 0.4025 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 G21 compound treatment -0.042 -0.0203 -0.05 0.095 0.106 0.29 0.219 0.23915785764623 0.492696913844763 0.4243 0.7395 2106469 ACon1_001737 COc1ccc2ccc(=O)oc2c1C(O)C(O)C(=C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 G22 compound treatment 0.042 0.0637 0.15 -0.083 -0.0725 -0.2 0.161 0.18115785764623 0.373209219464813 0.187 0.4167 3615514 ACon1_001738 COC1=CC(=O)OC1C(O)C(O)C(OC(=O)C)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 G23 compound treatment -0.261 -0.239 -0.56 0.091 0.102 0.28 -0.343 -0.32284214235377 -0.665097642043717 -0.548 -0.5989 3615516 ACon1_001739 C[C@@H]1O[C@@H](Oc2ccc(cc2O)C3Oc4cc(O)cc(O)c4C(=O)C3O)[C@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 G24 compound treatment -0.12 -0.0983 -0.23 0.043 0.0535 0.15 0.025 0.0451578576462297 0.0930311774704479 0.0051 0.0176 3559198 ACon1_001740 C[C@H]1[C@@]2(O)[C@H](CC3C4CC=C5C[C@H](CC[C@]5(C)C4CC[C@@]32C)O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)O[C@@]91CCC(C)CO9 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 H01 compound treatment 0.129 0.151 0.35 -0.611 -0.6 -1.65 0.341 0.36115785764623 0.744033098575003 -0.3184 -0.1726 3615520 ACon1_001741 CC(=O)OC[C@]1(C)[C@@H](CC[C@@]2(C)C3CCC4CC3(CC4(O)CO)CC[C@H]12)OC(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 H02 compound treatment 0.037 0.0587 0.14 -0.034 -0.0235 -0.06 -0.161 -0.14084214235377 -0.290153497610081 -0.1251 -0.3817 3615525 ACon1_001742 COC(=O)[C@H](O)[C@H]1C(C)(C)[C@H](OC(=O)C)[C@]2(O)CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CCC3[C@@]1(C)C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 H03 mock treatment -0.286 -0.264 -0.62 -0.5 -0.489 -1.34 -0.167 -0.14684214235377 -0.302514293580421 -1.3102 -0.8664 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 H04 mock treatment -0.038 -0.0163 -0.04 -0.296 -0.285 -0.78 0.04 0.0601578576462297 0.123933167396297 -0.4035 -0.5075 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 H05 compound treatment -0.542 -0.52 -1.22 -0.609 -0.598 -1.64 -0.375 -0.35484214235377 -0.731021887218862 -2.0782 -0.9549 3615530 ACon1_001743 COc1c(O)cc2c(=O)oc3c(OC)c(O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)cc5c(=O)oc1c2c53 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 H06 compound treatment -0.125 -0.103 -0.24 0.087 0.0975 0.27 -0.226 -0.20584214235377 -0.424062120622094 -0.2305 -0.4134 3552916 ACon1_001744 C[C@H](/C=C/C=C(\C)/C(=O)N[C@H]1[C@@H](C)[C@@H](C)OC1=O)[C@H]2CC[C@@]3(C)[C@@H]4CCC5[C@]6(C[C@@]46CC[C@]23C)CC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]9O[C@H](CO[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)[C@@H](O)[C@H](O)[C@H]9O[C@@H]%11O[C@@H](C)[C@H](O)[C@@H](O)[C@H]%11O)C5(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 H07 compound treatment 0.0 0.0217 0.05 -0.087 -0.0765 -0.21 0.115 0.13515785764623 0.278443117025543 0.0689 0.1954 2060370 ACon1_001745 COc1cc2OCOc2cc1c3coc4c5C=CC(C)(C)Oc5c(OC)cc4c3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 H08 compound treatment 0.185 0.207 0.49 0.1 0.111 0.3 -0.091 -0.0708421423537703 -0.145944211289452 0.3718 0.6285 3559797 ACon1_001746 CO[C@H]1C[C@H](OC2CCC3(C)[C@@H](CCC4C3CCC5(C)C(CC(OC(=O)C)C45O)C6=CC(=O)OC6)C2)O[C@@H](C)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 H09 compound treatment 0.423 0.445 1.05 0.125 0.136 0.37 -0.107 -0.0868421423537703 -0.178906333877024 0.7157 0.6363 3615536 ACon1_001747 CC1OC(O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C5[C@@H]6CC(C)(C)C[C@@H](O)[C@]6(C)CC[C@]54C)[C@@]2(C)CO)C(OC7OC(C(O)C(O)C7OC8OCC(O)C(O)C8O)C(=O)O)C(O)C1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 H10 compound treatment 0.5 0.522 1.23 0.286 0.297 0.81 0.286 0.30615785764623 0.630725802180222 1.5431 0.963 3559799 ACon1_001748 C[C@@H]1O[C@@H](OC2CCC3(C)[C@@H](CCC4C3CCC5(C)C(CCC45O)C6=CC(=O)OC6)C2)[C@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 H11 compound treatment 0.357 0.379 0.89 -0.042 -0.0315 -0.09 0.0 0.0201578576462297 0.0415278609273661 0.4884 0.5451 3055308 ACon1_001749 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]3[C@@H](C)[C@@H](O)C[C@@H]31 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 H12 compound treatment 0.25 0.272 0.64 0.219 0.23 0.63 -0.086 -0.0658421423537703 -0.135643547980836 0.6548 0.7211 3615541 ACon1_001750 CCCC1=CC(=O)C(O)C1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 H13 compound treatment -0.421 -0.399 -0.94 -0.083 -0.0725 -0.2 -0.222 -0.20184214235377 -0.415821589975201 -0.8974 -0.8576 3558466 ACon1_001751 O[C@H]1Cc2c(O)cc(O)cc2O[C@H]1c3ccc(O)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 H14 compound treatment -0.241 -0.219 -0.52 0.12 0.131 0.36 -0.094 -0.0738421423537703 -0.152124609274622 -0.1786 -0.2763 3615544 ACon1_001752 C[C@@H]1C[C@H]2OC(=O)[C@@]3(C)CCC[C@](C)(C23)[C@]41CCC5(COC(O)C5)O4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 H15 compound treatment -0.043 -0.0213 -0.05 -0.375 -0.364 -1.0 -0.205 -0.18484214235377 -0.380799334725905 -0.827 -0.7711 3615548 ACon1_001753 COc1ccc(CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(=O)C)c3cc(C)oc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 H16 compound treatment -0.667 -0.645 -1.52 -0.455 -0.444 -1.22 -0.406 -0.38584214235377 -0.794885999732283 -2.0405 -0.9697 3615551 ACon1_001754 COc1cc2C[C@@H]3[C@H](COC3=O)[C@@H](OC(=O)C)c4cc5OCOc5cc4-c2c(OC)c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 H17 compound treatment -0.25 -0.228 -0.54 0.04 0.0505 0.14 0.0 0.0201578576462297 0.0415278609273661 -0.206 -0.3702 3615554 ACon1_001755 CC1OC(OCC2OC(O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CCC6=C5CC[C@]7(CCC(C)(C)CC67)C(=O)OC8OC(CO)C(O)C(O)C8O)C3(C)C)C(O)C(O)C2O)C(O)C(O)C1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 H18 compound treatment 0.314 0.336 0.79 -0.25 -0.239 -0.66 -0.108 -0.0878421423537703 -0.180966466538748 -0.0285 -0.0273 3615558 ACon1_001756 C[C@@H]1O[C@H]2Oc3c(oc4cc(O)c(c(O)c4c3=O)-c5cc(/C=C/C(=O)OC[C@H]6O[C@@H](O[C@H]([C@H]1O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]6O)ccc5O)c7ccc(O)c(O)c7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 H19 mock treatment -0.12 -0.0983 -0.23 -0.2 -0.189 -0.52 -0.297 -0.27684214235377 -0.570331539604446 -0.7634 -0.947 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 H20 mock treatment 0.077 0.0987 0.23 0.16 0.171 0.47 -0.056 -0.0358421423537703 -0.0738395681291373 0.3619 0.6853 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 H21 compound treatment -0.76 -0.738 -1.74 -0.36 -0.349 -0.96 -0.357 -0.33684214235377 -0.693939499307843 -1.9578 -0.9312 3615562 ACon1_001757 CC1CCC2C(C)(C=O)C(O)CCC2(C)C1CC/C(=C\C(=O)O)/C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 H22 compound treatment -0.148 -0.126 -0.3 -0.12 -0.109 -0.3 -0.132 -0.11184214235377 -0.230409650420106 -0.4783 -0.9932 3558771 ACon1_001758 CC1CC[C@@]2(CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C)C(O)C(O)C6O)C(C)(C)C5CC[C@]43C)C2C1C)C(=O)OC7OC(COC8OC(CO)C(O)C(O)C8O)C(O)C(O)C7O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 H23 compound treatment 0.038 0.0597 0.14 -0.043 -0.0325 -0.09 -0.031 -0.0108421423537703 -0.0223362515860555 0.0166 0.0992 3615567 ACon1_001759 COc1ccc2c3[C@H](OCC=C(C)C)[C@]4(O)N([C@H]5CC(C)(C)OO[C@H](C=C(C)C)n(c53)c2c1)C(=O)[C@@H]6CCCN6C4=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 H24 compound treatment -0.059 -0.0373 -0.09 -0.036 -0.0255 -0.07 -0.118 -0.0978421423537703 -0.20156779315598 -0.2075 -0.8992 1055133 ACon1_001760 COc1ccc2C(OC(=O)c2c1OC)C3N(C)CCc4cc5OCOc5c(OC)c34 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 I01 compound treatment 0.674 0.696 1.64 -0.214 -0.203 -0.56 -0.14 -0.11984214235377 -0.246890711713892 0.4795 0.2745 3615574 ACon1_001761 CNC1CCC23CC34CCC5(C)C(C(C)N(C)C(=O)C)C(O)CC5(C)C4CCC2C1=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 I02 compound treatment -0.125 -0.103 -0.24 0.0 0.0105 0.03 -0.2 -0.17984214235377 -0.370498671417289 -0.3375 -0.7601 3615576 ACon1_001762 C[C@@H]1O[C@@H](OC(=O)[C@@]23CCC(C)(C)CC3C4=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6CC[C@@]5(C)[C@]4(C)C[C@H]2O)[C@@H](O[C@@H]8OC[C@@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O[C@@H]%10OC[C@@H](O)[C@@H](O)[C@@H]%10O)[C@@H]9O)[C@H](O)[C@H]8O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 I03 compound treatment 0.0 0.0217 0.05 0.0 0.0105 0.03 -0.069 -0.0488421423537703 -0.10062129273154 -0.012 -0.1027 3555361 ACon1_001763 COCC1C(=O)O[C@H]2C[C@@]3(C)OC(=O)/C(=C/C)/[C@]43CC[C@@](C)(O)CC(=O)[C@]12O4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 I04 compound treatment 0.16 0.182 0.43 -0.048 -0.0375 -0.1 0.067 0.0871578576462297 0.179556749262825 0.291 0.6128 3615580 ACon1_001764 CC1(C)C[C@H]2C3=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@]2(CC1O)C(=O)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 I05 mock treatment 0.16 0.182 0.43 -0.1 -0.0895 -0.25 0.065 0.0851578576462297 0.175436483939379 0.2061 0.3939 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 I06 mock treatment 0.0 0.0217 0.05 -0.15 -0.139 -0.38 -0.133 -0.11284214235377 -0.232469783081829 -0.326 -0.7228 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 I07 compound treatment -0.252 -0.23 -0.54 0.05 0.0605 0.17 0.1 0.12015785764623 0.247541127099694 -0.0739 -0.1195 3615585 ACon1_001765 O[C@@H]1[C@@H](COC(=O)/C=C/c2ccc(O)cc2)O[C@@H](Oc3cc(O)c4C(=O)CC(Oc4c3)c5ccc(O)cc5)[C@H](O)[C@H]1OC(=O)/C=C/c6ccc(O)cc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 I08 compound treatment -0.13 -0.108 -0.25 -0.136 -0.125 -0.34 -0.139 -0.11884214235377 -0.244830579052169 -0.4875 -0.9875 3615588 ACon1_001766 C[C@H]1[C@H](O)C=CC2=CC(=O)[C@@](O)(C[C@]12C)C(=C)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 I09 compound treatment 0.217 0.239 0.56 0.286 0.297 0.81 0.333 0.35315785764623 0.727552037281216 1.2146 0.989 3554244 ACon1_001767 CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 I10 compound treatment -0.518 -0.496 -1.17 -0.81 -0.799 -2.2 -1.226 -1.20584214235377 -2.48419478234537 -3.3766 -0.9605 3615592 ACon1_001768 C[C@H]1CCc2ccncc2C(=O)OC[C@]3(C)O[C@@]45[C@H](OC(=O)C)[C@H]3[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@]5(COC(=O)C)[C@@H](OC(=O)C)[C@@H](O)[C@H](O)[C@]4(C)OC1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 I11 compound treatment -0.08 -0.0583 -0.14 -0.273 -0.262 -0.72 -0.176 -0.15584214235377 -0.32105548753593 -0.681 -0.8499 3555007 ACon1_001769 COc1cc(OC)c2c(O)c3C(=O)CC(C)(O)Oc3cc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 I12 compound treatment -0.043 -0.0213 -0.05 -0.163 -0.152 -0.42 0.281 0.30115785764623 0.620425138871606 0.0874 0.1164 3615597 ACon1_001770 COC1OC(=O)C(CCC2(C)C(C)CCC3(C)C2CC(O)C(O)C43CO4)C1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 I13 compound treatment -0.085 -0.0633 -0.15 -0.192 -0.181 -0.5 0.345 0.36515785764623 0.752273629221896 0.0604 0.0661 3615600 ACon1_001771 COc1ccc(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)cc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 I14 compound treatment -0.576 -0.554 -1.3 -0.333 -0.322 -0.89 -0.36 -0.33984214235377 -0.700119897293013 -1.6687 -0.9673 3615602 ACon1_001772 COc1cc(O)c-2c(CCc3cc(O)c(OC)cc32)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 I15 compound treatment 0.0 0.0217 0.05 0.0 0.0105 0.03 0.0 0.0201578576462297 0.0415278609273661 0.0701 0.9762 3615604 ACon1_001773 O[C@@H]1[C@@H](Oc2c([C@H]3C[C@@H](Oc4cc(O)ccc34)c5ccc(O)c(O)c5)c(O)cc(O)c2C1=O)c6ccc(O)c(O)c6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 I16 compound treatment 0.0 0.0217 0.05 0.15 0.161 0.44 -0.037 -0.0168421423537703 -0.0346970475563951 0.2641 0.5928 3615608 ACon1_001774 CC1(C)C2CC[C@]3(C[C@H]4CC[C@H]3[C@@]52CC[C@@]1(O)OC5)CC4(O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 I17 compound treatment 0.25 0.272 0.64 0.0 0.0105 0.03 -0.214 -0.19384214235377 -0.399340528681415 0.1551 0.2057 3615612 ACon1_001775 OC[C@H]1O[C@@H](Oc2ccc(C(=O)CCc3ccc(O)cc3)c(O)c2)[C@H](O)[C@@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 I18 compound treatment 0.136 0.158 0.37 0.105 0.116 0.32 -0.29 -0.26984214235377 -0.555910610972384 0.0765 0.1034 3558031 ACon1_001776 COc1ccc(/C=C/C(=O)OC2C(C)OC(OC3C4OC4(CO)C5C3C=COC5OC6OC(CO)C(O)C(O)C6O)C(O)C2O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 I19 compound treatment 0.174 0.196 0.46 0.0 0.0105 0.03 -0.138 -0.11784214235377 -0.242770446390446 0.1423 0.273 3554120 ACon1_001777 CCC(C)[C@@H]1N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC1=O)C(C)C)C(C)C)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 I20 compound treatment 0.174 0.196 0.46 -0.091 -0.0805 -0.22 -0.414 -0.39384214235377 -0.81136706102607 -0.3303 -0.3446 3559162 ACon1_001778 Oc1ccc(cc1)[C@H]2[C@H]([C@@H]3[C@H](c4ccc(O)cc4)c5ccc(O)cc5OC3=O)C(=O)Oc6cc(O)ccc26 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 I21 mock treatment 0.0 0.0217 0.05 -0.045 -0.0345 -0.09 -0.243 -0.22284214235377 -0.45908437587139 -0.2903 -0.6157 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 I22 mock treatment -0.773 -0.751 -1.77 -0.476 -0.465 -1.28 -0.606 -0.58584214235377 -1.20691253207694 -2.4557 -0.9849 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 I23 compound treatment 0.083 0.105 0.25 -0.043 -0.0325 -0.09 -0.156 -0.13584214235377 -0.279852834301465 -0.0709 -0.185 3615618 ACon1_001779 COc1cc(CCC(=O)O)oc(=O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 I24 compound treatment 0.545 0.567 1.33 -0.148 -0.137 -0.38 0.182 0.20215785764623 0.416472005361002 0.792 0.5474 3615620 ACon1_001780 CC(C)C(=C)CCC(C)[C@H]1CC=C2C3=C([C@@H](O)[C@H](OC(=O)C)[C@]12C)[C@@]4(C)C[C@@H](O)[C@H](O)C(C)(C)C4CC3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 J01 compound treatment 0.094 0.116 0.27 0.087 0.0975 0.27 -0.115 -0.0948421423537703 -0.195387395170811 0.199 0.4639 3615624 ACon1_001781 CC(=CCc1c(O)ccc2cc(O)c(=O)oc12)COC3OC(CO)C(O)C(O)C3O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 J02 compound treatment -0.074 -0.0523 -0.12 0.381 0.392 1.08 -0.071 -0.0508421423537703 -0.104741558054986 0.4896 0.45 3615625 ACon1_001782 CC1OC(OC2C(O)C(OC3CCC4(C)C(CCC5(C)C4CC=C6C7CC(C)(C)CCC7(CCC65C)C(=O)OC8OC(CO)C(OC9OCC(OC%10OCC(O)C(O)C%10O)C(O)C9O)C(O)C8O)C3(C)C)OC(C2O)C(=O)O)C(O)C(O)C1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 J03 compound treatment 0.083 0.105 0.25 -0.286 -0.275 -0.76 -0.346 -0.32584214235377 -0.671278040028887 -0.6824 -0.6554 3615627 ACon1_001783 CC1(CO)CC(O)[C@@]2(CCC34CC4(C=CC5[C@@]6(C)C[C@@H](O)[C@H](O)C(CO)(CO)C6CC[C@]53C)C2C1)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 J04 compound treatment -0.038 -0.0163 -0.04 0.143 0.154 0.42 0.0 0.0201578576462297 0.0415278609273661 0.2454 0.5764 3558573 ACon1_001784 C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@@]45CCC(C)(C)CC5C6=CCC7[C@@]8(C)CC[C@H](O)C(C)(C)C8CC[C@@]7(C)[C@]6(C)CC4)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 J05 mock treatment 0.0 0.0217 0.05 -0.048 -0.0375 -0.1 -0.182 -0.16184214235377 -0.33341628350627 -0.2225 -0.631 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 J06 mock treatment 0.0 0.0217 0.05 0.182 0.193 0.53 0.16 0.18015785764623 0.37114908680309 0.5491 0.8471 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 J07 compound treatment 0.0 0.0217 0.05 -0.048 -0.0375 -0.1 0.037 0.0571578576462297 0.117752769411127 0.038 0.2309 3615632 ACon1_001785 COc1cc(O)cc(C)c1C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)NC(C)C(=O)O)c(O)c3)c(OC)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 J08 compound treatment -0.12 -0.0983 -0.23 -0.194 -0.183 -0.5 -0.192 -0.17184214235377 -0.354017610123503 -0.629 -0.9559 3559809 ACon1_001786 CO[C@H]1[C@@H](O)[C@@H](C)O[C@@H](OC2CCC3(C)C(CC[C@@H]4[C@@H]3CCC5(C)C(C(O)CC45O)C6=CC(=O)OC6)C2)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 J09 compound treatment -0.609 -0.587 -1.38 -0.333 -0.322 -0.89 -0.152 -0.13184214235377 -0.271612303654572 -1.4661 -0.8812 3557709 ACon1_001787 COc1cc(cc(OC)c1O)C2C(COC3OC(CO)C(O)C(O)C3O)C(CO)Cc4cc(OC)c(O)c(OC)c24 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 J10 compound treatment 0.0 0.0217 0.05 0.0 0.0105 0.03 0.353 0.37315785764623 0.768754690515682 0.49 0.6355 3559803 ACon1_001788 CC12CC[C@H]3C(CCC4(O)CC(O)CCC34O)C2(O)CCC1C5=CC(=O)OC5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 J11 compound treatment -0.167 -0.145 -0.34 0.2 0.211 0.58 0.1 0.12015785764623 0.247541127099694 0.2795 0.3903 3559166 ACon1_001789 COc1cc2OCOc2cc1c3coc4c5C=CC(C)(C)Oc5ccc4c3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 J12 compound treatment -0.136 -0.114 -0.27 -0.25 -0.239 -0.66 0.744 0.76415785764623 1.57426656124948 0.3737 0.2164 3615637 ACon1_001790 O[C@@H]1CO[C@@H](OC(CCc2ccc(O)cc2)CC(=O)CCc3ccc(O)cc3)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 J13 compound treatment -1.162 -1.14 -2.68 -0.542 -0.531 -1.46 -0.481 -0.46084214235377 -0.949395949361529 -2.94 -0.9192 3557350 ACon1_001791 C[C@@H]1CC(=O)c2c(C1)ccc3C(=O)c4c(O)cccc4C(=O)c32 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 J14 compound treatment -0.038 -0.0163 -0.04 0.045 0.0555 0.15 0.0 0.0201578576462297 0.0415278609273661 0.0899 0.5522 3615642 ACon1_001792 CC1(CCCC2(C)C3CCC(=C)C(C=C)C3CCC12)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 J15 compound treatment -0.083 -0.0613 -0.14 0.0 0.0105 0.03 -0.276 -0.25584214235377 -0.527068753708258 -0.3709 -0.6778 3615644 ACon1_001793 Cc1cc2c(CO)cc(SCC(O)C(=O)O)cc2o1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 J16 compound treatment 0.12 0.142 0.33 -0.227 -0.216 -0.59 -0.259 -0.23884214235377 -0.492046498458962 -0.4351 -0.5175 3615646 ACon1_001794 OCC1OC(Oc2c(O)cccc2COC(=O)C3(O)C=CCCC3=O)C(O)C(O)C1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 J17 compound treatment 0.154 0.176 0.41 -0.1 -0.0895 -0.25 -0.077 -0.0568421423537703 -0.117102354025326 0.0291 0.0587 3615649 ACon1_001795 OC(CNC(=O)/C=C/c1ccc(O)cc1)c2ccc(O)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 J18 compound treatment -0.13 -0.108 -0.25 0.238 0.249 0.68 0.357 0.37715785764623 0.776995221162575 0.6957 0.653 3615653 ACon1_001796 C[C@@H]1O[C@H]2Oc3c(oc4cc(O)c(c(O)c4c3=O)-c5cc(/C=C/C(=O)OC[C@H]6O[C@@H](O[C@H]([C@H]1O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]6O)ccc5O)c7ccc(O)cc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 J19 compound treatment 0.238 0.26 0.61 -0.048 -0.0375 -0.1 -0.179 -0.15884214235377 -0.3272358855211 0.1043 0.1489 3615657 ACon1_001797 COCC1OC(OC(C)(C)C(O)CCC2(C)C/C(=C/3\CCC4C3(C)CC(O)C5OC(CCC45C)C(C)(C)OC6OC(COC)C(O)C(O)C6NC(=O)C)/CCC2O)C(NC(=O)C)C(O)C1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 J20 compound treatment -0.304 -0.282 -0.66 0.25 0.261 0.72 0.357 0.37715785764623 0.776995221162575 0.4784 0.3834 3615662 ACon1_001798 CC1OC(Oc2cc(O)c3c(=O)cc(oc3c2C4OC(CO)C(O)C(O)C4O)c5ccc(O)cc5)C(O)C(O)C1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 J21 mock treatment -1.125 -1.1 -2.6 -1.217 -1.21 -3.32 -1.677 -1.65684214235377 -3.41331461278257 -5.3832 -0.9932 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 J22 mock treatment -0.167 -0.145 -0.34 0.182 0.193 0.53 -0.091 -0.0708421423537703 -0.145944211289452 0.0238 0.0368 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 J23 compound treatment 0.227 0.249 0.58 0.15 0.161 0.44 0.158 0.17815785764623 0.367028821479643 0.8043 0.9815 3615664 ACon1_001799 CC(C)CC1NC(=O)C(CC(C)C)N(O[C@@H]2O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 J24 compound treatment -0.12 -0.0983 -0.23 0.1 0.111 0.3 -0.077 -0.0568421423537703 -0.117102354025326 -0.0258 -0.0646 3615667 ACon1_001800 COc1ccc2nccc(C(O)[C@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 K01 compound treatment -0.226 -0.204 -0.48 0.0 0.0105 0.03 -0.074 -0.0538421423537703 -0.110921956040156 -0.3249 -0.6573 3615669 ACon1_001801 CCN1CC2(COC)CCC(O)C3(C4CC5C(O)C4C(O)(CC5OC)C6C(OC)C32)C61 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 K02 compound treatment -0.567 -0.545 -1.28 -0.158 -0.147 -0.41 -0.457 -0.43684214235377 -0.89995276548017 -1.4942 -0.9231 3615671 ACon1_001802 CC1=CCC(CC1)C(C)(C)O[C@@H]2O[C@H](CO[C@@H]3O[C@H](COC(=O)c4cc(O)c(O)c(O)c4)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 K03 compound treatment 0.167 0.189 0.44 0.0 0.0105 0.03 0.118 0.13815785764623 0.284623515010712 0.4373 0.8282 3558951 ACon1_001803 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)C5CC[C@]43C)[C@@H]2C1)C(=O)O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 K04 compound treatment -0.167 -0.145 -0.34 -0.167 -0.156 -0.43 0.067 0.0871578576462297 0.179556749262825 -0.3419 -0.5917 3615676 ACon1_001804 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3ccc(CC=C)cc3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 K05 compound treatment -0.12 -0.0983 -0.23 -0.091 -0.0805 -0.22 -0.08 -0.0598421423537703 -0.123282752010496 -0.3324 -0.9693 3555002 ACon1_001805 COc1cc(oc(=O)c1)[C@H](Cc2ccccc2)NC(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 K06 compound treatment -0.042 -0.0203 -0.05 0.217 0.228 0.63 -0.211 -0.19084214235377 -0.393160130696245 0.1064 0.1437 3615680 ACon1_001806 C/C(=C/CCC(CO)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(OC6OC(CO)C(O)C(O)C6O)C4(C)C)/COC7OC(COC8OC(CO)C(O)C(O)C8O)C(O)C(O)C7O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 K07 mock treatment -0.077 -0.0553 -0.13 -0.182 -0.171 -0.47 -0.143 -0.12284214235377 -0.253071109699062 -0.4933 -0.8962 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 K08 mock treatment -0.043 -0.0213 -0.05 -0.045 -0.0345 -0.09 -0.114 -0.0938421423537703 -0.193327262509087 -0.1953 -0.8834 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 K09 compound treatment -0.042 -0.0203 -0.05 0.048 0.0585 0.16 -0.094 -0.0738421423537703 -0.152124609274622 -0.0226 -0.0997 3553885 ACon1_001807 CC1(CC(=O)O)CCC2(O1)C(=CCC3C(C)(C)C(O)CCC32C)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 K10 compound treatment 0.167 0.189 0.44 0.083 0.0935 0.26 0.114 0.13415785764623 0.276382984363819 0.5642 0.9684 3615685 ACon1_001808 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]3[C@@H]1[C@@H](C[C@]3(C)OC(=O)C)OC(=O)/C=C\c4ccc(O)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 K11 compound treatment -0.583 -0.561 -1.32 -0.174 -0.163 -0.45 -0.75 -0.72984214235377 -1.50357163536509 -1.8898 -0.9214 3558491 ACon1_001809 COc1cc(ccc1O)[C@H]2OC[C@@H]3[C@H](OC[C@H]23)c4ccc(O)c(OC)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 K12 compound treatment 0.192 0.214 0.5 -0.125 -0.114 -0.31 0.075 0.0951578576462297 0.196037810556612 0.2218 0.3552 3615689 ACon1_001810 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]3[C@@H]1[C@@H](C[C@]3(C)O)OC(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 K13 compound treatment -0.704 -0.682 -1.61 -0.261 -0.25 -0.69 -0.333 -0.31284214235377 -0.644496315426484 -1.6962 -0.9111 3557476 ACon1_001811 OCC1OC(C(O)C(O)C1O)c2c(O)c(C3OCC(O)C(O)C3O)c4oc(cc(=O)c4c2O)c5ccc(O)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 K14 compound treatment -0.419 -0.397 -0.93 -0.122 -0.111 -0.31 -0.424 -0.40384214235377 -0.831968387643302 -1.1968 -0.929 3615693 ACon1_001812 OC[C@H]1O[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 K15 mock treatment -0.04 -0.0183 -0.04 -0.043 -0.0325 -0.09 -0.229 -0.20884214235377 -0.430242518607264 -0.3248 -0.7357 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 K16 mock treatment -0.217 -0.195 -0.46 -0.208 -0.197 -0.54 -0.257 -0.23684214235377 -0.487926233135515 -0.8603 -0.9976 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 K17 compound treatment -0.045 -0.0233 -0.05 -0.182 -0.171 -0.47 -0.12 -0.0998421423537703 -0.205688058479427 -0.4225 -0.8172 3615697 ACon1_001813 CC(=CCc1cc(CC(N)C(=O)O)ccc1O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 K18 compound treatment -0.091 -0.0693 -0.16 -0.13 -0.119 -0.33 0.065 0.0851578576462297 0.175436483939379 -0.1824 -0.4489 3615699 ACon1_001814 Cc1cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c(O)c1C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 K19 compound treatment -0.111 -0.0893 -0.21 -0.091 -0.0805 -0.22 0.033 0.0531578576462297 0.109512238764234 -0.1858 -0.5731 1012497 ACon1_001815 NC(Cc1c[nH]c2ccccc12)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 K20 compound treatment -0.043 -0.0213 -0.05 0.64 0.651 1.79 -0.216 -0.19584214235377 -0.403460794004861 0.7701 0.4201 3558198 ACon1_001816 C[C@@H]1O[C@@H](O[C@@H]2[C@@H]3O[C@]3(CO)[C@@H]4[C@H]2C=CO[C@H]4O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H](OC(=O)/C=C/c6ccc(O)c(O)c6)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 K21 compound treatment -1.038 -1.02 -2.39 -0.524 -0.513 -1.41 -0.719 -0.69884214235377 -1.43970752285167 -3.0262 -0.9677 3615703 ACon1_001817 COC(CCc1ccc(O)c(O)c1)CC(=O)CCc2ccc(O)c(O)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 K22 compound treatment 0.091 0.113 0.27 -0.043 -0.0325 -0.09 0.114 0.13415785764623 0.276382984363819 0.2611 0.6641 3615705 ACon1_001818 C/C=C/C=C/C(=O)O[C@@H]1C=C(CO)[C@](O)(CO)[C@@]2(C)CCCC(C)(C)[C@H]12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 K23 mock treatment -0.792 -0.77 -1.81 -0.348 -0.337 -0.93 -0.788 -0.76784214235377 -1.58185667651057 -2.4949 -0.9678 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 K24 mock treatment -0.28 -0.258 -0.61 -0.16 -0.149 -0.41 -0.237 -0.21684214235377 -0.44672357990105 -0.8459 -0.985 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 L01 compound treatment -1.667 -1.65 -3.87 -0.484 -0.473 -1.3 -0.429 -0.40884214235377 -0.842269050951919 -3.4721 -0.8328 3557532 ACon1_001819 C[C@@H](O)/C=C/[C@@]1(O)C(C)(C)C[C@@H](C[C@@]1(C)O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 L02 compound treatment -0.037 -0.0153 -0.04 -0.042 -0.0315 -0.09 -0.062 -0.0418421423537703 -0.086200364099477 -0.1205 -0.9467 3615710 ACon1_001820 COc1c(O)c2c(=O)c(O)c(oc2cc1O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c4ccc(O)c(O)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 L03 compound treatment -0.087 -0.0653 -0.15 -0.13 -0.119 -0.33 0.133 0.15315785764623 0.315525504936562 -0.0961 -0.2 3615714 ACon1_001821 COc1cc(O)c(C(=O)CCc2ccccc2)c(O)c1Cc3ccccc3O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 L04 compound treatment -0.042 -0.0203 -0.05 0.391 0.402 1.1 0.167 0.18715785764623 0.385570015435153 0.832 0.7113 3615716 ACon1_001822 C[C@@]1([C@H](O)CC[C@]2(C)C3CCC(=C)[C@H](C=C)[C@@H]3CC[C@@]12O)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 L05 compound treatment -0.16 -0.138 -0.33 -0.364 -0.353 -0.97 -0.286 -0.26584214235377 -0.54767008032549 -1.0648 -0.9168 3615720 ACon1_001823 COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1C(O)C=C3CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 L06 compound treatment 0.789 0.811 1.91 0.0 0.0105 0.03 -0.243 -0.22284214235377 -0.45908437587139 0.8527 0.4347 3557431 ACon1_001824 CC(C)CCCCCCCCC/C=C/C(=O)NC1C(O)C(O)C(CC(O)C2OC(C(O)C2O)n3ccc(=O)[nH]c3=O)OC1OC4OC(CO)C(O)C(O)C4NC(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 L07 mock treatment -0.143 -0.121 -0.29 -0.077 -0.0665 -0.18 -0.27 -0.24984214235377 -0.514707957737918 -0.5674 -0.9207 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 L08 mock treatment -0.077 -0.0553 -0.13 0.318 0.329 0.9 0.189 0.20915785764623 0.430892933993065 0.6948 0.6888 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 L09 compound treatment -0.088 -0.0663 -0.16 -0.08 -0.0695 -0.19 0.071 0.0911578576462297 0.187797279909719 -0.0919 -0.2964 3615722 ACon1_001825 COC1CC(OC2CCC3(C)C(CCC4(O)C3CC(O)C5(C)C(O)(CCC54O)C(=O)C)C2)OC(C)C1OC6CC(OC)C(OC7OC(C)C(O)C(OC)C7O)C(C)O6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 L10 compound treatment -0.115 -0.0933 -0.22 0.2 0.211 0.58 -0.108 -0.0878421423537703 -0.180966466538748 0.1027 0.1594 3559811 ACon1_001826 C[C@H]1O[C@H](C[C@H](OC(=O)C)[C@@H]1O)O[C@@H]2[C@@H](C)O[C@H](C[C@@H]2O)O[C@@H]3[C@@H](C)O[C@H](C[C@@H]3O)OC4CC(O)C5(C)C(CC[C@@H]6[C@@H]5CCC7(C)C(CCC67O)C8=CC(=O)OC8)C4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 L11 compound treatment -0.16 -0.138 -0.33 -0.178 -0.167 -0.46 -0.187 -0.16684214235377 -0.343716946814886 -0.652 -0.9877 3615725 ACon1_001827 COC(=O)C(NC(=O)c1cccc(NC=O)c1O)C(C)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 L12 compound treatment 0.065 0.0867 0.2 -0.036 -0.0255 -0.07 0.105 0.12515785764623 0.25784179040831 0.2262 0.673 3615727 ACon1_001828 Cc1cc2C(=O)OC(c2c(O)c1)c3c(O)cccc3O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 L13 compound treatment 0.0 0.0217 0.05 0.0 0.0105 0.03 -0.161 -0.14084214235377 -0.290153497610081 -0.1214 -0.4101 3557341 ACon1_001829 C[C@H]1[C@H]2[C@H](CC3[C@@H]4CC=C5C[C@H](CC[C@]5(C)C4CC[C@]23C)O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)O[C@@]91CC[C@@](C)(CO)O9 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 L14 compound treatment 0.074 0.0957 0.23 0.154 0.165 0.45 0.114 0.13415785764623 0.276382984363819 0.5505 0.9562 3615729 ACon1_001830 COC1CC(OC2C(C)OC(CC2OC)OC3C(C)OC(CC3OC)OC4C(C)OCC(OC5C(O)C(O[C@H]6CC[C@]7(C)C8CC(OC(=O)c9ccccc9)[C@]%10(C)[C@@](O)(CC[C@]%10(O)[C@]8(O)CC=C7C6)C(=O)C)OC(CO)C5OC%11OC(CO)C(O)C(O)C%11O)C4OC)OC(C)C1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 L15 mock treatment -0.13 -0.108 -0.25 -0.217 -0.206 -0.57 -0.094 -0.0738421423537703 -0.152124609274622 -0.5625 -0.8786 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 L16 mock treatment -0.125 -0.103 -0.24 -0.261 -0.25 -0.69 -0.314 -0.29384214235377 -0.605353794853742 -0.8872 -0.9356 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 L17 compound treatment -0.08 -0.0583 -0.14 0.115 0.126 0.34 0.0 0.0201578576462297 0.0415278609273661 0.1439 0.3852 3559248 ACon1_001831 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](CO)O[C@H]2OC(=O)[C@@]34CCC(C)(C)C[C@H]4C5=CCC6[C@@]7(C)C[C@H](O)[C@H](O[C@@H]8O[C@@H]([C@@H](O)[C@H](O)[C@H]8O)C(=O)O)[C@@](C)(CO)C7[C@H](O)C[C@@]6(C)[C@]5(C)C[C@H]3O)[C@H](O)[C@H](O)[C@H]1O[C@@H]9OC[C@@H](O)[C@H](O[C@H]%10OC[C@](O)(CO)[C@H]%10O)[C@H]9O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 L18 compound treatment -0.333 -0.311 -0.73 0.0 0.0105 0.03 0.059 0.0791578576462297 0.163075687969039 -0.312 -0.4155 3615734 ACon1_001832 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(COC(=O)c6cc(O)c(O)c(O)c6)C5[C@H](O)C[C@]43C)[C@@H]2C1)C(=O)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 L19 compound treatment -0.897 -0.875 -2.06 -0.16 -0.149 -0.41 -0.8 -0.77984214235377 -1.60657826845125 -2.3535 -0.8902 3615738 ACon1_001833 C/C(=C\CC(C)(C)CCC(=O)c1ccoc1)/C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 L20 compound treatment -0.038 -0.0163 -0.04 -0.136 -0.125 -0.34 -0.071 -0.0508421423537703 -0.104741558054986 -0.2817 -0.7775 3615742 ACon1_001834 OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@H]3[C@H](O)[C@@H]4O[C@]4(COC(=O)c5ccccc5)[C@H]32)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 L21 compound treatment -0.536 -0.514 -1.21 -0.407 -0.396 -1.09 0.171 0.19115785764623 0.393810546082046 -1.1002 -0.6568 3559153 ACon1_001835 CC/C=C\C[C@H]1[C@@H](CCCCCCCC(=O)O)C=CC1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 L22 compound treatment -0.68 -0.658 -1.55 -0.48 -0.469 -1.29 -0.281 -0.26084214235377 -0.537369417016874 -1.9492 -0.9344 3615746 ACon1_001836 Oc1ccc2C3Oc4cc5OCOc5cc4C3COc2c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 L23 mock treatment -0.357 -0.335 -0.79 -0.156 -0.145 -0.4 -0.194 -0.17384214235377 -0.358137875446949 -0.893 -0.9359 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 L24 mock treatment 0.103 0.125 0.29 0.071 0.0815 0.22 -0.081 -0.0608421423537703 -0.125342884672219 0.2263 0.5806 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 M01 compound treatment -0.067 -0.0453 -0.11 -0.038 -0.0275 -0.08 -0.208 -0.18784214235377 -0.386979732711075 -0.3286 -0.8044 3615749 ACon1_001837 COc1ccc2[nH]c3C4CC/5C(CO)C(Cc3c2c1)N4C\C5=C\C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 M02 compound treatment 0.029 0.0507 0.12 -0.087 -0.0765 -0.21 -0.161 -0.14084214235377 -0.290153497610081 -0.22 -0.5828 3615752 ACon1_001838 C[C@@H]1O[C@@H](OC(=O)[C@@]23CCC(C)(C)CC3C4=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6CC[C@@]5(C)[C@]4(C)C[C@H]2O)[C@@H](O[C@@H]8OC[C@@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O[C@@H]%10OC[C@@H](O)[C@H](O)[C@H]%10O)[C@@H]9O)[C@H](O)[C@H]8O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 M03 compound treatment -0.087 -0.0653 -0.15 -0.143 -0.132 -0.36 -0.385 -0.36484214235377 -0.751623213836095 -0.7328 -0.863 3557747 ACon1_001839 C/C(=C\C(=O)O)/CCC1C(C)(O)CCC2C(C)(CO)CCCC12C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 M04 compound treatment -0.2 -0.178 -0.42 0.0 0.0105 0.03 0.034 0.0541578576462297 0.111572371425957 -0.1611 -0.3702 3615755 ACon1_001840 CCC(C)CCC(O)C1CC(CO)OC1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 M05 compound treatment 0.0 0.0217 0.05 0.211 0.222 0.61 0.393 0.41315785764623 0.851159996984613 0.8723 0.8326 3554765 ACon1_001841 COc1c(O)c2c(CCC3C(C)(C)[C@@H]4CC[C@@]32C(=O)O4)cc1C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 M06 compound treatment -0.032 -0.0103 -0.02 0.333 0.344 0.94 -0.37 -0.34984214235377 -0.720721223910246 0.1148 0.0967 3615758 ACon1_001842 COc1ccc(/C=C/C(=O)O[C@H]2[C@H](C)O[C@@H](O[C@@H]3C=C(CO)[C@@H]4[C@H]3C=CO[C@H]4O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@@H]2O)cc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 M07 compound treatment 0.0 0.0217 0.05 -0.111 -0.1 -0.28 0.0 0.0201578576462297 0.0415278609273661 -0.106 -0.3735 812 ACon1_001843 COC1=CC(=O)C[C@@H](C)[C@@]21Oc3c(C2=O)c(OC)cc(OC)c3Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 M08 compound treatment 0.143 0.165 0.39 0.045 0.0555 0.15 -0.042 -0.0218421423537703 -0.0449977108650115 0.2858 0.6824 3615763 ACon1_001844 CCCCCC/C=C\[N+](=N[C@@H](COC)[C@H](C)O)[O-] 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 M09 mock treatment -0.045 -0.0233 -0.05 -0.136 -0.125 -0.34 -0.083 -0.0628421423537703 -0.129463149995666 -0.3055 -0.8205 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 M10 mock treatment -0.13 -0.108 -0.25 -0.1 -0.0895 -0.25 -0.613 -0.59284214235377 -1.221333460709 -0.9942 -0.7818 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 M11 compound treatment -0.667 -0.645 -1.52 -0.545 -0.534 -1.47 -0.722 -0.70184214235377 -1.44588792083684 -2.5592 -0.9998 3615766 ACon1_001845 CCC/C=C/C=C/C1CC(O)C(O)C1C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 M12 compound treatment -0.095 -0.0733 -0.17 -0.091 -0.0805 -0.22 0.063 0.0831578576462297 0.171316218615932 -0.1283 -0.3906 3615770 ACon1_001846 CC1CC(=O)CC(C)(C)C1(O)/C=C/C(CO)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 M13 mock treatment -0.187 -0.165 -0.39 0.0 0.0105 0.03 -0.154 -0.13384214235377 -0.275732568978018 -0.367 -0.7684 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 M14 mock treatment 0.036 0.0577 0.14 -0.03 -0.0195 -0.05 0.033 0.0531578576462297 0.109512238764234 0.1107 0.607 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 M15 compound treatment -0.417 -0.395 -0.93 -0.333 -0.322 -0.89 -0.561 -0.54084214235377 -1.11420656229939 -1.6918 -0.9949 3615774 ACon1_001847 OC1Cc2c(OC1c3ccc(O)c(O)c3)cc(O)c4C(CC(Oc24)c5ccc(O)c(O)c5)c6ccc(O)c(O)c6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 M16 compound treatment -0.115 -0.0933 -0.22 0.65 0.661 1.82 -0.419 -0.39884214235377 -0.821667724334686 0.4467 0.2229 3615776 ACon1_001848 COc1cc(CCC(O)CC(=O)CCc2ccc(O)cc2)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 M17 compound treatment -0.5 -0.478 -1.13 -0.842 -0.831 -2.28 0.112 0.13215785764623 0.272262719040373 -1.8115 -0.7073 3615778 ACon1_001849 COc1c(O)c(C(=O)CCc2ccccc2)c(OC)c(OC)c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 M18 compound treatment -0.161 -0.139 -0.33 -0.05 -0.0395 -0.11 -0.192 -0.17184214235377 -0.354017610123503 -0.4562 -0.9226 3615780 ACon1_001850 CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC4(C)C3(C)CC(O)C2(CC1O)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 M19 compound treatment 0.0 0.0217 0.05 -0.05 -0.0395 -0.11 0.0 0.0201578576462297 0.0415278609273661 -0.0092 -0.0726 3615782 ACon1_001851 CC(C)(C=C)[C@]12C[C@@H]3N([C@@H]2Nc4ccccc41)C(=O)c5ccccc5NC3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 M20 compound treatment 0.136 0.158 0.37 0.238 0.249 0.68 -0.043 -0.0228421423537703 -0.0470578435267347 0.5812 0.7466 3615785 ACon1_001852 CC1=CC2OC3[C@H](O)C[C@@](C)([C@@]43CO4)[C@@]2(CO)CC1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 M21 compound treatment -0.125 -0.103 -0.24 -0.1 -0.0895 -0.25 -0.056 -0.0358421423537703 -0.0738395681291373 -0.3249 -0.9191 3615790 ACon1_001853 CC1C[C@]2(CC3C(C)(C)[C@@]4(C[C@]53CN2C1=O)C(=O)Nc6c4ccc7OC(C)(C)CC(=O)c67)C(=O)N5C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 M22 compound treatment 0.091 0.113 0.27 0.05 0.0605 0.17 0.323 0.34315785764623 0.706950710663984 0.6572 0.8501 3557357 ACon1_001854 CC(C)[C@@H](OC(=O)C)c1nc2ccccc2c(=O)n1[C@@H]3C[C@]4(OC3=O)[C@H]5N(O)[C@@H](C)C(=O)N5c6ccccc64 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 M23 compound treatment -0.32 -0.298 -0.7 -0.333 -0.322 -0.89 -0.345 -0.32484214235377 -0.669217907367164 -1.3031 -0.992 3559013 ACon1_001855 Oc1ccc(cc1)[C@@H]2Oc3cc(O)cc(O)c3C(=O)[C@H]2c4c(O)cc(O)c5c(=O)cc(oc45)c6ccc(O)cc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 M24 compound treatment 0.409 0.431 1.01 0.042 0.0525 0.14 0.0 0.0201578576462297 0.0415278609273661 0.6922 0.6759 3559205 ACon1_001856 COc1cc(cc(OC)c1OC)[C@H]2OC[C@@H]3[C@@H](OC[C@H]23)c4cc(OC)c(OC)c(OC)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 N01 compound treatment -0.204 -0.182 -0.43 0.087 0.0975 0.27 -0.12 -0.0998421423537703 -0.205688058479427 -0.2117 -0.3876 3615795 ACon1_001857 COC1CC(OC2CCC3(C)C(CCC4(O)C3CC(O)C5(C)C(O)(CCC54O)C(C)O)C2)OC(C)C1OC6CC(OC)C(OC7OC(C)C(O)C(OC)C7O)C(C)O6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 N02 compound treatment -0.038 -0.0163 -0.04 0.0 0.0105 0.03 0.0 0.0201578576462297 0.0415278609273661 0.0185 0.291 3615797 ACon1_001858 C[C@@H]1OC(=O)[C@]2(C(=C)[C@@]3(C)OC(=O)[C@@]12O)C4(C)CC[C@]5(C=CC(=O)OC5(C)C)C(=C4[C@H]3OC(=O)C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 N03 compound treatment -0.12 -0.0983 -0.23 0.136 0.147 0.4 0.034 0.0541578576462297 0.111572371425957 0.1633 0.342 3615800 ACon1_001859 C/C=C/C1C2OC3=C(C(=O)OC3(C)O)C(=O)C1(C)C4CC(O)C(C)CC4C2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 N04 compound treatment -0.2 -0.178 -0.42 -0.048 -0.0375 -0.1 -0.269 -0.24884214235377 -0.512647825076195 -0.5976 -0.8915 3615805 ACon1_001860 COc1cc(ccc1O)[C@@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc3ccc(/C=C/CO)cc3OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 N05 compound treatment 0.08 0.102 0.24 0.15 0.161 0.44 0.115 0.13515785764623 0.278443117025543 0.5535 0.9645 3615808 ACon1_001861 C/C(=C\Cc1c(O)ccc2ccc(=O)oc12)/CO[C@@H]3O[C@H](COC(=O)CC(=O)OC[C@H]4O[C@@H](OC(C)(C)C5Cc6cc7cc(O)c(=O)oc7cc6O5)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@H](O)[C@H]3O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 N06 compound treatment 0.043 0.0647 0.15 0.1 0.111 0.3 0.0 0.0201578576462297 0.0415278609273661 0.2872 0.8391 3557396 ACon1_001862 COC(=O)c1cc(C)cc(OC)c1C2=C(O)C(=O)c3c(O)cccc3C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 N07 compound treatment -0.048 -0.0263 -0.06 0.048 0.0585 0.16 -0.231 -0.21084214235377 -0.43436278393071 -0.1937 -0.4145 3615812 ACon1_001863 COc1cc-2c(CCc3cc(O)c(O)cc32)c(OC)c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 N08 compound treatment 0.043 0.0647 0.15 0.1 0.111 0.3 0.214 0.23415785764623 0.482396250536147 0.5417 0.9181 3557452 ACon1_001864 C[C@@]12CCC3C(CC[C@@H]4C[C@H](O)CC[C@@]43C)C2CC[C@]1(O)C(=O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 N09 mock treatment -0.88 -0.858 -2.02 -0.375 -0.364 -1.0 -0.613 -0.59284214235377 -1.221333460709 -2.4491 -0.9554 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 N10 mock treatment 0.0 0.0217 0.05 -0.182 -0.171 -0.47 0.0 0.0201578576462297 0.0415278609273661 -0.2186 -0.4596 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 N11 compound treatment -0.261 -0.239 -0.56 -0.1 -0.0895 -0.25 -0.37 -0.34984214235377 -0.720721223910246 -0.8831 -0.9325 3615814 ACon1_001865 CC1CC(=O)C2=C(CCC34OC42C(=O)c5cccc(O)c5C3O)C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 N12 compound treatment 0.435 0.457 1.07 0.65 0.661 1.82 0.235 0.25515785764623 0.525659036432335 1.9716 0.9071 3554299 ACon1_001866 CCCCCCCCCC[C@H](C(=O)O)[C@@](O)(CCC(=O)O)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 N13 mock treatment -0.509 -0.487 -1.15 -0.304 -0.293 -0.81 -0.25 -0.22984214235377 -0.473505304503453 -1.4008 -0.9469 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 N14 mock treatment -0.038 -0.0163 -0.04 -0.192 -0.181 -0.5 0.0 0.0201578576462297 0.0415278609273661 -0.2861 -0.5701 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 N15 compound treatment -0.125 -0.103 -0.24 -0.087 -0.0765 -0.21 -0.286 -0.26584214235377 -0.54767008032549 -0.5779 -0.91 2121 ACon1_001867 Oc1ccc(cc1)c2oc3cc(O)cc(O)c3c(=O)c2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 N16 compound treatment 0.071 0.0927 0.22 -0.143 -0.132 -0.36 0.0 0.0201578576462297 0.0415278609273661 -0.0603 -0.1415 3615816 ACon1_001868 CC(C1CC(O)C(C)(C)O1)C2CC[C@@]3(C)C4CC[C@H]5C(C)C(CC[C@]65C[C@@]46CC[C@]23C)OC7OC(COC(=O)C)C(OC8OC(CO)C(OC9OC(CO)C(O)C(O)C9O)C(OC%10OC(C)C(O)C(O)C%10O)C8O)C(OC(=O)C)C7O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 N17 compound treatment -0.04 -0.0183 -0.04 0.048 0.0585 0.16 -0.2 -0.17984214235377 -0.370498671417289 -0.1459 -0.3593 3615822 ACon1_001869 CC12CC(OC(=O)C2CCC3(C)C1C4OC(=O)C3(O)C5OC54)c6ccoc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 N18 compound treatment -0.095 -0.0733 -0.17 0.05 0.0605 0.17 -0.037 -0.0168421423537703 -0.0346970475563951 -0.0236 -0.0975 3615824 ACon1_001870 C/C(=C\Cc1c(O)cc2oc(C)cc(=O)c2c1O)/CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 N19 compound treatment 0.182 0.204 0.48 0.45 0.461 1.27 0.259 0.27915785764623 0.575102220313694 1.3392 0.9109 3615829 ACon1_001871 COCC1OC(OC(C)(C)C2CCC3(C)C4CC/C(=C\5/CCC(O)C(C)(CCC(O)C(C)(C)O)C5)/C4(C)CC(O)C3O2)C(NC(=O)C)C(O)C1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 N20 compound treatment 0.087 0.109 0.26 0.4 0.411 1.13 0.04 0.0601578576462297 0.123933167396297 0.8704 0.7482 3615833 ACon1_001872 CCCCCC1CC(CC(=O)O1)OC2OC(CO)C(O)C(O)C2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 N21 compound treatment -0.208 -0.186 -0.44 0.043 0.0535 0.15 0.03 0.0501578576462297 0.103331840779064 -0.1085 -0.229 3554654 ACon1_001873 COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@@H]3C[C@H](C(=C32)C)c4ccoc4)[C@H](O)C5[C@@](C)(C=CC(=O)[C@]15C)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 N22 compound treatment -0.091 -0.0693 -0.16 -0.091 -0.0805 -0.22 0.281 0.30115785764623 0.620425138871606 0.1364 0.201 3558591 ACon1_001874 CC(=CCC[C@@](C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C=C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 N23 compound treatment 0.273 0.295 0.69 0.182 0.193 0.53 -0.179 -0.15884214235377 -0.3272358855211 0.5167 0.5548 3615837 ACon1_001875 C[C@@H]1CCC2C(C)(C)[C@@H](CC[C@]2(C)[C@]31Cc4c(O3)c5CNC(=O)c5cc4O)OC(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 N24 compound treatment 0.227 0.249 0.58 -0.1 -0.0895 -0.25 -0.065 -0.0448421423537703 -0.0923807620846468 0.1425 0.2222 3615844 ACon1_001876 COC(=O)C12C(O)C34CC2N5C/C(=C/C)/C1CC5C4N(C)c6ccccc63 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 O01 compound treatment -0.13 -0.108 -0.25 0.087 0.0975 0.27 -0.057 -0.0368421423537703 -0.0758997007908606 -0.0362 -0.096 3615850 ACon1_001877 COc1cc2CCNC3Cc4ccccc4-c(c1OC)c32 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 O02 compound treatment 0.0 0.0217 0.05 -0.214 -0.203 -0.56 0.0 0.0201578576462297 0.0415278609273661 -0.2694 -0.4786 3615852 ACon1_001878 C[C@@H]1O[C@@H](OC2C(O)C(O)C(CO)OC2O[C@@H]3[C@@H](O)[C@H](O)[C@H](O[C@H]3O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C7C8CC(C)(C)C(O)C(O)[C@]8(C)CC[C@]76C)C4(C)C)C(=O)O)[C@H](O)[C@H](O)[C@H]1OC9OCC(O)C(O)C9O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 O03 compound treatment -0.083 -0.0613 -0.14 -0.174 -0.163 -0.45 -0.294 -0.27384214235377 -0.564151141619277 -0.6683 -0.9088 3552644 ACon1_001879 C[C@@H]1C[C@]2(O[C@H](O)[C@@]3(C)O[C@H]32)O[C@H]4C[C@@]5(C)[C@@H]6CC[C@@H]7[C@]8(C[C@@]68C[C@@H](OC(=O)C)[C@]5(C)[C@H]41)CC[C@H](O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O)C7(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 O04 compound treatment 0.045 0.0667 0.16 0.042 0.0525 0.14 0.125 0.14515785764623 0.299044443642775 0.3465 0.9437 3615859 ACon1_001880 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)C5CC[C@]43C)[C@@H]2C1)C(=O)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 O05 compound treatment -0.261 -0.239 -0.56 -0.174 -0.163 -0.45 -0.179 -0.15884214235377 -0.3272358855211 -0.7733 -0.9775 3558011 ACon1_001881 CC(=O)OC[C@]1(C)CC2[C@]3(CO[C@]42CCC5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@@](C)(CO)C6CC[C@@]5(C)[C@]4(C)C[C@H]3OC%10OCC(OC%11OC(CO)C(O)C(O)C%11O)C(O)C%10O)[C@@H](O)C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 O06 compound treatment 0.125 0.147 0.34 -0.125 -0.114 -0.31 0.148 0.16815785764623 0.346427494862411 0.2176 0.3744 3615865 ACon1_001882 CC1C2CC3(CC(O)C4C(C)(CCCC4(C)C3(O)CC2)C(=O)OC5OC(CO)C(O)C(O)C5O)C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 O07 compound treatment -0.276 -0.254 -0.6 0.0 0.0105 0.03 0.143 0.16315785764623 0.336126831553794 -0.1347 -0.196 3554487 ACon1_001883 CN1C(Cc2ccccc2)C(=O)Nc3ccccc3C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 O08 compound treatment 0.042 0.0637 0.15 -0.08 -0.0695 -0.19 -0.27 -0.24984214235377 -0.514707957737918 -0.3209 -0.564 3615867 ACon1_001884 CC(=O)O[C@@H]1C[C@@]2(CO2)[C@](O)(CCc3ccoc3)[C@]4(CCC[C@@]5(C)C14)COC5=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 O09 compound treatment -0.071 -0.0493 -0.12 -0.125 -0.114 -0.31 -0.227 -0.20684214235377 -0.426122253283817 -0.4946 -0.9123 3615872 ACon1_001885 COC(=O)c1cccc(OC(C)C(=O)O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 O10 compound treatment -0.545 -0.523 -1.23 -0.185 -0.174 -0.48 -0.576 -0.55584214235377 -1.14510855222524 -1.6487 -0.943 3615878 ACon1_001886 CC1C(C)c2cccnc2C(=O)OC[C@]3(C)O[C@@]45[C@H](OC(=O)C)[C@H]3[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@]5(COC(=O)C)[C@@H](OC(=O)C)[C@@H](O)[C@H](OC1=O)[C@]4(C)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 O11 mock treatment -0.348 -0.326 -0.77 -0.125 -0.114 -0.31 -0.444 -0.42384214235377 -0.873171040877768 -1.1289 -0.9373 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 O12 mock treatment -0.042 -0.0203 -0.05 0.087 0.0975 0.27 -0.128 -0.10784214235377 -0.222169119773213 -0.0012 -0.0033 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 O13 compound treatment -0.783 -0.761 -1.79 -0.375 -0.364 -1.0 -0.269 -0.24884214235377 -0.512647825076195 -1.9082 -0.9022 3615884 ACon1_001887 CCCCCc1cc(OC)c(CC=C(C)C)c(O)c1C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 O14 compound treatment -0.034 -0.0123 -0.03 -0.1 -0.0895 -0.25 0.029 0.0491578576462297 0.101271708117341 -0.1002 -0.3747 3615887 ACon1_001888 CC(C)(O)C(O)Cc1cc(O)ccc1OC2OC(CO)C(O)C(O)C2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 O15 compound treatment -0.25 -0.228 -0.54 0.043 0.0535 0.15 -0.273 -0.25284214235377 -0.520888355723088 -0.5259 -0.6897 3558264 ACon1_001889 O[C@@H]1C[C@](C[C@@H](O)[C@H]1OC(=O)/C=C/c2ccc(O)c(O)c2)(OC(=O)/C=C/c3ccc(O)c(O)c3)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 O16 compound treatment -0.045 -0.0233 -0.05 0.125 0.136 0.37 -0.097 -0.0768421423537703 -0.158305007259792 0.0919 0.2251 3615891 ACon1_001890 CC(=O)O[C@@H]1C[C@H](OC(=O)C)[C@@]2(C)C(C[C@@H](O)[C@]3(C)C2CC[C@@]4(C)[C@@H](OC(=O)C5OC543)c6ccoc6)C1(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 O17 compound treatment -0.304 -0.282 -0.66 -0.28 -0.269 -0.74 -0.185 -0.16484214235377 -0.33959668149144 -1.007 -0.9581 3615895 ACon1_001891 OC[C@H]1O[C@@H](OCc2ccccc2)[C@H](O[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 O18 compound treatment 0.125 0.147 0.34 -0.13 -0.119 -0.33 -0.25 -0.22984214235377 -0.473505304503453 -0.2637 -0.3927 3615900 ACon1_001892 COC(=O)c1cc2cc(O)c(c(O)c2c(=O)o1)c3c(O)cc4cc(oc(=O)c4c3O)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 O19 compound treatment -0.182 -0.16 -0.38 -0.174 -0.163 -0.45 -0.194 -0.17384214235377 -0.358137875446949 -0.6839 -0.9951 3615903 ACon1_001893 CC(=O)NC(CSC(CO)CCCCCCCCCC(=O)O)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 O20 compound treatment -0.231 -0.209 -0.49 0.125 0.136 0.37 -0.094 -0.0738421423537703 -0.152124609274622 -0.1571 -0.2471 3559173 ACon1_001894 COc1cc(OC)c(cc1OC)C(O)C(C)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 O21 compound treatment -0.206 -0.184 -0.43 0.042 0.0525 0.14 -0.243 -0.22284214235377 -0.45908437587139 -0.4321 -0.667 3615908 ACon1_001895 Cn/1c(=O)\c(=C\c2ccccc2)\n(C)c(=O)\c1=C\c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 O22 compound treatment -0.36 -0.338 -0.8 -0.24 -0.229 -0.63 -0.286 -0.26584214235377 -0.54767008032549 -1.1397 -0.9879 3559164 ACon1_001896 C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](OCCc3ccc(O)c(O)c3)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 O23 compound treatment -0.208 -0.186 -0.44 -0.097 -0.0865 -0.24 -0.303 -0.28284214235377 -0.582692335574786 -0.7267 -0.9475 3615916 ACon1_001897 CCC/C=C/C=C/C1CC(O)C(O)C(O)C1CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 O24 compound treatment -0.071 -0.0493 -0.12 0.043 0.0535 0.15 -0.333 -0.31284214235377 -0.644496315426484 -0.3542 -0.5277 3557540 ACon1_001898 COc1cc(O[C@@H]2O[C@H](CO[C@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 P01 compound treatment -0.459 -0.437 -1.03 -0.16 -0.149 -0.41 -0.147 -0.12684214235377 -0.261311640345955 -0.982 -0.8628 3615923 ACon1_001899 C[C@H](CC/C=C(\C)/C(=O)OC1OC(CO)C(O)C(O)C1O)[C@H]2CC(O)[C@@]3(C)C4CC[C@@H]5[C@]6(C[C@@]46CC(O)[C@]23C)CC[C@H](O[C@@H]7OC(COC8OCC(O)C(O)C8O)C(O)C(O)C7O)C5(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 P02 compound treatment 0.111 0.133 0.31 0.231 0.242 0.66 -0.194 -0.17384214235377 -0.358137875446949 0.3566 0.4369 3615928 ACon1_001900 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O)C(C)(C)C5CC[C@]43C)[C@@H]2C1)C(=O)O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 P03 compound treatment 0.087 0.109 0.26 -0.04 -0.0295 -0.08 -0.059 -0.0388421423537703 -0.0800199661143071 0.0546 0.1953 3615934 ACon1_001901 CC1(C)C[C@H]2C3=CCC4[C@@]5(C)CC[C@H](OC6OC(C(O)C(O)C6OC7OC(CO)C(O)C(O)C7O)C(=O)O)[C@](C)(CO)C5CC[C@@]4(C)C3(C)CC[C@@]2(C)[C@H](OC8OCC(O)C(OC9OC(CO)C(O)C(O)C9O)C8O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 P04 compound treatment 0.174 0.196 0.46 -0.04 -0.0295 -0.08 -0.067 -0.0468421423537703 -0.0965010274080934 0.1633 0.3422 3615941 ACon1_001902 CCC(C)CCCCCCCCC1CC(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)O1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 P05 compound treatment -0.074 -0.0523 -0.12 0.13 0.141 0.39 0.0 0.0201578576462297 0.0415278609273661 0.1758 0.4316 3615944 ACon1_001903 COC1CC(OC2CCC3(C)C(CCC4(O)C3CC(OC(=O)c5ccccc5)C6(C)C(O)(CCC64O)C(=O)C)C2)OC(C)C1OC7CC(OC)C(OC8OC(C)C(OC9OC(CO)C(OC%10OC(CO)C(O)C(O)C%10O)C(O)C9O)C(OC)C8O)C(C)O7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 P06 compound treatment -0.042 -0.0203 -0.05 0.038 0.0485 0.13 -0.187 -0.16684214235377 -0.343716946814886 -0.1491 -0.4009 3553131 ACon1_001904 C[C@H]1CC[C@@H]2[C@H]([C@@H](C)C=C[C@H]2C1)C(=O)c3c(O)c(cn(O)c3=O)[C@]4(O)CC[C@@H](O)[C@H]5O[C@H]54 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 P07 compound treatment 0.111 0.133 0.31 -0.087 -0.0765 -0.21 0.143 0.16315785764623 0.336126831553794 0.2529 0.5014 3615949 ACon1_001905 COC1OC(OC)C(O)(CC[C@@]2(O)[C@H](C)C[C@@H](O)C3[C@@](C)(CO)CCC[C@]32C)C1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 P08 compound treatment -0.103 -0.0813 -0.19 0.192 0.203 0.56 0.333 0.35315785764623 0.727552037281216 0.6309 0.6742 3557451 ACon1_001906 C[C@@]12C[C@H](O)C3C(CC[C@@H]4C[C@H](O)CC[C@@]43C)C2CC[C@@H]1C(=O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 P09 compound treatment -0.276 -0.254 -0.6 -0.111 -0.1 -0.28 0.061 0.0811578576462297 0.167195953292486 -0.4083 -0.6006 3615955 ACon1_001907 CC(=CCc1c(O)c(CC=C(C)C)c2OC(CC(=O)c2c1O)c3ccc(O)cc3O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 P10 compound treatment -1.741 -1.72 -4.04 -1.636 -1.63 -4.47 -1.158 -1.13784214235377 -2.34410576134819 -6.2672 -0.9693 3559822 ACon1_001908 CC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CCC6(CCC54C)C(=O)OC7OC(CO)C(OC8OCC(OC9OC(CO)C(O)C(O)C9O)C(OC%10OCC(O)C(O)C%10O)C8O)C(O)C7O)C2(C)C)C(O)C(O)C1OC%11OCC(O)C(O)C%11O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 P11 mock treatment -0.038 -0.0163 -0.04 -0.115 -0.104 -0.29 0.026 0.0461578576462297 0.0950913101321712 -0.133 -0.4364 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 P12 mock treatment 0.0 0.0217 0.05 -0.138 -0.127 -0.35 -0.113 -0.0928421423537703 -0.191267129847364 -0.2832 -0.704 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 P13 compound treatment -0.8 -0.778 -1.83 0.038 0.0485 0.13 -0.143 -0.12284214235377 -0.253071109699062 -1.1262 -0.6077 3615961 ACon1_001909 COc1ccc(cc1O)C(C)C(=O)c2ccc(O)cc2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 P14 compound treatment -0.24 -0.218 -0.51 -0.154 -0.143 -0.39 -0.133 -0.11284214235377 -0.232469783081829 -0.6584 -0.957 3615963 ACon1_001910 OCC(=C)C(=O)O[C@H]1C[C@]23O[C@@H]3CC/C(=C/[C@H]4OC(=O)C(=C)[C@@H]41)/CO[C@@H]2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 P15 compound treatment 0.083 0.105 0.25 0.25 0.261 0.72 -0.257 -0.23684214235377 -0.487926233135515 0.2738 0.304 3559257 ACon1_001911 OC1(OCC2C(OCC21O)c3ccc4OCOc4c3)c5ccc6OCOc6c5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 P16 compound treatment 0.04 0.0617 0.15 -0.087 -0.0765 -0.21 -0.114 -0.0938421423537703 -0.193327262509087 -0.1492 -0.4658 3615970 ACon1_001912 CC1(C)C(CCC2(C)C3CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C=C)C=C3CCC12)O[C@@H]5O[C@@H](CO)[C@H](O)[C@H]5O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 P17 compound treatment -0.12 -0.0983 -0.23 0.13 0.141 0.39 -0.167 -0.14684214235377 -0.302514293580421 -0.0853 -0.1572 2116652 ACon1_001913 Oc1ccc(CCNC(=O)/C=C/c2ccc(O)cc2)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 P18 compound treatment -0.261 -0.239 -0.56 -0.212 -0.201 -0.55 0.02 0.0401578576462297 0.0827305141618315 -0.5969 -0.7519 3615976 ACon1_001914 CC1OC(CC(O)C1O)c2cc3oc(cc(=O)c3c(O)c2O)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 P19 compound treatment -0.12 -0.0983 -0.23 0.042 0.0525 0.14 4.237 4.25715785764623 3.50866596925874 1.9755 0.5613 3615980 ACon1_001915 CCC(C)C(OC1OC(C)C(O)C(O)C1O)C(C)C(=O)C(C)/C=C(\C)/CC(C)C(O)C(C)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 P20 compound treatment -0.022 -3.46E-4 0.0 0.25 0.261 0.72 -0.257 -0.23684214235377 -0.487926233135515 0.1312 0.1514 3615986 ACon1_001916 C[C@@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](C)O[C@H]2O[C@H]3[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C7[C@@H]8CC(C)(C)CC[C@@]8(C(O)C[C@]76C)C(=O)OC9OCC(O)C(O)C9O)C4(C)C)O[C@@H]3COC%10OCC(O)C(OC%11OCC(O)C(O)C%11O)C%10O)[C@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 P21 compound treatment -0.222 -0.2 -0.47 -0.125 -0.114 -0.31 -0.172 -0.15184214235377 -0.312814956889037 -0.6343 -0.98 3615991 ACon1_001917 C/C=C/c1ccc(O)cc1C(=O)C(C)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 P22 compound treatment -0.615 -0.593 -1.4 -0.818 -0.807 -2.22 -0.1 -0.0798421423537703 -0.164485405244961 -2.1818 -0.8307 3615996 ACon1_001918 CC1=C2CC(CCC2(C)CCC1=O)C(=C)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 P23 compound treatment -0.815 -0.793 -1.87 -0.714 -0.703 -1.93 -1.1 -1.07984214235377 -2.22461806696824 -3.4779 -0.997 3559104 ACon1_001919 COC(=O)[C@H](O)[C@H]1C(C)(C)C(=O)C[C@@H]2O[C@@]34CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H](C3=C)[C@]12C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2295 P24 compound treatment -0.5 -0.478 -1.13 -0.114 -0.103 -0.28 0.952 0.97215785764623 2.00277415488792 0.3425 0.148 3558533 ACon1_001920 OC[C@H]1O[C@@H](OC2OC=C3[C@@H](C[C@H]4N(CCc5c4[nH]c6ccccc56)C3=O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 A01 compound treatment -0.477 -0.455 -1.07 0.04 0.0505 0.14 -0.189 -0.16884214235377 -0.347837212138333 -0.7391 -0.6513 3616000 ACon1_001921 COC(=O)C12CC3CC(C(C)O)C2N(C3)CCc4c1[nH]c5cc(OC)ccc45 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 A02 compound treatment -0.72 -0.698 -1.64 -0.636 -0.625 -1.72 -0.556 -0.53584214235377 -1.10390589899077 -2.5781 -0.9835 3616002 ACon1_001922 C/C(=C\CC(C)(C)\C=C\Cc1ccoc1)/C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 A03 compound treatment -0.12 -0.0983 -0.23 -0.171 -0.16 -0.44 0.033 0.0531578576462297 0.109512238764234 -0.3249 -0.6373 3553562 ACon1_001923 CC(C)C1C(O)C2C(CCC(=O)C)C2(C)CC1OC(=O)/C=C/c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 A04 compound treatment 0.111 0.133 0.31 0.286 0.297 0.81 -0.276 -0.25584214235377 -0.527068753708258 0.3463 0.3397 3616008 ACon1_001924 C[C@@H]1CCOC(=O)/C=C/C=C\C(=O)O[C@@H]2C[C@H]3O[C@@H]4C=C(CO)CC[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@@]53CO5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 A05 compound treatment -0.154 -0.132 -0.31 -0.3 -0.289 -0.8 -0.143 -0.12284214235377 -0.253071109699062 -0.7851 -0.8813 3554100 ACon1_001925 CCC(=O)OC1C(C)CC2(OC(=O)C)C1C(OC(=O)C)C3(CO3)CCC4C(/C=C(\C)/C2=O)C4(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 A06 compound treatment 0.13 0.152 0.36 -0.05 -0.0395 -0.11 0.04 0.0601578576462297 0.123933167396297 0.2149 0.547 3616012 ACon1_001926 COc1c(C2OCC(O)C(O)C2O)c(O)cc3oc(cc(=O)c13)c4ccc(OC5OC(C)C(O)C(O)C5O)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 A07 compound treatment -0.238 -0.216 -0.51 -0.536 -0.525 -1.44 -0.519 -0.49884214235377 -1.02768099050701 -1.7208 -0.9332 3616015 ACon1_001927 CCC/C=C/C(=O)O[C@H]1CC(C)(C)CC2[C@]34CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@@H]([C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O[C@@H]%10OC[C@](O)(CO)[C@H]%10O)[C@H]7O[C@@H]%11O[C@H](CO)[C@H](O)[C@H](O)[C@H]%11O)C(=O)O)C(C)(C)C6CC[C@@]5(C)[C@]4(C)C[C@@H](OC(=O)C)[C@]21[C@H](O)O3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 A08 compound treatment -0.043 -0.0213 -0.05 0.0 0.0105 0.03 -0.033 -0.0128421423537703 -0.026456516909502 -0.0275 -0.4321 3616020 ACon1_001928 C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)c(oc3c2)c7ccc(O)cc7)[C@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 A09 compound treatment -0.13 -0.108 -0.25 -0.15 -0.139 -0.38 0.111 0.13115785764623 0.27020258637865 -0.2124 -0.398 3616025 ACon1_001929 CC1CC(=O)C2C34OC4(C(O)CC2(O)C1)C(O)c5c(O)cccc5C3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 A10 compound treatment 0.048 0.0697 0.16 -0.091 -0.0805 -0.22 0.194 0.21415785764623 0.441193597301681 0.2217 0.4264 3558789 ACon1_001930 OCC1OC(OC2C(O)C(O)C(CO)OC2OC3C(O)C(O)C(CO)OC3Oc4c(oc5cc(O)cc(O)c5c4=O)c6ccc(O)c(O)c6)C(O)C(O)C1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 A11 compound treatment -0.079 -0.0573 -0.13 0.0 0.0105 0.03 0.0 0.0201578576462297 0.0415278609273661 -0.0372 -0.258 3616030 ACon1_001931 OCC1OC(C(O)C(O)C1OC2OCC(O)(CO)C2O)c3c(O)cc4OC(C(C(=O)c4c3O)c5c(oc6cc(O)cc(O)c6c5=O)c7ccc(O)cc7)c8ccc(O)cc8 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 A12 compound treatment 0.565 0.587 1.38 0.045 0.0555 0.15 0.094 0.11415785764623 0.235180331129354 1.0207 0.7248 3616033 ACon1_001932 OCC1OC(C(O)C(O)C1O)c2c(O)cc3occc(=O)c3c2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 A13 mock treatment -1.173 -1.15 -2.71 -0.083 -0.0725 -0.2 0.027 0.0471578576462297 0.0971514427938945 -1.6226 -0.5971 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 A14 mock treatment 0.111 0.133 0.31 0.0 0.0105 0.03 -0.059 -0.0388421423537703 -0.0800199661143071 0.1507 0.4659 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 A15 compound treatment -0.042 -0.0203 -0.05 -0.167 -0.156 -0.43 -0.031 -0.0108421423537703 -0.0223362515860555 -0.2887 -0.6666 3616036 ACon1_001933 OC[C@H]1O[C@@H](Oc2ccc3c(=O)cc(oc3c2)c4ccc(O)cc4)[C@H](O[C@H]5OC[C@](O)(CO)[C@H]5O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 A16 compound treatment -0.037 -0.0153 -0.04 0.0 0.0105 0.03 -0.077 -0.0568421423537703 -0.117102354025326 -0.0717 -0.5696 3616041 ACon1_001934 CCN1C[C@]2(C)CC[C@H](OC)[C@]3([C@@H]4C[C@H]5[C@H](O)[C@@H]4[C@](O)(C[C@@H]5OC)[C@]6(O)[C@@H](OC)C32)[C@H]16 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 A17 compound treatment -0.154 -0.132 -0.31 -0.333 -0.322 -0.89 -0.087 -0.0668421423537703 -0.137703680642559 -0.7708 -0.8121 3616047 ACon1_001935 C/C=C(/C)\C(=O)O[C@H]1CC(C)(C)C[C@H]2C3=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]6O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)C(=O)O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)C[C@@H](O)[C@@]12CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 A18 compound treatment -0.091 -0.0693 -0.16 -0.125 -0.114 -0.31 -0.259 -0.23884214235377 -0.492046498458962 -0.5598 -0.9233 3552637 ACon1_001936 C[C@@H]1C[C@@H]2O[C@H]2/C=C\C=C\C(=O)Cc3c(Cl)c(O)cc(O)c3C(=O)O1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 A19 compound treatment -0.045 -0.0233 -0.05 -0.2 -0.189 -0.52 0.581 0.60115785764623 1.23846493738859 0.3828 0.2847 3616054 ACon1_001937 COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)NC(C)C(=O)O)c(O)c3)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4OC(=O)C)c2)c(O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 A20 compound treatment 0.045 0.0667 0.16 -0.048 -0.0375 -0.1 0.034 0.0541578576462297 0.111572371425957 0.0955 0.4377 3559850 ACon1_001938 OC[C@H]1O[C@@H](OC(=O)/C=C/c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 A21 compound treatment -0.13 -0.108 -0.25 -0.3 -0.289 -0.8 -0.036 -0.0158421423537703 -0.0326369148946718 -0.6252 -0.748 599 ACon1_001939 Cc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 A22 compound treatment -0.087 -0.0653 -0.15 0.091 0.102 0.28 0.172 0.19215785764623 0.395870678743769 0.3009 0.5922 3554279 ACon1_001940 CCCCCCC(C(=O)O)C(=C)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 A23 compound treatment -0.238 -0.216 -0.51 -0.3 -0.289 -0.8 -1.156 -1.13584214235377 -2.33998549602474 -2.104 -0.8338 3616064 ACon1_001941 COc1cc(oc(=O)c1C)/C(=C/C(C)(O)C(C)O)/C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 A24 compound treatment 0.167 0.189 0.44 -0.087 -0.0765 -0.21 -0.161 -0.14084214235377 -0.290153497610081 -0.0326 -0.0571 1099693 ACon1_001942 CC(C)(O)C(O)COc1c2occc2cc3ccc(=O)oc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 B01 compound treatment -0.164 -0.142 -0.33 0.087 0.0975 0.27 0.036 0.0561578576462297 0.115692636749404 0.0282 0.0635 3498385 ACon1_001943 COC(=O)C1C(O)C=Cc2oc3cc(CO)cc(O)c3c(=O)c12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 B02 compound treatment 0.0 0.0217 0.05 -0.034 -0.0235 -0.06 -0.067 -0.0468421423537703 -0.0965010274080934 -0.0635 -0.5012 3554822 ACon1_001944 COc1cc(=O)oc(C(C)C(C)O)c1CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 B03 compound treatment -0.174 -0.152 -0.36 -0.227 -0.216 -0.59 0.038 0.0581578576462297 0.11981290207285 -0.4811 -0.6828 3616073 ACon1_001945 C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@@](C)(C5CC[C@]43C)C(=O)O)C2[C@]1(C)O)C(=O)OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 B04 compound treatment 0.077 0.0987 0.23 0.0 0.0105 0.03 0.28 0.30015785764623 0.618365006209883 0.5077 0.768 3559763 ACon1_001946 OC[C@H]1O[C@H](S/C(=N/OS(=O)(=O)O)/Cc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 B05 compound treatment 0.038 0.0597 0.14 -0.045 -0.0345 -0.09 -0.074 -0.0538421423537703 -0.110921956040156 -0.0377 -0.1862 3616080 ACon1_001947 C[C@@H]1O[C@@H](O[C@@H]2[C@@H]3O[C@]3(CO)[C@@H]4[C@H]2C=CO[C@H]4O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](OC(=O)C)[C@H](OC(=O)/C=C/c6ccccc6)[C@H]1OC(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 B06 compound treatment 0.045 0.0667 0.16 0.053 0.0635 0.17 0.065 0.0851578576462297 0.175436483939379 0.2926 0.9987 3553933 ACon1_001948 CC1=CC(=O)C2=C(C)CCC3[C@H](OC(=O)C3=C)[C@@]12O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 B07 compound treatment 0.045 0.0667 0.16 0.476 0.487 1.34 -0.222 -0.20184214235377 -0.415821589975201 0.6223 0.4417 3616087 ACon1_001949 COC1CC(OC2CCC3(C)C(CCC4(O)C3CC(OC(=O)c5ccccc5)C6(C)C(O)(CCC64O)C(=O)C)C2)OC(C)C1OC7CC(OC)C(OC8OC(C)C(O)C(OC)C8O)C(C)O7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 B08 compound treatment -0.13 -0.108 -0.25 0.105 0.116 0.32 0.192 0.21215785764623 0.437073331978235 0.2885 0.483 3553383 ACon1_001950 CC(=O)OC[C@H]1O[C@@H](Oc2ccccc2COC(=O)C3(O)C=CCCC3=O)[C@H](OC(=O)C)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 B09 compound treatment 0.083 0.105 0.25 1.913 1.92 3.69 -0.135 -0.11484214235377 -0.236590048405276 2.1365 0.5764 3554520 ACon1_001951 CO[C@H]1C(O[C@@H]2C[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@]3(O)O[C@H]12)C(=O)OC)n4cnc5c(N)ncnc45 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 B10 compound treatment -0.667 -0.645 -1.52 -0.455 -0.444 -1.22 -0.632 -0.61184214235377 -1.26047598128174 -2.3093 -0.9952 1011613 ACon1_001952 Oc1cc(=O)oc2ccccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 B11 compound treatment 0.04 0.0617 0.15 -0.136 -0.125 -0.34 -0.07 -0.0498421423537703 -0.102681425393263 -0.1746 -0.4501 2095401 ACon1_001953 CC(=CCCC1(C)Oc2c(C)cc3c4ccc(O)cc4[nH]c3c2C=C1)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 B12 compound treatment 0.0 0.0217 0.05 -0.05 -0.0395 -0.11 -0.325 -0.30484214235377 -0.628015254132698 -0.3958 -0.619 3558299 ACon1_001954 OCCCc1ccc(O)c(O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 B13 mock treatment -0.759 -0.737 -1.73 0.08 0.0905 0.25 0.2 0.22015785764623 0.453554393272021 -0.596 -0.3292 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 B14 mock treatment -0.038 -0.0163 -0.04 0.0 0.0105 0.03 -0.154 -0.13384214235377 -0.275732568978018 -0.1647 -0.5883 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 B15 compound treatment -0.13 -0.108 -0.25 0.318 0.329 0.9 0.074 0.0941578576462297 0.193977677894888 0.486 0.5074 1000142 ACon1_001955 CC1(C)[C@@H](O)CC[C@@]2(C)C1CC[C@]3(C)C2C(=O)C=C4[C@H]5C[C@](C)(CC[C@]5(C)CC[C@]43C)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 B16 compound treatment 0.0 0.0217 0.05 -0.091 -0.0805 -0.22 0.067 0.0871578576462297 0.179556749262825 0.0054 0.0188 3011353 ACon1_001956 Oc1ccccc1C(=O)/C=C/c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 B17 compound treatment 0.0 0.0217 0.05 -0.136 -0.125 -0.34 0.563 0.58315785764623 1.20138254947757 0.524 0.4189 909 ACon1_001957 COc1ccc2cc3-c4cc5OCOc5cc4CC[n+]3cc2c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 B18 compound treatment -0.087 -0.0653 -0.15 0.238 0.249 0.68 -0.115 -0.0948421423537703 -0.195387395170811 0.1927 0.2652 1020611 ACon1_001958 Oc1cccc2oc(cc(=O)c12)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 B19 compound treatment -0.048 -0.0263 -0.06 0.0 0.0105 0.03 -0.143 -0.12284214235377 -0.253071109699062 -0.1652 -0.63 3557567 ACon1_001959 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]3[C@@H](CO)C=C[C@@H]31 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 B20 compound treatment -0.087 -0.0653 -0.15 -0.05 -0.0395 -0.11 -0.1 -0.0798421423537703 -0.164485405244961 -0.2463 -0.9857 3559544 ACon1_001960 C[C@H]1C[C@H](O)C[C@]2(C)C[C@H]3OC(=O)C(=C)[C@H]3C=C12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 B21 compound treatment -0.385 -0.363 -0.85 -0.217 -0.206 -0.57 -0.026 -0.0058421423537703 -0.0120355882774391 -0.828 -0.807 3557523 ACon1_001961 C/C/1=C\CC[C@@]2(C)O[C@H]2[C@H]3OC(=O)C(=C)[C@@H]3CC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 B22 compound treatment 0.0 0.0217 0.05 0.273 0.284 0.78 0.0 0.0201578576462297 0.0415278609273661 0.5032 0.6436 3177322 ACon1_001962 CC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 B23 compound treatment -0.091 -0.0693 -0.16 0.045 0.0555 0.15 0.14 0.16015785764623 0.329946433568625 0.1844 0.4628 3054971 ACon1_001963 O[C@@H]1C[C@](O)(C[C@@H](O)[C@@H]1O)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 B24 compound treatment -0.022 -3.46E-4 0.0 0.05 0.0605 0.17 0.244 0.26415785764623 0.544200230387845 0.4098 0.7201 3557449 ACon1_001964 C[C@@]12CCC3[C@@H](CCC4=CC(=O)CC[C@]34C)C2CCC1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 C01 compound treatment -0.065 -0.0433 -0.1 -0.12 -0.109 -0.3 0.2 0.22015785764623 0.453554393272021 0.0293 0.053 3616105 ACon1_001965 COc1ccc2OC3CCN(C3C(=O)NC(Cc4ccccc4)C(=O)N/C=C\c1c2)C(=O)C(NC(=O)C(C)N(C)C)C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 C02 compound treatment -0.097 -0.0753 -0.18 0.0 0.0105 0.03 -0.206 -0.18584214235377 -0.382859467387628 -0.3067 -0.7251 1034726 ACon1_001966 COc1ccc(cc1)c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 C03 compound treatment 0.08 0.102 0.24 0.381 0.392 1.08 0.051 0.0711578576462297 0.146594626675253 0.8439 0.759 3557683 ACon1_001967 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@@H](O[C@@H]6O[C@@H]([C@@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H](O[C@@H]8OC[C@](O)(CO)[C@H]8O)[C@H]6O)C(=O)O)C(C)(C)C5CC[C@]43C)C2C1)C(=O)O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 C04 compound treatment 0.0 0.0217 0.05 0.0 0.0105 0.03 0.172 0.19215785764623 0.395870678743769 0.2747 0.6864 3616115 ACon1_001968 COc1cc(ccc1O)c2oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)c(O)c3c(=O)c2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 C05 compound treatment -0.038 -0.0163 -0.04 0.348 0.359 0.99 0.111 0.13115785764623 0.27020258637865 0.7026 0.6873 3555406 ACon1_001969 CON1c2ccccc2[C@@]3(C=C(O)C(=O)N4/C(=C/c5cnc[nH]5)/C(=O)N[C@]143)C(C)(C)C=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 C06 compound treatment -0.083 -0.0613 -0.14 -0.043 -0.0325 -0.09 -0.147 -0.12684214235377 -0.261311640345955 -0.2857 -0.9169 3616121 ACon1_001970 CCCCCC(CC(O)CC(=O)OC(CCCCC)CC(CC(=O)O)OC1OC(CO)C(O)C(O)C1O)OC2OC(CO)C(O)C(O)C2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 C07 compound treatment -1.833 -1.81 -4.26 -0.846 -0.835 -2.3 -0.733 -0.71284214235377 -1.46854938011579 -4.6334 -0.916 3616123 ACon1_001971 C/C=C(/C)\C(=O)O[C@H]1[C@H](OC(=O)/C=C/c2ccccc2)[C@@]3([C@H](O)O[C@@]45CCC6[C@@]7(C)CC[C@H](O[C@@H]8O[C@@H]([C@@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9O[C@@H]%10O[C@@H](C)[C@H](O)[C@@H](O)[C@H]%10O[C@@H]%11OC[C@](O)(CO)[C@H]%11O)[C@H]8O[C@@H]%12O[C@H](CO)[C@H](O)[C@H](O)[C@H]%12O)C(=O)O)C(C)(C)C7CC[C@@]6(C)[C@]5(C)C[C@H]3O)C4CC1(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 C08 compound treatment -0.154 -0.132 -0.31 0.087 0.0975 0.27 0.394 0.41415785764623 0.853220129646336 0.4676 0.4938 3616129 ACon1_001972 CCCC(O)/C(=C/C1=C(C(=O)CC(CC(=O)O)OC(=O)N)C(=O)c2cccc(O)c2C1=O)/CC(C(=O)O)[N+](C)(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 C09 compound treatment -0.28 -0.258 -0.61 -0.542 -0.531 -1.46 0.389 0.40915785764623 0.84291946633772 -0.7073 -0.3946 3616135 ACon1_001973 O[C@H]1[C@@H](O)[C@@H](COC(=O)c2cc(O)c(O)c(O)c2)O[C@@H](Oc3ccc(C(=O)CCc4ccc(O)cc4)c(O)c3)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 C10 compound treatment -0.346 -0.324 -0.76 -0.24 -0.229 -0.63 0.344 0.36415785764623 0.750213496560172 -0.3714 -0.299 1076495 ACon1_001974 CC1CCCCCC(=O)c2c(O)cc(O)cc2CC(=O)O1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 C11 mock treatment -0.12 -0.0983 -0.23 -0.087 -0.0765 -0.21 -0.242 -0.22184214235377 -0.457024243209666 -0.5187 -0.9369 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 C12 mock treatment -0.069 -0.0473 -0.11 -0.348 -0.337 -0.93 0.111 0.13115785764623 0.27020258637865 -0.4436 -0.4563 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 C13 compound treatment 0.222 0.244 0.57 0.0 0.0105 0.03 -0.133 -0.11284214235377 -0.232469783081829 0.2134 0.3447 3616143 ACon1_001975 C/C(=C/CCC(CO)C1CCC2(C)C3CCC4C5(CC35CCC12C)C(O)CC(OC6OC(CO)C(O)C(O)C6O)C4(C)C)/COC7OC(CO)C(O)C(O)C7O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 C14 compound treatment 0.067 0.0887 0.21 0.038 0.0485 0.13 0.114 0.13415785764623 0.276382984363819 0.357 0.9621 3616150 ACon1_001976 CCCCCCC(=O)OC1OC(CO)C(O)C2OCC(COC12)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 C15 mock treatment -0.167 -0.145 -0.34 -0.045 -0.0345 -0.09 -0.025 -0.0048421423537703 -0.00997545561571581 -0.2578 -0.7264 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 C16 mock treatment 0.0 0.0217 0.05 -0.167 -0.156 -0.43 -0.194 -0.17384214235377 -0.358137875446949 -0.4256 -0.7574 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 C17 compound treatment 0.087 0.109 0.26 -0.143 -0.132 -0.36 -0.065 -0.0448421423537703 -0.0923807620846468 -0.1159 -0.2551 3616151 ACon1_001977 C/C=C(/C)\C(=O)O[C@H]1CC(C)(C)C[C@H]2C3=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]6O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)C(=O)O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)[C@@H](OC(=O)C)[C@@H](O)[C@@]12COC(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 C18 compound treatment 0.087 0.109 0.26 0.2 0.211 0.58 0.242 0.26215785764623 0.540079965064398 0.7934 0.954 3557642 ACon1_001978 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]3[C@H](O)[C@H](O[C@@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC[C@@]78OC[C@]9(C8CC(C)(C)C[C@@H]9OC(=O)C)[C@H](O)C[C@]76C)C4(C)C)[C@@H]3O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)C(=O)O)[C@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 C19 compound treatment -1.556 -1.53 -3.61 -0.682 -0.671 -1.84 -0.355 -0.33484214235377 -0.689819233984396 -3.5474 -0.8627 1147 ACon1_001979 COc1c2ccoc2cc3oc(=O)ccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 C20 compound treatment -0.48 -0.458 -1.08 -0.043 -0.0325 -0.09 -0.114 -0.0938421423537703 -0.193327262509087 -0.7856 -0.7148 3558157 ACon1_001980 COc1cc(O)c2C(=O)[C@H](O)[C@H](Oc2c1)c3ccc(O)c(O)c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 C21 compound treatment -0.88 -0.858 -2.02 -0.148 -0.137 -0.38 -0.611 -0.59084214235377 -1.21721319538555 -2.0866 -0.8739 3616160 ACon1_001981 CC1OC(OC2C(O)C(O)C(C)OC2OC3C(O)C(O)C(CO)OC3OC4C(O)C(OC(OC5CCC6(C)C(CCC7(C)C6CCC89OCC%10(CCC(C)(C)CC%109)C(O)CC87C)C5(C)C)C4OC%11OC(CO)C(O)C(O)C%11O)C(=O)O)C(O)C(O)C1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 C22 compound treatment -0.115 -0.0933 -0.22 0.043 0.0535 0.15 -0.161 -0.14084214235377 -0.290153497610081 -0.2094 -0.5334 3558367 ACon1_001982 C[C@@H]1C[C@H]2OC[C@@]3(C)CCC[C@](C)(C23)[C@@]1(O)CCc4ccoc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 C23 compound treatment -0.037 -0.0153 -0.04 0.348 0.359 0.99 -0.118 -0.0978421423537703 -0.20156779315598 0.4316 0.4289 3616165 ACon1_001983 COc1ccc(/C=C/C(=O)O[C@@H]2[C@H](O)[C@@H](O)[C@H](C)O[C@H]2OC3C4O[C@]4(CO)[C@@H]5[C@H]3C=COC5O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 C24 compound treatment -0.179 -0.157 -0.37 0.125 0.136 0.37 0.064 0.0841578576462297 0.173376351277656 0.1014 0.1834 3557295 ACon1_001984 C/C=C/C1=CC(=O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 D01 compound treatment 0.03 0.0517 0.12 0.0 0.0105 0.03 0.026 0.0461578576462297 0.0950913101321712 0.1418 0.9031 3616143 ACon1_001985 C/C(=C/CCC(CO)C1CCC2(C)C3CCC4C5(CC35CCC12C)C(O)CC(OC6OC(CO)C(O)C(O)C6O)C4(C)C)/COC7OC(CO)C(O)C(O)C7O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 D02 compound treatment -0.478 -0.456 -1.07 -0.095 -0.0845 -0.23 -0.286 -0.26584214235377 -0.54767008032549 -1.07 -0.8718 3559089 ACon1_001986 OC1[C@H](OC(=O)c2cc(O)c(O)c(O)c2)OC3COC(=O)c4cc(O)c(O)c(O)c4-c5c(O)c(O)c(O)cc5C(=O)O[C@@H]1[C@@H]3O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 D03 compound treatment -0.32 -0.298 -0.7 0.08 0.0905 0.25 -0.2 -0.17984214235377 -0.370498671417289 -0.4755 -0.5717 3616174 ACon1_001987 OCC1OC(C(OC(=O)c2cc(O)c(O)c(O)c2)C(O)C1O)c3c(O)cc(O)c(C(=O)c4ccc(O)cc4)c3O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 D04 compound treatment 0.269 0.291 0.68 -0.13 -0.119 -0.33 -0.029 -0.0088421423537703 -0.0182159862626089 0.1947 0.2567 3559657 ACon1_001988 COc1cc(O)c(C(=O)CCc2ccc(OC)c(OC)c2)c(OC)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 D05 compound treatment 0.0 0.0217 0.05 0.0 0.0105 0.03 0.091 0.11115785764623 0.228999933144184 0.1784 0.7545 3616180 ACon1_001989 CC1C2C(CC3C4CC(O[C@@H]5O[C@H](C)[C@@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@H](O)[C@H]5O)C7CC(O)CCC7(C)C4CCC23C)OC81OCC(C)CC8O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 D06 compound treatment -0.103 -0.0813 -0.19 -0.273 -0.262 -0.72 -0.125 -0.10484214235377 -0.215988721788043 -0.6515 -0.8388 3559746 ACon1_001990 COc1cc2N3[C@H]4[C@H]5[C@H]6C[C@@H]7N(CC[C@@]74c2cc1OC)CC6=CCO[C@H]5CC3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 D07 compound treatment -0.08 -0.0583 -0.14 -0.042 -0.0315 -0.09 -0.143 -0.12284214235377 -0.253071109699062 -0.2753 -0.9157 3553158 ACon1_001991 C[C@H]1OC(=O)[C@@]23C(=C)[C@]4(C)OC(=O)[C@@]31O[C@]5([C@@H]4O)C(=C)[C@@]6(CC[C@]25C)C=CC(=O)OC6(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 D08 compound treatment -0.023 -0.00135 0.0 -0.231 -0.22 -0.61 -0.156 -0.13584214235377 -0.279852834301465 -0.5131 -0.769 3559359 ACon1_001992 O[C@@H]1CO[C@@H](O[C@@H](CCc2ccc(O)c(O)c2)CC(=O)CCc3ccc(O)c(O)c3)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 D09 compound treatment -0.122 -0.1 -0.24 0.258 0.269 0.74 -0.233 -0.21284214235377 -0.438483049254157 0.0366 0.0411 3616190 ACon1_001993 C/C=C/[C@H]1[C@@H](C=C(C)[C@H]2CC[C@H](C)C[C@H]12)C(=O)c3c(O)c(c[nH]c3=O)c4ccc(O)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 D10 compound treatment -0.333 -0.311 -0.73 -0.417 -0.406 -1.12 -0.114 -0.0938421423537703 -0.193327262509087 -1.1793 -0.8739 3554007 ACon1_001994 CC1CC2C=CC3COC(=O)C3(C)C2CC1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 D11 mock treatment -0.536 -0.514 -1.21 -0.345 -0.334 -0.92 -0.541 -0.52084214235377 -1.07300390906493 -1.8487 -0.9939 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 D12 mock treatment 0.054 0.0757 0.18 0.162 0.173 0.47 -0.128 -0.10784214235377 -0.222169119773213 0.2482 0.4488 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 D13 compound treatment -0.613 -0.591 -1.39 -0.074 -0.0635 -0.17 -0.088 -0.0678421423537703 -0.139763813304282 -0.9845 -0.6988 3559637 ACon1_001995 COC(=O)C12CCC(C)C(C)C2C3=CCC4C5(C)CCC(OC(=O)C)C(C)(C)C5CCC4(C)C3(C)CC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 D14 compound treatment -0.292 -0.27 -0.64 -0.067 -0.0565 -0.16 -0.062 -0.0418421423537703 -0.086200364099477 -0.5065 -0.7671 3079231 ACon1_001996 CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@H]1CC(=O)[C@]4(C)[C@@H]3CC[C@@]5(C)[C@@H](OC(=O)[C@H]6O[C@]654)c7ccoc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 D15 mock treatment -0.077 -0.0553 -0.13 -0.185 -0.174 -0.48 -0.203 -0.18284214235377 -0.376679069402459 -0.5694 -0.9134 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 D16 mock treatment 0.16 0.182 0.43 0.208 0.219 0.6 -0.136 -0.11584214235377 -0.238650181066999 0.4556 0.5881 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 D17 compound treatment -0.139 -0.117 -0.28 0.115 0.126 0.34 -0.071 -0.0508421423537703 -0.104741558054986 -0.0207 -0.0456 2838 ACon1_001997 CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C\3/C[C@@H](O)CCC3=C)/CCC[C@]12C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 D18 compound treatment -0.615 -0.593 -1.4 -0.81 -0.799 -2.2 -0.5 -0.47984214235377 -0.988538469934271 -2.6449 -0.95 3559519 ACon1_001998 C[C@@H]1CC[C@]2(C)[C@H](CCC=C2C(=O)O)[C@@]1(C)CCc3ccoc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 D19 compound treatment -0.154 -0.132 -0.31 -0.28 -0.269 -0.74 -0.242 -0.22184214235377 -0.457024243209666 -0.8711 -0.9426 1054601 ACon1_001999 Cc1cc2c3ccccc3[nH]c2c4C=CC(C)(C)Oc14 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 D20 compound treatment -0.143 -0.121 -0.29 -0.214 -0.203 -0.56 -0.065 -0.0448421423537703 -0.0923807620846468 -0.5409 -0.8525 3559588 ACon1_002000 OC/C/1=C\[C@H]2OC(=O)C(=C)[C@@H]2[C@H](O)C/C(=C\CC1)/C=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 D21 compound treatment -0.091 -0.0693 -0.16 -0.079 -0.0685 -0.19 -0.073 -0.0528421423537703 -0.108861823378433 -0.2656 -0.9775 3559469 ACon1_002001 CC1(C)CC2C1[C@@H](O)C/C(=C/CCC2=C)/C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 D22 compound treatment 0.029 0.0507 0.12 -0.088 -0.0775 -0.21 -0.091 -0.0708421423537703 -0.145944211289452 -0.1383 -0.4867 3557446 ACon1_002002 C[C@@]12C[C@H](O)C3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)C2CCC1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 D23 compound treatment -0.071 -0.0493 -0.12 -0.037 -0.0265 -0.07 -0.026 -0.0058421423537703 -0.0120355882774391 -0.1159 -0.8432 3559627 ACon1_002003 CCCCCCCCC#CCCCC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 D24 compound treatment 0.075 0.0967 0.23 0.229 0.24 0.66 0.077 0.0971578576462297 0.200158075880058 0.6269 0.8651 3557443 ACon1_002004 C[C@@]12C[C@H](O)C3[C@@H](CCC4=CC(=O)CC[C@]34C)C2CC[C@@H]1C(=O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 E01 mock treatment -0.625 -0.603 -1.42 -0.083 -0.0725 -0.2 0.556 0.57615785764623 1.18696162084551 -0.2491 -0.1339 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 E02 mock treatment 0.083 0.105 0.25 -0.13 -0.119 -0.33 -0.034 -0.0138421423537703 -0.0285166495712253 -0.0638 -0.1552 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 E03 compound treatment -0.083 -0.0613 -0.14 -0.115 -0.104 -0.29 0.121 0.14115785764623 0.290803912995882 -0.0811 -0.1872 3557620 ACon1_002005 COC(=O)C(=C)[C@]1(O[C@]2(C)CC1=O)[C@H](C[C@@]3(C)OC(=O)/C(=C/C)/[C@]3(O)CC2)OC(=O)C(=C)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 E04 compound treatment -0.12 -0.0983 -0.23 0.0 0.0105 0.03 0.167 0.18715785764623 0.385570015435153 0.1058 0.2347 3616208 ACon1_002006 OCC1OC(OC2OC=C(C(CC(=O)O)C2C=C)C(=O)O)C(O)C(O)C1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 E05 compound treatment 0.0 0.0217 0.05 0.0 0.0105 0.03 -0.044 -0.0238421423537703 -0.049117976188458 0.0178 0.2325 3616212 ACon1_002007 OC1C(O)C(COC(=O)/C=C/c2ccc(O)cc2)OC(OC(=O)/C=C/c3ccc(O)c(O)c3)C1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 E06 compound treatment 0.0 0.0217 0.05 -0.048 -0.0375 -0.1 -0.147 -0.12684214235377 -0.261311640345955 -0.1809 -0.6337 3558000 ACon1_002008 C[C@@H]1O[C@@H](O[C@@H]2[C@@H]3O[C@]3(CO)[C@@H]4[C@H]2C=CO[C@H]4O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](OC(=O)/C=C/c6ccccc6)[C@H](OC(=O)/C=C/c7ccccc7)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 E07 compound treatment -0.286 -0.264 -0.62 -0.286 -0.275 -0.76 -0.074 -0.0538421423537703 -0.110921956040156 -0.8601 -0.8724 3555029 ACon1_002009 COc1cc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2cc1OC5OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C5O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 E08 compound treatment -0.095 -0.0733 -0.17 -0.143 -0.132 -0.36 -0.214 -0.19384214235377 -0.399340528681415 -0.5403 -0.9526 3616218 ACon1_002010 CC1OC(Oc2cc(O)c3c(=O)c(OC4OCC(O)C(O)C4O)c(oc3c2)c5ccc(O)cc5)C(O)C(O)C1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 E09 mock treatment -0.087 -0.0653 -0.15 0.4 0.411 1.13 -0.143 -0.12284214235377 -0.253071109699062 0.4164 0.3571 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 E10 mock treatment -0.227 -0.205 -0.48 -0.333 -0.322 -0.89 -0.258 -0.23784214235377 -0.489986365797239 -1.0733 -0.9568 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 E11 compound treatment 0.0 0.0217 0.05 0.143 0.154 0.42 0.229 0.24915785764623 0.513298240461996 0.5693 0.8544 3616221 ACon1_002011 COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](O[C@@H]3OC=C[C@H]4[C@H](O)[C@@H]5O[C@]5(CO)[C@H]43)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 E12 compound treatment -0.148 -0.126 -0.3 0.15 0.161 0.44 -0.03 -0.0098421423537703 -0.0202761189243322 0.0714 0.1341 3616227 ACon1_002012 C[C@@H]1CC[C@@]2(CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C)[C@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2[C@H]1C)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 E13 compound treatment -0.091 -0.0693 -0.16 -0.08 -0.0695 -0.19 0.0 0.0201578576462297 0.0415278609273661 -0.1804 -0.7089 3616231 ACon1_002013 C/C(=C/CC[C@@H](CO)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)[C@@H](O)C[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C4(C)C)/CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 E14 compound treatment -0.125 -0.103 -0.24 -0.042 -0.0315 -0.09 0.414 0.43415785764623 0.894422782880802 0.3261 0.3503 3614428 ACon1_002014 COC(=O)c1c(C)cc2CC3(Oc2c(C)c1=O)C(C)CCC(C(C)(C)O)C3(C)CCC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 E15 compound treatment -0.36 -0.338 -0.8 -0.197 -0.186 -0.51 -0.562 -0.54184214235377 -1.11626669496111 -1.3998 -0.9564 3616237 ACon1_002015 CC(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)c2ccccc2)[C@@H](CO)O[C@H]1Oc3cc(O)cc(O)c3C(=O)c4cccc(O)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 E16 compound treatment 0.2 0.222 0.52 0.045 0.0555 0.15 -0.25 -0.22984214235377 -0.473505304503453 0.1158 0.1607 3616246 ACon1_002016 CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)OC91CCC(C)CN9 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 E17 mock treatment 0.16 0.182 0.43 0.0 0.0105 0.03 0.125 0.14515785764623 0.299044443642775 0.4361 0.8348 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 E18 mock treatment -0.087 -0.0653 -0.15 0.6 0.611 1.68 -0.133 -0.11284214235377 -0.232469783081829 0.7456 0.4384 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 E19 compound treatment -0.048 -0.0263 -0.06 -0.15 -0.139 -0.38 -0.174 -0.15384214235377 -0.316935222212484 -0.44 -0.878 3616250 ACon1_002017 COc1cc(cc(O)c1OC)c2cc(O)c(OC)c(OC)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 E20 compound treatment -0.125 -0.103 -0.24 -0.095 -0.0845 -0.23 0.692 0.71215785764623 1.46713966283987 0.5727 0.3805 3554291 ACon1_002018 CCCCCCCC(=O)OC1C(OC(=O)/C(=C/C)/C)C(=C2C3OC(=O)C(C)(O)C3(O)C(CC(C)(OC(=O)C)C12)OC(=O)CCC)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 E21 compound treatment -0.04 -0.0183 -0.04 -0.19 -0.179 -0.49 -0.097 -0.0768421423537703 -0.158305007259792 -0.401 -0.7716 3616255 ACon1_002019 CC[C@H]1C(=O)CC2C3CCC4C[C@@H](O)[C@]5(O)C[C@]4(CO5)C3CC[C@]12C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 E22 compound treatment 0.381 0.403 0.95 0.1 0.111 0.3 0.097 0.11715785764623 0.241360729114524 0.8616 0.8417 3558178 ACon1_002020 CC1(O)CCCC2(C)CCC(CC12)C(=C)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 E23 compound treatment -0.043 -0.0213 -0.05 -0.091 -0.0805 -0.22 -0.061 -0.0408421423537703 -0.0841402314377537 -0.2052 -0.8486 3558962 ACon1_002021 C[C@@H]1CC[C@@]2(CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H](C)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2[C@H]1C)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 E24 compound treatment 0.96 0.982 2.31 -0.476 -0.465 -1.28 -0.559 -0.53884214235377 -1.11008629697594 -0.046 -0.0161 3616265 ACon1_002022 CC(C)c1cc(O)c(C)c(c1O)c2c(C)c(O)cc(C(C)C)c2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 F01 mock treatment -0.036 -0.0143 -0.03 -0.043 -0.0325 -0.09 0.0 0.0201578576462297 0.0415278609273661 -0.047 -0.4519 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 F02 mock treatment -0.077 -0.0553 -0.13 -0.136 -0.125 -0.34 -0.038 -0.0178421423537703 -0.0367571802181184 -0.2954 -0.7977 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 F03 compound treatment 0.042 0.0637 0.15 0.217 0.228 0.63 0.036 0.0561578576462297 0.115692636749404 0.5142 0.7872 3616267 ACon1_002023 C[C@H]1O[C@@H](OC2CC3C(=CC2(C)C=C)CCC4C(C)(C)C(CCC34C)O[C@@H]5O[C@@H](CO)[C@H](O)[C@H]5O)[C@H](O)[C@@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 F04 compound treatment -0.192 -0.17 -0.4 -0.12 -0.109 -0.3 -0.687 -0.66684214235377 -1.37378327767652 -1.1982 -0.8194 3559767 ACon1_002024 COc1ccc(/C=C/C(=O)c2c(OC)cc(OC)c(CC=C(C)C)c2OC)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 F05 compound treatment -0.24 -0.218 -0.51 -0.5 -0.489 -1.34 -0.643 -0.62284214235377 -1.2831374405607 -1.8139 -0.9406 3616273 ACon1_002025 C[C@H]1O[C@@H](OC(C)(CC/C=C(\C)/C(=O)O)C=C)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 F06 compound treatment 0.048 0.0697 0.16 0.0 0.0105 0.03 -0.074 -0.0538421423537703 -0.110921956040156 0.0473 0.2365 1020610 ACon1_002026 Oc1ccc2oc(cc(=O)c2c1)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 F07 compound treatment -0.333 -0.311 -0.73 -0.167 -0.156 -0.43 -0.32 -0.29984214235377 -0.617714590824082 -1.0277 -0.9786 3616280 ACon1_002027 CC(=CCCC(C)(O)C1Cc2cc(cc(CC=C(C)C)c2O1)C(=O)O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 F08 compound treatment 0.042 0.0637 0.15 0.476 0.487 1.34 0.394 0.41415785764623 0.853220129646336 1.3509 0.848 3616283 ACon1_002028 CCCCOC(=O)C(N)CCC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 F09 mock treatment -0.25 -0.228 -0.54 -0.478 -0.467 -1.28 -0.258 -0.23784214235377 -0.489986365797239 -1.3346 -0.9042 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 F10 mock treatment 0.045 0.0667 0.16 -0.095 -0.0845 -0.23 0.2 0.22015785764623 0.453554393272021 0.2184 0.4097 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 F11 compound treatment 0.043 0.0647 0.15 0.0 0.0105 0.03 0.048 0.0681578576462297 0.140414228690083 0.1856 0.888 3559302 ACon1_002029 CC(C1CCC2C3CC=C4CC(CC(O)C4(C)C3CCC12C)OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)C7CC(=C(C)C(=O)O7)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 F12 compound treatment 0.1 0.122 0.29 0.048 0.0585 0.16 -0.049 -0.0288421423537703 -0.0594186394970744 0.2238 0.6708 3553842 ACon1_002030 CC1(C)[C@@H]2CC[C@]3(C2)[C@H](CC[C@@H]3C1=C)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 F13 compound treatment 0.119 0.141 0.33 -0.039 -0.0285 -0.08 -0.08 -0.0598421423537703 -0.123282752010496 0.0747 0.2066 3559459 ACon1_002031 CC(=C)[C@@H]1CC[C@]2(C)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 F14 compound treatment -0.154 -0.132 -0.31 0.045 0.0555 0.15 -0.111 -0.0908421423537703 -0.187146864523917 -0.1997 -0.5068 3558542 ACon1_002032 COc1cc(/C=C/CO)ccc1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 F15 compound treatment 0.043 0.0647 0.15 0.174 0.185 0.51 0.036 0.0561578576462297 0.115692636749404 0.4474 0.8256 3553373 ACon1_002033 CC(=O)OC[C@@]12CCC(=C[C@H]2O[C@@H]3[C@H](O)[C@@H](OC(=O)C)[C@@]1(C)[C@@]43CO4)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 F16 compound treatment -0.167 -0.145 -0.34 -0.083 -0.0725 -0.2 -0.172 -0.15184214235377 -0.312814956889037 -0.493 -0.9773 3559439 ACon1_002034 C/C=C(/C)\C(=O)OC1Cc2c(OC1(C)C)ccc3ccc(=O)oc23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 F17 mock treatment -0.125 -0.103 -0.24 -0.333 -0.322 -0.89 -0.613 -0.59284214235377 -1.221333460709 -1.357 -0.8879 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 F18 mock treatment 0.045 0.0667 0.16 0.35 0.361 0.99 -0.04 -0.0198421423537703 -0.0408774455415649 0.6389 0.6365 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 F19 compound treatment 0.0 0.0217 0.05 0.05 0.0605 0.17 -0.182 -0.16184214235377 -0.33341628350627 -0.067 -0.1783 3559364 ACon1_002035 COc1cc2[nH]c3ccccc3c2cc1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 F20 compound treatment 0.091 0.113 0.27 -0.087 -0.0765 -0.21 -0.029 -0.0088421423537703 -0.0182159862626089 0.0212 0.0626 1308020 ACon1_002036 COc1ccc(cc1)c2cc(=O)c3ccccc3o2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 F21 compound treatment -0.167 -0.145 -0.34 0.074 0.0845 0.23 -0.091 -0.0708421423537703 -0.145944211289452 -0.1475 -0.3366 1112402 ACon1_002037 COc1ccc2ccc(=O)oc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 F22 compound treatment 0.048 0.0697 0.16 -0.048 -0.0375 -0.1 -0.186 -0.16584214235377 -0.341656814153163 -0.1621 -0.4128 3557454 ACon1_002038 C[C@@]12CCC3[C@@H](CC[C@H]4CC(=O)CC[C@@]43C)C2CCC1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 F23 compound treatment -0.2 -0.178 -0.42 -0.227 -0.216 -0.59 -0.146 -0.12584214235377 -0.259251507684232 -0.7353 -0.9517 3559628 ACon1_002039 CCCCCCCCC#CCCCCCCCC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 F24 compound treatment 0.0 0.0217 0.05 0.0 0.0105 0.03 0.068 0.0881578576462297 0.181616881924549 0.151 0.7912 3557444 ACon1_002040 C[C@@]12CCC3C(CC=C4C[C@@H](O)CC[C@]34C)C2CCC1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 G01 compound treatment 0.093 0.115 0.27 0.0 0.0105 0.03 0.222 0.24215785764623 0.498877311829933 0.4605 0.8109 3616293 ACon1_002041 CCC1CN2CCC3(C2CC1/C(=C/OC)/C(=O)OC)C(=O)Nc4cccc(O)c43 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 G02 compound treatment -0.267 -0.245 -0.58 -0.13 -0.119 -0.33 -0.25 -0.22984214235377 -0.473505304503453 -0.7961 -0.9762 3558908 ACon1_002042 CC1(C)CCC[C@@]2(C)C1CC(=O)c3cc(O)c(O)cc32 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 G03 mock treatment -0.083 -0.0613 -0.14 0.0 0.0105 0.03 0.13 0.15015785764623 0.309345106951392 0.112 0.327 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 G04 mock treatment -0.032 -0.0103 -0.02 -0.125 -0.114 -0.31 -0.185 -0.16484214235377 -0.33959668149144 -0.3917 -0.8451 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 G05 compound treatment -0.042 -0.0203 -0.05 -0.087 -0.0765 -0.21 0.667 0.68715785764623 1.41563634629679 0.6684 0.4668 3557720 ACon1_002043 COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)c(oc2c1)c6ccc(O)c(O)c6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 G06 compound treatment 0.96 0.982 2.31 0.0 0.0105 0.03 0.211 0.23115785764623 0.476215852550977 1.6249 0.6891 3616299 ACon1_002044 COC(=O)Cc1c(oc2cc(C)cc(O)c2c1=O)C(=CC(=O)O)Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 G07 compound treatment -0.649 -0.627 -1.48 -0.25 -0.239 -0.66 0.094 0.11415785764623 0.235180331129354 -1.0961 -0.6713 3616301 ACon1_002045 O[C@H]1[C@@H](O)[C@@H](COC(=O)c2cc(O)c(O)c(O)c2)O[C@@H](Oc3ccc(C(=O)/C=C/c4ccccc4)c(O)c3)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 G08 compound treatment -0.148 -0.126 -0.3 -0.087 -0.0765 -0.21 -0.237 -0.21684214235377 -0.44672357990105 -0.5508 -0.9559 3616305 ACon1_002046 CC(C)(O)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 G09 compound treatment -0.192 -0.17 -0.4 0.261 0.272 0.75 -0.028 -0.0078421423537703 -0.0161558536008856 0.1901 0.2244 3553481 ACon1_002047 CC(C)(O)CCCC(C)(O)c1ccc(cc1O)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 G10 compound treatment -0.12 -0.0983 -0.23 -0.04 -0.0295 -0.08 -0.081 -0.0608421423537703 -0.125342884672219 -0.2527 -0.9178 3616309 ACon1_002048 CC1OC(OC2C(O)C(O)C(OC(=O)[C@@]34CCC(C)(C)CC4C5=CCC6[C@@]7(C)CC[C@H](OC8OC(C)C(OC9OCC(O)(COC%10OCC(O)C(OC%11OCC(OC%12OCC(O)(CO)C%12O)C(O)C%11O)C%10O)C9O)C(O)C8O)C(C)(C)C7CC[C@@]6(C)[C@]5(C)CC3)OC2CO)C(O)C(O)C1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 G11 compound treatment -0.08 -0.0583 -0.14 0.25 0.261 0.72 -0.147 -0.12684214235377 -0.261311640345955 0.1832 0.2366 3558718 ACon1_002049 COc1cc(/C=C/c2cc(O)cc(O)c2)ccc1O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 G12 compound treatment 0.296 0.318 0.75 -0.111 -0.1 -0.28 0.087 0.10715785764623 0.220759402497291 0.3995 0.4833 3616313 ACon1_002050 CC1OC(OC2C(O)C(O)C(COC3OCC(O)C(O)C3O)OC2OC(=O)C45CCC(C)(C)CC5C6=CCC7C8(C)CCC(OC9OC(CO)C(OC%10OC(C(OC%11OCC(O)C(O)C%11O)C(O)C%10O)C(=O)O)C(O)C9O)C(C)(CO)C8CCC7(C)C6(C)CC4)C(O)C(O)C1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 G13 compound treatment 0.314 0.336 0.79 -0.083 -0.0725 -0.2 -0.16 -0.13984214235377 -0.288093364948358 0.1746 0.2021 3616315 ACon1_002051 C[C@@H]1C[C@@H](OC(=O)C)C2[C@]3(C)CCC[C@]2(COC3=O)[C@@]1(O)CCc4ccoc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 G14 compound treatment -0.071 -0.0493 -0.12 0.174 0.185 0.51 0.162 0.18215785764623 0.375269352126537 0.4424 0.6897 3616319 ACon1_002052 C/C=C\C(=C\[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1)\C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 G15 compound treatment 0.043 0.0647 0.15 0.045 0.0555 0.15 0.149 0.16915785764623 0.348487627524134 0.3771 0.9205 3616320 ACon1_002053 C[C@@H]([C@H]1CC[C@](C)(O1)C=C)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 G16 compound treatment 0.0 0.0217 0.05 -0.087 -0.0765 -0.21 -0.077 -0.0568421423537703 -0.117102354025326 -0.1595 -0.6487 3616324 ACon1_002054 CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O)OC81CCC(C)CN8 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 G17 compound treatment 0.0 0.0217 0.05 0.0 0.0105 0.03 0.344 0.36415785764623 0.750213496560172 0.4793 0.6369 3616327 ACon1_002055 COc1cc(CC(CO)C(CO)Cc2cc(OC)c(O)c(c2)c3cc(CC(CO)C(CO)Cc4ccc(O)c(OC)c4)cc(OC)c3O)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 G18 compound treatment -0.167 -0.145 -0.34 -0.273 -0.262 -0.72 -0.237 -0.21684214235377 -0.44672357990105 -0.8717 -0.9531 3553093 ACon1_002056 C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]25[C@@H](/C=C/C[C@H](C)\C=C(/C)\[C@@H](O)C(=O)\C=C\C5=O)[C@@H]6O[C@@]61C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 G19 mock treatment -0.027 -0.00535 -0.01 -0.125 -0.114 -0.31 -0.222 -0.20184214235377 -0.415821589975201 -0.4289 -0.8224 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 G20 mock treatment 0.071 0.0927 0.22 0.043 0.0535 0.15 -0.229 -0.20884214235377 -0.430242518607264 -0.0376 -0.0746 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 G21 compound treatment -0.286 -0.264 -0.62 0.24 0.251 0.69 -0.242 -0.22184214235377 -0.457024243209666 -0.2254 -0.218 3616329 ACon1_002057 CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 G22 compound treatment 0.038 0.0597 0.14 -0.043 -0.0325 -0.09 0.2 0.22015785764623 0.453554393272021 0.2914 0.6032 3616332 ACon1_002058 OC1COC(OCC2OC(O[C@H](C#N)c3ccccc3)C(O)C(O)C2O)C(O)C1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 G23 compound treatment -0.172 -0.15 -0.35 -0.087 -0.0765 -0.21 -0.364 -0.34384214235377 -0.708360427939906 -0.7345 -0.8966 3616337 ACon1_002059 COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\C)/C1CC(=O)OCC(O)c3ccc(O)c(O)c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 G24 compound treatment 0.0 0.0217 0.05 -0.296 -0.285 -0.78 0.162 0.18215785764623 0.375269352126537 -0.2068 -0.2374 3616341 ACon1_002060 COc1c(O)c(C(=O)/C=C\c2ccccc2)c(OC)c(OC)c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 H01 compound treatment 0.031 0.0527 0.12 0.038 0.0485 0.13 -0.148 -0.12784214235377 -0.263371773007679 -0.0035 -0.011 3616345 ACon1_002061 CC1CCC2(C)C(CC(O)C(O)C32CO3)C1(C)CCC4=CC(O)OC4=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 H02 compound treatment -0.385 -0.363 -0.85 -0.519 -0.508 -1.4 -0.103 -0.0828421423537703 -0.170665803230131 -1.3986 -0.8494 3559239 ACon1_002062 O[C@@H]1[C@@H](COC(=O)c2cc(O)c(O)c(O)c2)O[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](O)[C@H]1OC(=O)c4cc(O)c(O)c(O)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 H03 mock treatment 0.28 0.302 0.71 -0.222 -0.211 -0.58 -0.274 -0.25384214235377 -0.522948488384811 -0.2277 -0.2156 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 H04 mock treatment 1.154 1.18 2.58 -0.04 -0.0295 -0.08 -0.143 -0.12284214235377 -0.253071109699062 1.2943 0.4998 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 H05 compound treatment 0.227 0.249 0.58 0.043 0.0535 0.15 0.077 0.0971578576462297 0.200158075880058 0.5382 0.8469 3616347 ACon1_002063 CC(CC/C=C(\C)/C(=O)O)C1CC(O)C2(C)C3CCC4C5(CC35CC(O)C12C)CCC(OC6OCC(O)C(O)C6O)C4(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 H06 compound treatment -0.125 -0.103 -0.24 0.0 0.0105 0.03 -0.067 -0.0468421423537703 -0.0965010274080934 -0.1794 -0.6815 450 ACon1_002064 COC(=O)[C@@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 H07 compound treatment -0.148 -0.126 -0.3 0.087 0.0975 0.27 -0.059 -0.0388421423537703 -0.0800199661143071 -0.0631 -0.1545 3616351 ACon1_002065 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OC(=O)[C@@]34CCC(C)(C)CC4C5=CCC6[C@@]7(C)CC[C@H](OC8OC(CO)C(OC9OCC(O)C(O)C9O)C(O)C8O)C(C)(C)C7CC[C@@]6(C)[C@]5(C)CC3O)O[C@H]2CO)[C@H](O)[C@H](O)[C@H]1O[C@H]%10OC[C@](O)(CO)[C@H]%10O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 H08 compound treatment -0.321 -0.299 -0.7 -0.083 -0.0725 -0.2 -0.103 -0.0828421423537703 -0.170665803230131 -0.62 -0.8251 3551814 ACon1_002066 CC(=CCc1c(O)c(CC=C(C)C)c2OC(CC(=O)c2c1O)c3ccc(O)cc3)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 H09 compound treatment -0.167 -0.145 -0.34 0.037 0.0475 0.13 -0.066 -0.0458421423537703 -0.0944408947463701 -0.1765 -0.4669 3553447 ACon1_002067 CC(C)(C1CC[C@@]2(C)O[C@](C)(CCC2[C@@]1(C)CC(=O)O)C=C)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 H10 compound treatment -0.338 -0.316 -0.74 -0.36 -0.349 -0.96 -0.806 -0.78584214235377 -1.61893906442159 -1.9187 -0.948 3557584 ACon1_002068 C/C(=C\CO)/CC[C@H]1C(=C)CCC2[C@@](C)(CCC[C@]12C)C=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 H11 compound treatment 0.345 0.367 0.86 -0.222 -0.211 -0.58 -0.091 -0.0708421423537703 -0.145944211289452 0.0783 0.0745 2321 ACon1_002069 COc1ccc2CC3N(CCc4cc(OC)c(OC)cc34)Cc2c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 H12 compound treatment 0.061 0.0827 0.19 0.0 0.0105 0.03 -0.057 -0.0368421423537703 -0.0758997007908606 0.0852 0.4042 3553497 ACon1_002070 CC(C)[C@]1(O)CC[C@]2(C)CC=C(C)C[C@H](O)[C@@H]12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 H13 compound treatment 0.088 0.11 0.26 0.0 0.0105 0.03 0.147 0.16715785764623 0.344367362200687 0.3645 0.8452 3187885 ACon1_002071 CC[C@H]([C@H]1O[C@@](CC)(C[C@@H]1C)[C@H]2CC[C@](O)(CC)[C@H](C)O2)C(=O)[C@@H](C)[C@@H](O)[C@H](C)CCc3ccc(C)c(O)c3C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 H14 compound treatment -0.192 -0.17 -0.4 -0.536 -0.525 -1.44 -0.257 -0.23684214235377 -0.487926233135515 -1.3467 -0.8546 3559539 ACon1_002072 C[C@H]1CCC2OC32CC4(O)OC(=O)C(=C4[C@@H](OC(=O)C(=C)C)[C@]13C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 H15 compound treatment 0.37 0.392 0.92 -0.038 -0.0275 -0.08 -0.043 -0.0228421423537703 -0.0470578435267347 0.4612 0.4983 3616359 ACon1_002073 CC(CNC(=O)CC[C@]1(C)[C@@H](CC(=O)N)[C@H]2N=C1/C(=C/3\N=C(/C=C/4\N=C(/C(=C\5/[C@@H](CCC(=O)N)[C@](C)(CC(=O)N)[C@@]2(C)N5[Co+]C#N)/C)\[C@@](C)(CC(=O)N)[C@@H]4CCC(=O)N)\C(C)(C)[C@@H]3CCC(=O)N)/C)OP(=O)(O)O[C@@H]6[C@H](O)[C@@H](O[C@H]6CO)n7cnc8cc(C)c(C)cc78 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 H16 compound treatment 0.44 0.462 1.09 0.097 0.108 0.3 0.192 0.21215785764623 0.437073331978235 1.05 0.8696 3559651 ACon1_002074 COc1ccc2C(=O)/C(=C(\O)/c3ccccc3)/Oc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 H17 compound treatment 0.167 0.189 0.44 0.208 0.219 0.6 0.042 0.0621578576462297 0.128053432719744 0.6769 0.8934 3557456 ACon1_002075 C[C@H](CCC(=O)O)[C@H]1CCC2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3C=C[C@]12C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 H18 compound treatment 0.0 0.0217 0.05 0.125 0.136 0.37 0.147 0.16715785764623 0.344367362200687 0.4433 0.8695 3559549 ACon1_002076 C/C=C(/CO)\C(=O)O[C@@H]1CC[C@H]2C(=O)c3occ(C)c3C[C@]2(C)[C@H]1C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 H19 mock treatment -0.154 -0.132 -0.31 -0.043 -0.0325 -0.09 -0.258 -0.23784214235377 -0.489986365797239 -0.5141 -0.8754 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 H20 mock treatment 0.08 0.102 0.24 -0.185 -0.174 -0.48 -0.03 -0.0098421423537703 -0.0202761189243322 -0.1504 -0.2806 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 H21 compound treatment -0.074 -0.0523 -0.12 0.12 0.131 0.36 -0.077 -0.0568421423537703 -0.117102354025326 0.0684 0.1723 3559433 ACon1_002077 CC#CCc1cc2ccccc2c(=O)o1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 H22 compound treatment -0.212 -0.19 -0.45 0.08 0.0905 0.25 4.622 4.64215785764623 3.57681608071137 1.9502 0.5397 3557447 ACon1_002078 CC(=O)[C@H]1CCC2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3CC[C@]12C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 H23 compound treatment -0.143 -0.121 -0.29 -0.308 -0.297 -0.82 -0.278 -0.25784214235377 -0.531189019031704 -0.9434 -0.9288 3063892 ACon1_002079 COc1cc2ccc(=O)oc2cc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 H24 compound treatment -0.25 -0.228 -0.54 -0.25 -0.239 -0.66 -0.361 -0.34084214235377 -0.702180029954736 -1.0954 -0.994 3559653 ACon1_002080 O/C(=C\C(=O)/C=C/c1ccc(O)cc1)/C=C/c2ccc(O)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 I01 compound treatment -0.8 -0.778 -1.83 -0.167 -0.156 -0.43 -0.241 -0.22084214235377 -0.454964110547943 -1.568 -0.8103 3616365 ACon1_002081 C[C@]1(CN2C3C4C(O)[C@H]5C(O)C6[C@]73CC(=O)C1)C7[C@@H]2C[C@@]46CC5=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 I02 compound treatment -0.083 -0.0613 -0.14 -0.043 -0.0325 -0.09 0.107 0.12715785764623 0.261962055731756 0.0164 0.0527 3616368 ACon1_002082 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C(O)C(O)C6O)C(=O)O)C(CO)(CO)C5CC[C@]43C)[C@@H]2C1)C(=O)OC7OC(CO)C(O)C(O)C7O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 I03 compound treatment -0.16 -0.138 -0.33 -0.4 -0.389 -1.07 -0.099 -0.0788421423537703 -0.162425272583238 -0.8995 -0.7959 3558097 ACon1_002083 COc1cc(C[C@@H]2[C@@H](Cc3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)COC2=O)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 I04 compound treatment 0.038 0.0597 0.14 0.048 0.0585 0.16 -0.037 -0.0168421423537703 -0.0346970475563951 0.1539 0.7114 3559868 ACon1_002084 OC1C2NCCc3cc4OCOc4c(-c5ccccc15)c23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 I05 mock treatment 0.077 0.0987 0.23 -0.087 -0.0765 -0.21 0.0 0.0201578576462297 0.0415278609273661 0.0367 0.1162 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 I06 mock treatment 0.043 0.0647 0.15 0.05 0.0605 0.17 -0.185 -0.16484214235377 -0.33959668149144 -0.0122 -0.0299 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 I07 compound treatment 0.0 0.0217 0.05 -0.095 -0.0845 -0.23 0.16 0.18015785764623 0.37114908680309 0.1097 0.249 3616375 ACon1_002085 CC(=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)C1CC(O)C3[C@@]2(C)CCC4C(C)(C)[C@@H](O)C[C@@H](O)[C@@]43C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 I08 compound treatment -0.091 -0.0693 -0.16 0.0 0.0105 0.03 0.0 0.0201578576462297 0.0415278609273661 -0.0535 -0.3131 3616379 ACon1_002086 CCC(C)C(O)C(C)(O)/C=C/C1=CC2=C(Cl)C(=O)C(C)(O)C(O)C2CO1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 I09 compound treatment 0.071 0.0927 0.22 -0.095 -0.0845 -0.23 0.222 0.24215785764623 0.498877311829933 0.2799 0.4729 3558841 ACon1_002087 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)C2[C@@H]1O)C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 I10 compound treatment -0.25 -0.228 -0.54 -0.043 -0.0325 -0.09 -0.069 -0.0488421423537703 -0.10062129273154 -0.4197 -0.758 3616383 ACon1_002088 CCCCCC(=O)Cc1cc(O)c(O)c2Oc3c(CCCCC)c(C(=O)O)c(O)cc3OC(=O)c12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 I11 compound treatment 0.08 0.102 0.24 0.043 0.0535 0.15 -0.161 -0.14084214235377 -0.290153497610081 0.0555 0.1374 3616384 ACon1_002089 OCC12OC2C(O)C3C=COC(OC4OC(COC(=O)/C=C/c5ccccc5)C(O)C(O)C4O)C31 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 I12 compound treatment -0.08 -0.0583 -0.14 -0.091 -0.0805 -0.22 -0.094 -0.0738421423537703 -0.152124609274622 -0.2947 -0.9777 3616386 ACon1_002090 CO[C@H]1[C@H](O)[C@H](O[C@H]2CC[C@@]3(C)[C@H](CCC4C3CC[C@]5(C)[C@@H](CC[C@]45O)C6=CC(=O)OC6)C2)O[C@@H](C)[C@@H]1O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 I13 compound treatment 0.167 0.189 0.44 -0.148 -0.137 -0.38 -0.219 -0.19884214235377 -0.409641191990031 -0.1983 -0.2784 3616388 ACon1_002091 CC(=C)C(=O)O[C@H]1C[C@@]2(C)O[C@@H]2[C@H]3O[C@H]3C(=C)[C@@H](O)[C@H]4OC(=O)C(=C)[C@@H]41 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 I14 compound treatment 0.077 0.0987 0.23 0.0 0.0105 0.03 -0.111 -0.0908421423537703 -0.187146864523917 0.0427 0.1425 3558106 ACon1_002092 OC[C@H]1O[C@@H](Oc2ccc3c(=O)c(coc3c2)c4ccc(O)cc4)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 I15 compound treatment -0.48 -0.458 -1.08 -0.208 -0.197 -0.54 -0.158 -0.13784214235377 -0.283973099624911 -1.0997 -0.8869 3616390 ACon1_002093 CC(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)c2ccccc2)[C@@H](CO)O[C@H]1Oc3cc(O)cc(O)c3C(=O)c4cc(O)cc(O)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 I16 compound treatment 0.292 0.314 0.74 -0.1 -0.0895 -0.25 -0.037 -0.0168421423537703 -0.0346970475563951 0.2641 0.3392 959 ACon1_002094 COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 I17 compound treatment -0.037 -0.0153 -0.04 -0.091 -0.0805 -0.22 -0.259 -0.23884214235377 -0.492046498458962 -0.4326 -0.8001 3557761 ACon1_002095 OCC1OC(OCC2OC(NCCc3ccc(O)cc3)C(O)C(O)C2O)C(O)C(O)C1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 I18 compound treatment -0.087 -0.0653 -0.15 0.25 0.261 0.72 -0.133 -0.11284214235377 -0.232469783081829 0.1904 0.2478 3553773 ACon1_002096 CC/C=C\[C@H](O)[C@H](O)C1=C(C)C(=O)[C@@]2(O1)C(O)[C@](NC2=O)(OC)C(=O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 I19 compound treatment -0.115 -0.0933 -0.22 -0.053 -0.0425 -0.12 0.333 0.35315785764623 0.727552037281216 0.2259 0.2938 3616392 ACon1_002097 Cc1cc(O)c(O)c(c1)C(=O)C(=O)c2c(O)cc(O)cc2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 I20 compound treatment -1.478 -1.46 -3.43 -1.087 -1.08 -2.96 -0.923 -0.90284214235377 -1.85997458584322 -4.7596 -0.9726 3552073 ACon1_002098 C/C=C/C=C/C(=O)C1=C(O)C(=C(O)C(C)(O)C1=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 I21 mock treatment -0.308 -0.286 -0.67 -0.19 -0.179 -0.49 -0.118 -0.0978421423537703 -0.20156779315598 -0.79 -0.9199 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 I22 mock treatment -0.429 -0.407 -0.96 -0.227 -0.216 -0.59 -0.414 -0.39384214235377 -0.81136706102607 -1.3651 -0.9825 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 I23 compound treatment -0.231 -0.209 -0.49 -0.476 -0.465 -1.28 -0.515 -0.49484214235377 -1.01944045986012 -1.6113 -0.9434 3616393 ACon1_002099 C/C=C\1/C(CC(=O)OCCc2ccc(O)c(O)c2)C(=COC1O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 I24 compound treatment -0.417 -0.395 -0.93 0.476 0.487 1.34 -0.242 -0.22184214235377 -0.457024243209666 -0.029 -0.0171 3553755 ACon1_002100 CC(O)CC1CCC(O1)C(C)C(=O)OC(C)CC2CCC(O2)C(C)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 J01 compound treatment -0.34 -0.318 -0.75 -0.029 -0.0185 -0.05 0.0 0.0201578576462297 0.0415278609273661 -0.4377 -0.5822 3616395 ACon1_002101 Oc1ccc(cc1)[C@H]2[C@@H]([C@@H]3[C@H](c4ccc(O)cc4)c5c(O)cc(O)cc5OC3=O)C(=O)Oc6cc(O)cc(O)c26 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 J02 compound treatment -1.0 -0.978 -2.3 -0.6 -0.589 -1.62 -0.69 -0.66984214235377 -1.37996367566169 -3.0606 -0.9765 3559240 ACon1_002102 O[C@H]1[C@H]2[C@H](CC(=O)O)C(=O)O[C@@H]3C(COC(=O)c4cc(O)c(O)c(O)c4)O[C@@H](OC(=O)c5cc(O)c(O)c(O)c5)C(OC(=O)c6cc(O)c(O)c(OC1=O)c26)[C@@H]3OC(=O)c7cc(O)c(O)c(O)c7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 J03 compound treatment 0.174 0.196 0.46 0.045 0.0555 0.15 0.071 0.0911578576462297 0.187797279909719 0.4623 0.889 3616397 ACon1_002103 COc1cc(cc2cc(oc12)c3ccc4OCOc4c3)C(O)CCOC5OC(CO)C(O)C(O)C5O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 J04 compound treatment -0.208 -0.186 -0.44 -0.13 -0.119 -0.33 -0.207 -0.18684214235377 -0.384919600049352 -0.6648 -0.9932 3559759 ACon1_002104 CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c3ccnc4ccc(OC)cc34 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 J05 mock treatment -0.148 -0.126 -0.3 0.05 0.0605 0.17 -0.306 -0.28584214235377 -0.588872733559956 -0.4155 -0.6108 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 J06 mock treatment 0.143 0.165 0.39 0.0 0.0105 0.03 -0.187 -0.16684214235377 -0.343716946814886 0.0419 0.0808 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 J07 compound treatment -0.238 -0.216 -0.51 -0.286 -0.275 -0.76 -0.36 -0.33984214235377 -0.700119897293013 -1.135 -0.9872 3616398 ACon1_002105 Cc1cc2c(CO)cc(O)cc2o1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 J08 compound treatment -0.696 -0.674 -1.59 -0.636 -0.625 -1.72 -0.556 -0.53584214235377 -1.10390589899077 -2.5455 -0.9842 1066 ACon1_002106 OC1OCC=C2OC(=O)C=C12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 J09 compound treatment -0.043 -0.0213 -0.05 -0.2 -0.189 -0.52 0.0 0.0201578576462297 0.0415278609273661 -0.3056 -0.5824 3555011 ACon1_002107 COC1CC(OC2CCC3(C)C(CCC4C3CCC5(C)C(C(CC45O)OC(=O)C)C6=CC(=O)OC6)C2)OC(C)C1OC7OC(COC8OC(CO)C(O)C(O)C8O)C(O)C(O)C7O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 J10 compound treatment -0.136 -0.114 -0.27 -0.2 -0.189 -0.52 -0.122 -0.10184214235377 -0.209808323802873 -0.577 -0.9271 3558451 ACon1_002108 CC1=C2CCC(C)(O)C=C2OC1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 J11 compound treatment -0.208 -0.186 -0.44 -0.19 -0.179 -0.49 -0.413 -0.39284214235377 -0.809306928364346 -1.005 -0.9625 3559926 ACon1_002109 CC1CCC(=C)/C(=C\C=C/CC1(C)CCC2=CCOC2=O)/C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 J12 compound treatment -0.208 -0.186 -0.44 -0.348 -0.337 -0.93 -0.098 -0.0778421423537703 -0.160365139921515 -0.881 -0.8487 3559949 ACon1_002110 C/C=C(/C)\C(=O)OC(C)(C)C1Cc2cc3ccc(=O)oc3cc2O1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 J13 compound treatment -0.948 -0.926 -2.18 -0.826 -0.815 -2.24 -1.24 -1.21984214235377 -2.51303663960949 -4.0027 -0.998 3553079 ACon1_002111 C[C@H]1[C@H]2[C@@H](CC1=O)C(=C)C[C@@H](OC(=O)/C(=C/CO)/COC(=O)/C(=C/CO)/C)C3[C@@H]2OC(=O)C3=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 J14 compound treatment -0.786 -0.764 -1.8 -0.308 -0.297 -0.82 -0.462 -0.44184214235377 -0.910253428788787 -2.0356 -0.936 3083213 ACon1_002112 C[C@@]1(CCC[C@@]2(C)[C@H]1CCc3ccc(O)cc32)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 J15 compound treatment 0.042 0.0637 0.15 0.143 0.154 0.42 0.069 0.0891578576462297 0.183677014586272 0.4361 0.9012 3558672 ACon1_002113 C[C@@]1(CO)[C@H](O)CC[C@@]2(C)[C@H](C/C=C/3\[C@H](O)COC3=O)C(=C)CC[C@H]12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 J16 compound treatment 0.167 0.189 0.44 -0.043 -0.0325 -0.09 -0.121 -0.10084214235377 -0.20774819114115 0.0848 0.1703 3559659 ACon1_002114 CC(=CCn1cnc(N)c2ncnc12)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 J17 compound treatment -0.214 -0.192 -0.45 0.05 0.0605 0.17 -0.185 -0.16484214235377 -0.33959668149144 -0.3613 -0.6126 3141 ACon1_002115 CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)/C=C/c6cc(OC)c(OC)c(OC)c6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 J18 compound treatment -0.095 -0.0733 -0.17 -0.136 -0.125 -0.34 0.214 0.23415785764623 0.482396250536147 -0.0201 -0.0326 2107849 ACon1_002116 C[C@@H]1CCC(=C)/C(=C\C=C/C[C@@]1(C)CCc2ccoc2)/C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 J19 compound treatment 0.136 0.158 0.37 0.105 0.116 0.32 0.107 0.12715785764623 0.261962055731756 0.5487 0.9903 1054600 ACon1_002117 COc1cc(C=O)cc2c3ccccc3[nH]c12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 J20 compound treatment 0.048 0.0697 0.16 -0.136 -0.125 -0.34 0.406 0.42615785764623 0.877941721587016 0.4025 0.4204 1024517 ACon1_002118 COc1cc2CCNC(C)c2cc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 J21 mock treatment -0.087 -0.0653 -0.15 0.043 0.0535 0.15 0.15 0.17015785764623 0.350547760185857 0.1986 0.4843 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 J22 mock treatment -0.143 -0.121 -0.29 -0.045 -0.0345 -0.09 -0.189 -0.16884214235377 -0.347837212138333 -0.4203 -0.914 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 J23 compound treatment 0.12 0.142 0.33 -0.043 -0.0325 -0.09 0.022 0.0421578576462297 0.0868507794852781 0.191 0.5371 1528803 ACon1_002119 CC1(C)C2(C)CCC1(OC2=O)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 J24 compound treatment -0.16 -0.138 -0.33 0.091 0.102 0.28 0.02 0.0401578576462297 0.0827305141618315 0.021 0.048 3559578 ACon1_002120 COC(=O)/C=C(/CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)C[C@@H](O)C[C@@]12C)\COC(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 K01 compound treatment -0.17 -0.148 -0.35 0.042 0.0525 0.14 -0.043 -0.0228421423537703 -0.0470578435267347 -0.1453 -0.3818 3553784 ACon1_002121 CC[C@@H]1[C@@H](O)N2[C@H]3C[C@@]45C(O)C3C1CC2[C@@H]5N(C)c6ccccc64 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 K02 compound treatment 0.0 0.0217 0.05 0.083 0.0935 0.26 -0.111 -0.0908421423537703 -0.187146864523917 0.0698 0.2166 3557326 ACon1_002122 CC[C@H](C)[C@H]1NC(=O)[C@@H]2C[C@@]3([C@@H](Nc4ccccc43)N2C1=O)C(C)(C)C=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 K03 compound treatment -0.308 -0.286 -0.67 -0.174 -0.163 -0.45 0.042 0.0621578576462297 0.128053432719744 -0.5743 -0.7006 3558174 ACon1_002123 CC(O)CCC1=CCC2C(CC1C)OC(=O)C2=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 K04 compound treatment -0.261 -0.239 -0.56 -0.042 -0.0315 -0.09 0.556 0.57615785764623 1.18696162084551 0.3103 0.2357 3559931 ACon1_002124 CC(=O)NCCCN(CCCCN(CCCNC(=O)/C=C/c1ccc(O)cc1)C(=O)C)C(=O)/C=C/c2ccc(O)cc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 K05 compound treatment 0.13 0.152 0.36 0.0 0.0105 0.03 -0.152 -0.13184214235377 -0.271612303654572 0.0659 0.1466 3552912 ACon1_002125 C[C@]12O[C@@H]2CC3C(C)(C)CCC[C@]3(C)[C@]41CC[C@](C)(CC(=O)O)O4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 K06 compound treatment -0.2 -0.178 -0.42 0.0 0.0105 0.03 0.034 0.0541578576462297 0.111572371425957 -0.1611 -0.3702 3616399 ACon1_002126 COc1c(C2OCC(OC(=O)C)C(OC(=O)C)C2OC(=O)C)c(O)cc3oc(cc(=O)c13)c4ccc(OC5OC(CO)C(O)C(O)C5O)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 K07 mock treatment -0.73 -0.708 -1.67 0.375 0.386 1.06 0.267 0.28715785764623 0.59158328160748 -0.0089 -0.0043 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 K08 mock treatment -0.071 -0.0493 -0.12 0.043 0.0535 0.15 -0.032 -0.0118421423537703 -0.0243963842477787 0.0038 0.0203 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 K09 compound treatment -0.062 -0.0403 -0.09 -0.083 -0.0725 -0.2 0.324 0.34415785764623 0.709010843325707 0.2396 0.3227 3616400 ACon1_002127 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)C(=O)O)C(C)(C)C5CC[C@]43C)C2C1O)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 K10 compound treatment 7.115 7.14 4.43 -0.154 -0.143 -0.39 -0.2 -0.17984214235377 -0.370498671417289 2.1167 0.4742 3616402 ACon1_002128 CC1CC[C@@]2(CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CC[C@]43C)C2C1C)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 K11 compound treatment -0.231 -0.209 -0.49 -0.261 -0.25 -0.69 -0.257 -0.23684214235377 -0.487926233135515 -0.9634 -0.9862 3616404 ACon1_002129 CC(C)C1CCC(=C2CCC(=CC12)C(=O)O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 K12 compound treatment -0.143 -0.121 -0.29 -0.08 -0.0695 -0.19 -0.128 -0.10784214235377 -0.222169119773213 -0.4033 -0.986 3616405 ACon1_002130 C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(CO)[C@@H](CC[C@@H]4C3CC[C@]5(C)[C@H](CC[C@]45O)C6=CC(=O)OC6)C2)[C@H](O)[C@H](O)[C@@H]1O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 K13 compound treatment 0.35 0.372 0.87 -0.348 -0.337 -0.93 -0.067 -0.0468421423537703 -0.0965010274080934 -0.0863 -0.0675 3616407 ACon1_002131 C[C@@H]1[C@@H](C)c2ncccc2C(=O)OC[C@]3(C)O[C@@]45[C@H](OC(=O)C)[C@H]3[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@]5(COC(=O)C)[C@@H](OC(=O)c6ccccc6)[C@@H](O)[C@H](OC1=O)[C@]4(C)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 K14 compound treatment -0.069 -0.0473 -0.11 0.115 0.126 0.34 -0.139 -0.11884214235377 -0.244830579052169 -0.0065 -0.0148 3616409 ACon1_002132 CCN1C[C@]2(C)CC[C@H](O)[C@]3([C@@H]4C[C@H]5[C@H](O)[C@@H]4[C@](O)(C[C@@H]5OC)[C@]6(O)[C@@H](OC)C32)[C@H]16 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 K15 mock treatment -0.13 -0.108 -0.25 -0.043 -0.0325 -0.09 0.0 0.0201578576462297 0.0415278609273661 -0.1747 -0.6393 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 K16 mock treatment -0.217 -0.195 -0.46 -0.2 -0.189 -0.52 0.212 0.23215785764623 0.4782759852127 -0.2897 -0.3436 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 K17 compound treatment -0.037 -0.0153 -0.04 -0.227 -0.216 -0.59 -0.152 -0.13184214235377 -0.271612303654572 -0.521 -0.7957 3616411 ACon1_002133 CC(CO)C(=O)O[C@H]1CC(C)(C=C)C([C@H]2OC(=O)C(=C)[C@@H]21)C(=C)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 K18 compound treatment -0.1 -0.0783 -0.18 -0.208 -0.197 -0.54 -0.061 -0.0408421423537703 -0.0841402314377537 -0.4682 -0.8085 3616413 ACon1_002134 OC[C@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)c4ccc(O)c(O)c4)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 K19 compound treatment -0.147 -0.125 -0.29 0.0 0.0105 0.03 0.061 0.0811578576462297 0.167195953292486 -0.057 -0.1675 3616414 ACon1_002135 CC(C)(O)/C=C/C1=CC(O)C(C)(O)CC1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 K20 compound treatment 0.0 0.0217 0.05 0.304 0.315 0.86 0.128 0.14815785764623 0.305224841627945 0.7046 0.7676 3557979 ACon1_002136 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C3C1CC(O)C3=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 K21 compound treatment 0.111 0.133 0.31 -0.08 -0.0695 -0.19 -0.057 -0.0368421423537703 -0.0758997007908606 0.0262 0.07 1116462 ACon1_002137 Nc1c(O)cccc1C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 K22 compound treatment 0.0 0.0217 0.05 0.125 0.136 0.37 -0.089 -0.0688421423537703 -0.141823945966005 0.1626 0.4046 3559068 ACon1_002138 COc1cc(cc(OC)c1OC)C2OC(C(C)C2C)c3cc(OC)c(OC)c(OC)c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 K23 mock treatment -0.259 -0.237 -0.56 0.0 0.0105 0.03 -0.211 -0.19084214235377 -0.393160130696245 -0.5326 -0.7793 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 K24 mock treatment 0.032 0.0537 0.13 -0.08 -0.0695 -0.19 -0.205 -0.18484214235377 -0.380799334725905 -0.2572 -0.5789 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 L01 compound treatment -0.061 -0.0393 -0.09 0.103 0.114 0.31 0.0 0.0201578576462297 0.0415278609273661 0.1507 0.4592 3615597 ACon1_002139 COC1OC(=O)C(CCC2(C)C(C)CCC3(C)C2CC(O)C(O)C43CO4)C1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 L02 compound treatment -0.296 -0.274 -0.65 -0.5 -0.489 -1.34 -0.219 -0.19884214235377 -0.409641191990031 -1.3856 -0.8957 3557877 ACon1_002140 OC[C@H]1O[C@@H](OC(CCc2ccc(O)cc2)CC(=O)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 L03 compound treatment -0.308 -0.286 -0.67 -0.346 -0.335 -0.92 -0.034 -0.0138421423537703 -0.0285166495712253 -0.9375 -0.821 3616416 ACon1_002141 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]3[C@@H](C)[C@@H](O)[C@@H](OC(=O)/C=C/c4ccc(O)c(O)c4)[C@@H]31 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 L04 compound treatment -0.24 -0.218 -0.51 -0.344 -0.333 -0.92 -0.231 -0.21084214235377 -0.43436278393071 -1.0763 -0.9469 1091317 ACon1_002142 CC(C)CC(=O)CC1(C)CCC(O1)c2ccoc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 L05 compound treatment -0.296 -0.274 -0.65 0.2 0.211 0.58 -0.074 -0.0538421423537703 -0.110921956040156 -0.1026 -0.1175 3616418 ACon1_002143 C[C@@H]1O[C@@H](O[C@@H]2[C@@H]3O[C@]3(CO)[C@@H]4[C@H]2C=CO[C@H]4O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](OC(=O)/C=C/c6ccc(O)cc6)[C@H](OC(=O)C)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 L06 compound treatment -0.333 -0.311 -0.73 0.0 0.0105 0.03 -0.189 -0.16884214235377 -0.347837212138333 -0.607 -0.7481 3552811 ACon1_002144 C[C@@H]1OC(CC[C@@H]1O)O[C@@]23C(=O)C[C@](C)(O)C[C@@]3(O)C=CC4=C2C(=O)c5ccc([C@H]6C[C@@H](O[C@H]7CC[C@H](O[C@H]8C[C@@H](O)[C@H](O)[C@@H](C)O8)[C@H](C)O7)[C@H](O)[C@@H](C)O6)c(O)c5C4=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 L07 mock treatment -0.179 -0.157 -0.37 0.0 0.0105 0.03 0.0 0.0201578576462297 0.0415278609273661 -0.173 -0.4631 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 L08 mock treatment 0.077 0.0987 0.23 0.038 0.0485 0.13 0.0 0.0201578576462297 0.0415278609273661 0.235 0.8675 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 L09 compound treatment -0.48 -0.458 -1.08 -0.031 -0.0205 -0.06 -0.172 -0.15184214235377 -0.312814956889037 -0.8356 -0.7433 3558762 ACon1_002145 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]3[C@@](C)(O)[C@H](C[C@@]31O)OC(=O)/C=C/c4ccc(O)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 L10 compound treatment -0.28 -0.258 -0.61 0.0 0.0105 0.03 -0.094 -0.0738421423537703 -0.152124609274622 -0.422 -0.6728 3558525 ACon1_002146 COC(=O)CCCCCCCCC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 L11 compound treatment -0.344 -0.322 -0.76 -0.269 -0.258 -0.71 -0.459 -0.43884214235377 -0.904073030803617 -1.3698 -0.9946 3558176 ACon1_002147 COc1cc(O)c2C(=O)[C@H](OC(=O)C)[C@H](Oc2c1)c3ccc(O)c(O)c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 L12 compound treatment -0.281 -0.259 -0.61 0.194 0.205 0.56 0.056 0.0761578576462297 0.156895289983869 0.0628 0.0744 3554563 ACon1_002148 COC(=O)[C@]12C(=O)C(C)C(=O)[C@]2(C)C(=C[C@@H]3[C@]1(C)CC[C@@H]4C(C)(C)[C@H](CC[C@]43CO)OC(=O)C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 L13 compound treatment 0.229 0.251 0.59 -0.138 -0.127 -0.35 -0.25 -0.22984214235377 -0.473505304503453 -0.1351 -0.1622 3559438 ACon1_002149 CC(C)CC(=O)OC1C(Oc2ccc3ccc(=O)oc3c12)C(C)(C)OC(=O)CC(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 L14 compound treatment -0.143 -0.121 -0.29 -0.143 -0.132 -0.36 0.209 0.22915785764623 0.47209558722753 -0.1024 -0.1549 3559513 ACon1_002150 C[C@]1(C[C@]23CCC4[C@](C)(CO)CCC[C@@]4(C)C3CC1)C=C2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 L15 mock treatment -0.37 -0.348 -0.82 -0.115 -0.104 -0.29 -0.033 -0.0128421423537703 -0.026456516909502 -0.6541 -0.753 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 L16 mock treatment -0.038 -0.0163 -0.04 0.125 0.136 0.37 0.115 0.13515785764623 0.278443117025543 0.3536 0.7578 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 L17 compound treatment 0.24 0.262 0.62 0.5 0.511 1.4 -0.034 -0.0138421423537703 -0.0285166495712253 1.1488 0.7498 3173755 ACon1_002151 C[C@@]12CC(=O)C3C(CCC4=CC(=O)CC[C@]34C)C2CC[C@]1(O)C(=O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 L18 compound treatment -0.28 -0.258 -0.61 -0.318 -0.307 -0.84 -0.286 -0.26584214235377 -0.54767008032549 -1.1548 -0.982 3553165 ACon1_002152 CC#CC#C/C=C\1/OC2(OC=CC2OC(=O)C=C(C)C)C=C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 L19 compound treatment -0.667 -0.645 -1.52 -0.652 -0.641 -1.76 -0.71 -0.68984214235377 -1.42116632889616 -2.7146 -0.9958 3616420 ACon1_002153 COc1cc(O)c(O)c(OC)c1C(=O)/C=C/c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 L20 compound treatment 0.0 0.0217 0.05 0.167 0.178 0.49 0.033 0.0531578576462297 0.109512238764234 0.3743 0.7448 3557450 ACon1_002154 C[C@@]12CCC3[C@@H](CCC4=CC(=O)CC[C@]34C)C2CC[C@@H]1C(=O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 L21 compound treatment 0.042 0.0637 0.15 -0.219 -0.208 -0.57 -0.235 -0.21484214235377 -0.442603314577603 -0.4998 -0.6761 1023016 ACon1_002155 COc1ccc2ccc(=O)oc2c1CC=C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 L22 compound treatment 0.2 0.222 0.52 0.04 0.0505 0.14 0.0 0.0201578576462297 0.0415278609273661 0.4052 0.7487 3557458 ACon1_002156 C[C@@]12CCC3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)C2CC[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 L23 mock treatment -0.152 -0.13 -0.31 -0.103 -0.0925 -0.25 -0.105 -0.0848421423537703 -0.174786068553578 -0.4246 -0.9764 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 L24 mock treatment -0.032 -0.0103 -0.02 0.467 0.478 1.31 -0.079 -0.0588421423537703 -0.121222619348773 0.6735 0.511 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 M01 compound treatment -0.373 -0.351 -0.83 0.103 0.114 0.31 -0.094 -0.0738421423537703 -0.152124609274622 -0.3849 -0.4294 3555864 ACon1_002157 OC(=O)CCCCCCCC(=C)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 M02 compound treatment -0.296 -0.274 -0.65 -0.043 -0.0325 -0.09 -0.04 -0.0198421423537703 -0.0408774455415649 -0.4477 -0.6858 3616422 ACon1_002158 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](OC6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 M03 compound treatment 0.0 0.0217 0.05 -0.192 -0.181 -0.5 -0.276 -0.25584214235377 -0.527068753708258 -0.5628 -0.7737 3557282 ACon1_002159 C[C@@H]1O[C@@H](Oc2ccc(cc2)c3coc4cc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)ccc4c3=O)[C@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 M04 compound treatment 0.0 0.0217 0.05 0.1 0.111 0.3 0.0 0.0201578576462297 0.0415278609273661 0.2288 0.7361 3553312 ACon1_002160 CC(=O)NC1CCCN(O)C(=O)/C=C(\C)/CCOC(=O)C(CCCN(O)C(=O)/C=C(\C)/CCOC(=O)C(CCCN(O)C(=O)/C=C(\C)/CCOC1=O)NC(=O)C)NC(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 M05 compound treatment 0.231 0.253 0.59 -0.167 -0.156 -0.43 0.103 0.12315785764623 0.253721525084863 0.2414 0.3111 3553564 ACon1_002161 CC(C)c1cc2C(O)[C@H]3OC(=O)[C@@]4(CCCC(C)(C)C34)c2c(O)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 M06 compound treatment -0.12 -0.0983 -0.23 0.048 0.0585 0.16 0.161 0.18115785764623 0.373209219464813 0.1748 0.3737 3616424 ACon1_002162 COc1ccc(cc1)c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc3o2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 M07 compound treatment -0.087 -0.0653 -0.15 -0.05 -0.0395 -0.11 -0.296 -0.27584214235377 -0.568271406942723 -0.4794 -0.8009 3616426 ACon1_002163 CC1CC(=O)C2C(O)(C1)CC(O)C34OC4c5c(O)cccc5C(=O)C23O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 M08 compound treatment -0.524 -0.502 -1.18 -0.348 -0.337 -0.93 -0.593 -0.57284214235377 -1.18013080747454 -1.899 -0.9941 3616427 ACon1_002164 CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1C(O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 M09 mock treatment -0.043 -0.0213 -0.05 0.0 0.0105 0.03 -0.033 -0.0128421423537703 -0.026456516909502 -0.0275 -0.4321 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 M10 mock treatment -0.091 -0.0693 -0.16 0.0 0.0105 0.03 -0.276 -0.25584214235377 -0.527068753708258 -0.3818 -0.691 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 M11 compound treatment -0.04 -0.0183 -0.04 -0.348 -0.337 -0.93 -0.294 -0.27384214235377 -0.564151141619277 -0.886 -0.8156 3616429 ACon1_002165 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]3[C@@H](C)[C@@H](O)[C@@H](OC(=O)/C=C/c4ccc(O)cc4)[C@@H]31 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 M12 compound treatment -0.074 -0.0523 -0.12 0.238 0.249 0.68 0.147 0.16715785764623 0.344367362200687 0.522 0.6738 3616431 ACon1_002166 COc1c(O)cc2oc(cc(=O)c2c1O)c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 M13 mock treatment -0.063 -0.0413 -0.1 0.0 0.0105 0.03 -0.032 -0.0118421423537703 -0.0243963842477787 -0.0535 -0.5127 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 M14 mock treatment -0.115 -0.0933 -0.22 -0.217 -0.206 -0.57 0.083 0.10315785764623 0.212518871850398 -0.3316 -0.5146 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 M15 compound treatment -0.417 -0.395 -0.93 -0.196 -0.185 -0.51 -0.387 -0.36684214235377 -0.755743479159541 -1.2675 -0.9733 3616433 ACon1_002167 CC1OC(OC2C(O)C(O)C(OC3CCC4(C)C(CCC5(C)C4CC=C6C7CC(C)(C)C(O)CC7(C(O)CC65C)C(=O)O)C3(C)C)OC2CO)C(O)C(OC8OCC(O)C(O)C8O)C1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 M16 compound treatment 0.429 0.451 1.06 0.15 0.161 0.44 -0.133 -0.11284214235377 -0.232469783081829 0.7325 0.6253 3616434 ACon1_002168 CC(C)[C@H](NC(=O)[C@H](C)N(C)C)C(=O)N1CC[C@@H]2Oc3ccc(/C=C\NC(=O)[C@H](Cc4ccccc4)NC(=O)C21)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 M17 compound treatment 0.192 0.214 0.5 -0.19 -0.179 -0.49 -0.176 -0.15584214235377 -0.32105548753593 -0.1799 -0.2324 3616436 ACon1_002169 CC1(CO)CC(=O)CC2(C)C1CCC3=C2COC3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 M18 compound treatment 0.057 0.0787 0.19 -0.1 -0.0895 -0.25 -0.214 -0.19384214235377 -0.399340528681415 -0.2656 -0.527 3554069 ACon1_002170 CC1CCC2C(C)(C)C(=O)CC[C@]2(C)C31Cc4c(O3)c5CN(C(CCC(=O)O)C(=O)O)C(=O)c5cc4O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 M19 compound treatment 0.0 0.0217 0.05 0.0 0.0105 0.03 0.125 0.14515785764623 0.299044443642775 0.2188 0.718 3616437 ACon1_002171 CCCc1c(O)c2C(=O)c3c(O)cccc3C(=O)c2cc1C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 M20 compound treatment -0.222 -0.2 -0.47 -0.143 -0.132 -0.36 -0.185 -0.16484214235377 -0.33959668149144 -0.6783 -0.9895 3555795 ACon1_002172 O=C1NC2CCc3nc4ccccc4c(=O)n3C2=Nc5ccccc15 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 M21 compound treatment -0.625 -0.603 -1.42 -0.571 -0.56 -1.54 -0.581 -0.56084214235377 -1.15540921553386 -2.3756 -0.9932 3616438 ACon1_002173 O[C@H]1[C@H](O)[C@@H](COC(=O)c2ccc(O)cc2)O[C@@H](Oc3ccc(O)cc3)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 M22 compound treatment 0.087 0.109 0.26 0.19 0.201 0.55 0.172 0.19215785764623 0.395870678743769 0.6943 0.9576 3554747 ACon1_002174 COC1=CC(=O)CC(C)C21Oc3cc(OC)cc(OC)c3C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 M23 compound treatment -0.25 -0.228 -0.54 -0.217 -0.206 -0.57 -0.229 -0.20884214235377 -0.430242518607264 -0.8861 -0.9935 3554983 ACon1_002175 COc1cc(O)c2C(=O)O[C@@]3(C)C[C@H](O)[C@@H](O)C=C3c2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 M24 compound treatment 0.613 0.635 1.49 -1.048 -1.04 -2.85 -1.371 -1.35084214235377 -2.78291401829524 -2.3906 -0.5619 3616440 ACon1_002176 Oc1ccc(CCCCC(=O)CCc2ccc(O)c(O)c2)cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 N01 compound treatment 0.089 0.111 0.26 -0.033 -0.0225 -0.06 -0.148 -0.12784214235377 -0.263371773007679 -0.0374 -0.0996 3616441 ACon1_002177 COc1ccc(/C=C/C(=O)O[C@H]2[C@H](C)O[C@@H](O[C@@H]3C=C(CO)[C@@H]4[C@H]3C=CO[C@H]4O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@@H]2O)cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 N02 compound treatment -0.111 -0.0893 -0.21 -0.269 -0.258 -0.71 0.0 0.0201578576462297 0.0415278609273661 -0.5074 -0.684 3557494 ACon1_002178 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(oc4cc(O)cc(O)c4c3=O)c5ccc(O)cc5)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 N03 compound treatment -0.292 -0.27 -0.64 -0.174 -0.163 -0.45 -0.323 -0.30284214235377 -0.623894988809252 -0.9867 -0.989 3616443 ACon1_002179 C[C@@H]1[C@H]2[C@@H](CC1=O)C(=C)C[C@H](OC(=O)C(=C)CO)[C@@H]3[C@@H]2OC(=O)C3=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 N04 compound treatment 0.208 0.23 0.54 0.174 0.185 0.51 0.389 0.40915785764623 0.84291946633772 1.0913 0.9724 3553392 ACon1_002180 CC(=O)OCC#Cc1ccc(s1)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 N05 compound treatment -0.08 -0.0583 -0.14 0.0 0.0105 0.03 -0.103 -0.0828421423537703 -0.170665803230131 -0.1611 -0.729 3616445 ACon1_002181 C[C@@H]1CCOC(=O)/C=C/C=C\C(=O)O[C@@H]2C[C@H]3O[C@@H]4C=C(CC[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@@]53CO5)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 N06 compound treatment -0.048 -0.0263 -0.06 -0.087 -0.0765 -0.21 0.154 0.17415785764623 0.35878829083275 0.0501 0.1191 3559417 ACon1_002182 COC(=O)[C@@]1(C)CCC[C@]2(C)[C@@H](CCC3=CC(=O)OC3)C(=CC[C@@H]12)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 N07 compound treatment 0.048 0.0697 0.16 0.15 0.161 0.44 -0.071 -0.0508421423537703 -0.104741558054986 0.2888 0.5991 3616447 ACon1_002183 CNc1ccccc1C(=O)OC2OC(C)C(O)C(O)C2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 N08 compound treatment -0.095 -0.0733 -0.17 -0.095 -0.0845 -0.23 -0.03 -0.0098421423537703 -0.0202761189243322 -0.2453 -0.8462 3559635 ACon1_002184 CC(=CC(O)C/C(=C\CCC(C)(O)C=C)/C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 N09 mock treatment 0.0 0.0217 0.05 -0.04 -0.0295 -0.08 -0.065 -0.0448421423537703 -0.0923807620846468 -0.0707 -0.5314 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 N10 mock treatment 0.091 0.113 0.27 0.143 0.154 0.42 -0.13 -0.10984214235377 -0.22628938509666 0.2659 0.486 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 N11 compound treatment -0.091 -0.0693 -0.16 0.0 0.0105 0.03 -0.19 -0.16984214235377 -0.349897344800056 -0.2795 -0.7219 3616448 ACon1_002185 CCC[C@@H](O)[C@H](O)[C@@H]1CC(=CC(=O)O1)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 N12 compound treatment -0.13 -0.108 -0.25 -0.2 -0.189 -0.52 -0.327 -0.30684214235377 -0.632135519456145 -0.8127 -0.9476 3558517 ACon1_002186 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)C2C1)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 N13 mock treatment 0.193 0.215 0.5 -0.2 -0.189 -0.52 -0.229 -0.20884214235377 -0.430242518607264 -0.2574 -0.3053 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 N14 mock treatment -0.214 -0.192 -0.45 -0.103 -0.0925 -0.25 -0.323 -0.30284214235377 -0.623894988809252 -0.7681 -0.9465 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 N15 compound treatment -0.16 -0.138 -0.33 0.091 0.102 0.28 -0.129 -0.10884214235377 -0.224229252434936 -0.1563 -0.323 3557442 ACon1_002187 CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 N16 compound treatment -0.12 -0.0983 -0.23 0.0 0.0105 0.03 -0.097 -0.0768421423537703 -0.158305007259792 -0.2082 -0.7389 3552715 ACon1_002188 C[C@@H]1CCC2[C@@H](C)C(=O)OC3O[C@@]4(C)CCC1[C@@]23OO4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 N17 compound treatment 0.042 0.0637 0.15 0.227 0.238 0.65 0.385 0.40515785764623 0.834678935690827 0.9452 0.8833 3557445 ACon1_002189 CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 N18 compound treatment 0.045 0.0667 0.16 0.2 0.211 0.58 0.0 0.0201578576462297 0.0415278609273661 0.4485 0.7465 3559502 ACon1_002190 COC(=O)[C@]1(C)CCC[C@@]2(C)C3CC[C@@H]4C[C@]3(CC4=C)CCC12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 N19 compound treatment -0.045 -0.0233 -0.05 -0.3 -0.289 -0.8 -0.097 -0.0768421423537703 -0.158305007259792 -0.5823 -0.7164 3559390 ACon1_002191 Oc1ccc2C(=O)C(C(Oc2c1)c3ccc(O)c(O)c3)C4C(Oc5cc(O)ccc5C4=O)c6ccc(O)c(O)c6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 N20 compound treatment -0.136 -0.114 -0.27 -0.2 -0.189 -0.52 0.031 0.0511578576462297 0.105391973440788 -0.395 -0.6635 3559784 ACon1_002192 O=C1/C(=C/2\Nc3ccccc3C2=O)/Nc4ccccc14 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 N21 compound treatment -0.174 -0.152 -0.36 0.13 0.141 0.39 -0.075 -0.0548421423537703 -0.11298208870188 -0.0492 -0.0913 1090111 ACon1_002193 CC(=C)C1Cc2cc(ccc2O1)C(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 N22 compound treatment 0.091 0.113 0.27 0.043 0.0535 0.15 -0.341 -0.32084214235377 -0.660977376720271 -0.1437 -0.1976 3557455 ACon1_002194 C[C@@]12CCC3[C@@H](CCC4=CC(=O)C=C[C@]34C)C2CCC1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 N23 compound treatment -0.045 -0.0233 -0.05 0.0 0.0105 0.03 -0.022 -0.0018421423537703 -0.00379505763054598 -0.0172 -0.276 3553947 ACon1_002195 CC1=CCC[C@]2(C)CC[C@H](C[C@@H]12)C(=C)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 N24 compound treatment 0.04 0.0617 0.15 -0.1 -0.0895 -0.25 -0.368 -0.34784214235377 -0.716600958586799 -0.4719 -0.6118 1737132 ACon1_002196 COc1cc-2c(CC3N(C)CCc4cc(O)c(OC)c2c34)cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 O01 compound treatment 0.314 0.336 0.79 0.292 0.303 0.83 -0.071 -0.0508421423537703 -0.104741558054986 0.8754 0.7603 3554295 ACon1_002197 CCCCCCCC1OC(=O)CCC(O)/C=C/C(O)C1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 O02 compound treatment -0.621 -0.599 -1.41 0.115 0.126 0.34 -0.286 -0.26584214235377 -0.54767008032549 -0.9311 -0.6001 3616449 ACon1_002198 CC1C(O)C=C2[C@@H](CC[C@@]3(O)[C@](C)([C@H](O)CC[C@]23C)C(=O)O)[C@H]1C=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 O03 compound treatment -0.417 -0.395 -0.93 -0.435 -0.424 -1.17 -0.617 -0.59684214235377 -1.22957399135589 -1.9202 -0.9933 3558022 ACon1_002199 C/C/1=C\[C@H](O)C2[C@H](OC(=O)C2=C)/C=C(\CO)/CCC1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 O04 compound treatment 0.087 0.109 0.26 0.083 0.0935 0.26 -0.176 -0.15584214235377 -0.32105548753593 0.1106 0.2284 3616451 ACon1_002200 CC(=O)N(O)CCCCCNC(=O)CC(O)(CC(=O)NCCCCCN(O)C(=O)C)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 O05 compound treatment -0.5 -0.478 -1.13 -0.609 -0.598 -1.64 -0.556 -0.53584214235377 -1.10390589899077 -2.2364 -0.9818 3616452 ACon1_002201 CCC/C=C/C(=O)OC1C(O)C2(C(O)OC34CCC5C6(C)CCC(OC7OC(C(O)C(OC8OC(CO)C(O)C(O)C8OC9OC(C)C(O)C(O)C9OC%10OCC(O)C(O)C%10O)C7OC%11OC(CO)C(O)C(O)C%11O)C(=O)O)C(C)(C)C6CCC5(C)C4(C)CC2OC(=O)C)C3CC1(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 O06 compound treatment 0.16 0.182 0.43 0.045 0.0555 0.15 -0.059 -0.0388421423537703 -0.0800199661143071 0.2886 0.6264 3616299 ACon1_002202 COC(=O)Cc1c(oc2cc(C)cc(O)c2c1=O)C(=CC(=O)O)Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 O07 compound treatment -0.065 -0.0433 -0.1 -0.125 -0.114 -0.31 -0.03 -0.0098421423537703 -0.0202761189243322 -0.2522 -0.7613 3616454 ACon1_002203 C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(C5CC[C@]43C)C(=O)O)[C@@H]2[C@]1(C)O)C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 O08 compound treatment -0.185 -0.163 -0.38 0.0 0.0105 0.03 0.118 0.13815785764623 0.284623515010712 -0.0408 -0.0852 3616455 ACon1_002204 OC[C@H]1O[C@@H](Oc2c(O)cccc2COC(=O)C3(O)C4C=CC(C5C4C=CC(=O)C5(O)C(=O)OCc6cccc(O)c6O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C3=O)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 O09 compound treatment 0.067 0.0887 0.21 -0.423 -0.412 -1.13 -0.158 -0.13784214235377 -0.283973099624911 -0.6979 -0.588 3616458 ACon1_002205 COc1cc(O)c(C(=O)c2c(O)cc(C)cc2O)c(c1)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 O10 compound treatment -0.059 -0.0373 -0.09 -0.087 -0.0765 -0.21 0.0 0.0201578576462297 0.0415278609273661 -0.148 -0.6396 1063449 ACon1_002206 COc1c(C)c(OCC=C(C)C)cc(CO)c1CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 O11 mock treatment -0.214 -0.192 -0.45 -0.125 -0.114 -0.31 -0.2 -0.17984214235377 -0.370498671417289 -0.6567 -0.989 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 O12 mock treatment 0.0 0.0217 0.05 0.364 0.375 1.03 -0.132 -0.11184214235377 -0.230409650420106 0.4906 0.4646 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 O13 compound treatment -0.244 -0.222 -0.52 0.217 0.228 0.63 -0.136 -0.11584214235377 -0.238650181066999 -0.0788 -0.0928 3616460 ACon1_002207 C[C@H](CO)C1=C(O)C(=O)[C@@]2(C)C/C=C(\C)/CC/C=C(\C)/CC[C@H](O)\C(=C\C[C@H]12)\C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 O14 compound treatment -0.567 -0.545 -1.28 -0.292 -0.281 -0.77 -0.333 -0.31284214235377 -0.644496315426484 -1.5593 -0.9562 3616463 ACon1_002208 OC[C@H]1O[C@@H](OC2OC=C3C(CC4N(CCc5c4[nH]c6ccccc56)C3=O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 O15 compound treatment 0.0 0.0217 0.05 0.273 0.284 0.78 -0.186 -0.16584214235377 -0.341656814153163 0.282 0.3309 3616464 ACon1_002209 CC1OC(OC2C(O)C(O)C(OC3CCC4(C)C(CCC5(C)C4CC=C6C7CC(C)(C)C8CC7(C(O)CC65C)C(=O)O8)C3(C)C)OC2CO)C(O)C(OC9OCC(O)C(O)C9O)C1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 O16 compound treatment -0.042 -0.0203 -0.05 -0.042 -0.0315 -0.09 -0.333 -0.31284214235377 -0.644496315426484 -0.4496 -0.6896 3616465 ACon1_002210 COC1OC2C(c3ccc4OCOc4c13)[N+](C)([O-])CCc5cc6OCOc6cc25 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 O17 compound treatment -0.583 -0.561 -1.32 -0.5 -0.489 -1.34 -0.303 -0.28284214235377 -0.582692335574786 -1.8753 -0.9506 3616466 ACon1_002211 CCC(C)C(O)(CC(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)C(=O)OCc3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 O18 compound treatment -0.217 -0.195 -0.46 -0.304 -0.293 -0.81 -0.059 -0.0388421423537703 -0.0800199661143071 -0.7771 -0.8342 3616469 ACon1_002212 O[C@@H]1C[C@](O)(C[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H]1OC(=O)/C=C/c3ccc(O)c(O)c3)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 O19 compound treatment -0.207 -0.185 -0.44 0.13 0.141 0.39 -0.059 -0.0388421423537703 -0.0800199661143071 -0.075 -0.1275 3616471 ACon1_002213 CC(C)CC1NC(=O)C2(O)C1C(C)C(=CC2/C=C(\C)/CCC(O)C(O)/C=C/C(=O)O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 O20 compound treatment 0.069 0.0907 0.21 0.0 0.0105 0.03 -0.176 -0.15584214235377 -0.32105548753593 -0.0455 -0.1177 3554660 ACon1_002214 COC(=O)C1(Cc2ccc(O)c(CC3OC3(C)C)c2)OC(=O)C(=C1c4ccc(O)cc4)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 O21 compound treatment 0.037 0.0587 0.14 -0.28 -0.269 -0.74 -0.062 -0.0418421423537703 -0.086200364099477 -0.3976 -0.5245 3616474 ACon1_002215 C[C@H](CC/C=C(\C)/C(=O)OC1OC(CO)C(O)C(O)C1O)[C@H]2CC(OC3OCC(O)C(O)C3O)[C@@]4(C)C5CC[C@@H]6[C@]7(C[C@@]57CC(O)[C@]24C)CC[C@H](O[C@@H]8OC(CO)C(O)C(O)C8OC9OC(CO)C(O)C(O)C9O)C6(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 O22 compound treatment -0.25 -0.228 -0.54 -0.08 -0.0695 -0.19 0.176 0.19615785764623 0.404111209390662 -0.187 -0.2676 3558516 ACon1_002216 COC(=O)C(C(O)c1ccc(O)c(OC)c1)C(CO)Cc2ccc(O)c(OC)c2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 O23 compound treatment 0.074 0.0957 0.23 0.0 0.0105 0.03 -0.057 -0.0368421423537703 -0.0758997007908606 0.1028 0.4298 3616477 ACon1_002217 COC1(C)C(O)C(=O)C(=C(Oc2cc(C)c(C(=O)NCCc3ccc(O)c(O)c3)c(O)c2C)C1O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 O24 compound treatment -0.375 -0.353 -0.83 0.04 0.0505 0.14 -0.054 -0.0338421423537703 -0.0697193028056908 -0.44 -0.5203 3616478 ACon1_002218 CC1CCC2(C)C(CC(O)C(O)C32CO3)C1(C)CCC4=CC(=O)OC4O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 P01 compound treatment 0.0 0.0217 0.05 -0.097 -0.0865 -0.24 -0.054 -0.0338421423537703 -0.0697193028056908 -0.148 -0.5855 3616479 ACon1_002219 COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]3[C@@H]1[C@@H](C[C@]3(C)O)OC(=O)CCc4ccc(O)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 P02 compound treatment 0.0 0.0217 0.05 0.103 0.114 0.31 -0.364 -0.34384214235377 -0.708360427939906 -0.1994 -0.2571 3559761 ACon1_002220 CS(=O)(=O)CCC/C(=N\OS(=O)(=O)O)/S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 P03 compound treatment -0.259 -0.237 -0.56 -0.259 -0.248 -0.68 -0.586 -0.56584214235377 -1.16570987884247 -1.3895 -0.9506 3616481 ACon1_002221 COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]3[C@@H](C)[C@@H](OC(=O)/C=C/c4ccc(O)c(O)c4)[C@@H](O)[C@@H]31 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 P04 compound treatment 0.28 0.302 0.71 0.0 0.0105 0.03 0.423 0.44315785764623 0.912963976836311 0.9535 0.8244 3559446 ACon1_002222 COc1cc2OC(C)(C)C=Cc2cc1C(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 P05 compound treatment -0.125 -0.103 -0.24 -0.24 -0.229 -0.63 -0.107 -0.0868421423537703 -0.178906333877024 -0.6077 -0.8693 3558885 ACon1_002223 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C=C)[C@@H]1C[C@@H]3N[C@@H](Cc4c3[nH]c5ccccc45)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 P06 compound treatment -0.043 -0.0213 -0.05 -0.227 -0.216 -0.59 -0.065 -0.0448421423537703 -0.0923807620846468 -0.4257 -0.7048 3558178 ACon1_002224 CC1(O)CCCC2(C)CCC(CC12)C(=C)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 P07 compound treatment -0.111 -0.0893 -0.21 -0.045 -0.0345 -0.09 0.241 0.26115785764623 0.538019832402675 0.1346 0.23 3558887 ACon1_002225 C[C@@H]1CC[C@@]2(CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2[C@H]1C)C(=O)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 P08 compound treatment -0.148 -0.126 -0.3 -0.04 -0.0295 -0.08 -0.054 -0.0338421423537703 -0.0697193028056908 -0.2586 -0.8187 3559717 ACon1_002226 CC1(C)CC(=O)c2ccc(O)cc2O1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 P09 compound treatment -0.154 -0.132 -0.31 -0.097 -0.0865 -0.24 -0.314 -0.29384214235377 -0.605353794853742 -0.6664 -0.9243 3559894 ACon1_002227 CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CCC4[C@@]5(C)CCC(=O)C(C)(C)C5C(O)C[C@]43C)C12)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 P10 compound treatment -0.028 -0.00635 -0.01 -0.037 -0.0265 -0.07 0.0 0.0201578576462297 0.0415278609273661 -0.0266 -0.3129 3557753 ACon1_002228 CC(O)/C=C/C1(O)C(=CC(=O)CC1(C)C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 P11 mock treatment -0.071 -0.0493 -0.12 0.0 0.0105 0.03 -0.333 -0.31284214235377 -0.644496315426484 -0.4224 -0.6444 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 P12 mock treatment 0.182 0.204 0.48 -0.034 -0.0235 -0.06 -0.071 -0.0508421423537703 -0.104741558054986 0.1789 0.3617 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 P13 compound treatment -0.375 -0.353 -0.83 0.188 0.199 0.55 -0.086 -0.0658421423537703 -0.135643547980836 -0.2433 -0.2424 3552932 ACon1_002229 C[C@H](CCCC(C)(C(=O)O)C(=O)O)C1CCC2C3[C@H](O)CC4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@]12C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 P14 compound treatment -0.154 -0.132 -0.31 -0.364 -0.353 -0.97 -0.235 -0.21484214235377 -0.442603314577603 -0.996 -0.8959 3553129 ACon1_002230 C[C@H]1CC[C@@H]2[C@@H](OC(=O)C2=C)[C@@]3(C)[C@H]1C=CC3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 P15 compound treatment -0.148 -0.126 -0.3 -0.179 -0.168 -0.46 -0.034 -0.0138421423537703 -0.0285166495712253 -0.4553 -0.8266 346 ACon1_002231 CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]4[C@@]5(CO[C@@H]5C[C@H](O)[C@@]4(C)C1=O)OC(=O)C)C2(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 P16 compound treatment -0.269 -0.247 -0.58 -0.036 -0.0255 -0.07 -0.033 -0.0128421423537703 -0.026456516909502 -0.3916 -0.6675 3552697 ACon1_002232 C[C@@H]1CC[C@@H]2[C@@H]1[C@H]3[C@@H](CCC2(O)CO)C3(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 P17 compound treatment -0.125 -0.103 -0.24 -0.304 -0.293 -0.81 -0.071 -0.0508421423537703 -0.104741558054986 -0.6664 -0.7852 3557610 ACon1_002233 O[C@H]1[C@H](O)[C@@H](OC(=O)c2ccc(O)cc2)[C@H](Oc3ccc(O)cc3)O[C@@H]1COC(=O)CC(=O)c4ccc(O)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 P18 compound treatment 0.217 0.239 0.56 -0.227 -0.216 -0.59 -0.065 -0.0448421423537703 -0.0923807620846468 -0.0726 -0.0882 3559496 ACon1_002234 COC(=O)C[C@H](C)CC[C@H]1[C@](C)(O)CCC2C(C)(C)CCC[C@]12C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 P19 compound treatment -0.087 -0.0653 -0.15 0.0 0.0105 0.03 0.036 0.0561578576462297 0.115692636749404 -0.0052 -0.0269 3554682 ACon1_002235 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]3[C@@H](C)[C@H](C[C@@H]31)OC(=O)C4=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]6[C@@H](C)[C@H](C[C@@H]64)OC(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 P20 compound treatment 0.036 0.0577 0.14 0.0 0.0105 0.03 -0.065 -0.0448421423537703 -0.0923807620846468 0.0417 0.2502 3557448 ACon1_002236 C[C@@]12CCC3[C@@H](CCc4cc(O)ccc34)C2CC[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 P21 compound treatment -0.107 -0.0853 -0.2 0.111 0.122 0.33 -0.083 -0.0628421423537703 -0.129463149995666 0.0022 0.0053 3559463 ACon1_002237 C/C(=C\CCC(C)(O)C=C)/CCC(O)C(C)(C)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 P22 compound treatment 0.083 0.105 0.25 0.148 0.159 0.44 -0.059 -0.0388421423537703 -0.0800199661143071 0.3475 0.6857 3557457 ACon1_002238 C[C@@]12CCC3C(CC=C4C[C@@H](O)CC[C@]34C)C2CC[C@@H]1C(=O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 P23 compound treatment -0.207 -0.185 -0.44 -0.185 -0.174 -0.48 0.083 0.10315785764623 0.212518871850398 -0.4058 -0.595 3559434 ACon1_002239 CCCCCCCCCCCC=C=CCCCC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2296 P24 compound treatment -0.167 -0.145 -0.34 0.033 0.0435 0.12 -0.154 -0.13384214235377 -0.275732568978018 -0.2875 -0.6316 3559647 ACon1_002240 COc1ccc2C(=O)/C(=C/c3ccccc3)/Oc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 A01 compound treatment -0.051 -0.0293 -0.07 -0.042 -0.0315 -0.09 0.0 0.0201578576462297 0.0415278609273661 -0.0658 -0.5567 3552712 ACon1_002241 C[C@@H]1CCC/C=C/[C@H]2C[C@@H](O)C[C@@H]2[C@@H](O)/C=C/C(=O)O1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 A02 compound treatment -0.038 -0.0163 -0.04 -0.043 -0.0325 -0.09 -0.08 -0.0598421423537703 -0.123282752010496 -0.1449 -0.9231 3559403 ACon1_002242 O=CNCCc1c[nH]c2ccccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 A03 compound treatment -0.083 -0.0613 -0.14 0.0 0.0105 0.03 -0.241 -0.22084214235377 -0.454964110547943 -0.3293 -0.6886 1060832 ACon1_002243 OCC(Cc1ccccc1)NC(=O)c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 A04 compound treatment -0.036 -0.0143 -0.03 -0.15 -0.139 -0.38 -0.071 -0.0508421423537703 -0.104741558054986 -0.3012 -0.7555 3555658 ACon1_002244 O=C(N[C@H](COC(=O)[C@H](Cc1ccccc1)NC(=O)c2ccccc2)Cc3ccccc3)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 A05 compound treatment -0.038 -0.0163 -0.04 0.019 0.0295 0.08 6.438 6.45815785764623 3.81448260620401 2.227 0.5837 3554875 ACon1_002245 COc1cc(ccc1O)[C@H]2[C@H]3COC4(O)[C@H]3C(=CC2C4=O)[C@H]5Oc6cc(O)cc(O)c6C(=O)[C@@H]5O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 A06 compound treatment 0.136 0.158 0.37 -0.273 -0.262 -0.72 -0.115 -0.0948421423537703 -0.195387395170811 -0.315 -0.3777 1032994 ACon1_002246 O=C1CC(Oc2ccccc12)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 A07 compound treatment 0.0 0.0217 0.05 0.1 0.111 0.3 0.13 0.15015785764623 0.309345106951392 0.3834 0.8783 3559373 ACon1_002247 C/C=C(\C)/C(=O)O[C@@H]1[C@H](OC(=O)C)[C@@H](C)[C@](C)(CC(=O)c2ccoc2)C3CCC=C(C)[C@]13C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 A08 compound treatment -0.28 -0.258 -0.61 0.1 0.111 0.3 -0.16 -0.13984214235377 -0.288093364948358 -0.3418 -0.4632 3557592 ACon1_002248 CC1(C)CCCC2(C)C(CCC(=C)C(O)CO)C(C)(O)CCC12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 A09 compound treatment -0.609 -0.587 -1.38 -0.476 -0.465 -1.28 -0.483 -0.46284214235377 -0.953516214684975 -2.0866 -0.9887 3559707 ACon1_002249 COc1ccc2C=C(COc2c1)c3cc(O)c(O)cc3OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 A10 compound treatment 0.125 0.147 0.34 0.19 0.201 0.55 -0.032 -0.0118421423537703 -0.0243963842477787 0.5032 0.7735 3559278 ACon1_002250 CC1=CC(=O)C[C@]2(C)CC[C@H](CC12)C(=C)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 A11 compound treatment 0.043 0.0647 0.15 0.0 0.0105 0.03 0.0 0.0201578576462297 0.0415278609273661 0.1285 0.8017 3559492 ACon1_002251 C[C@@H]1CCC2C(=CC(=O)CC2(C)C)[C@@]1(C)CC/C(=C/CO)/C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 A12 compound treatment -0.069 -0.0473 -0.11 -0.2 -0.189 -0.52 -0.529 -0.50884214235377 -1.04828231712425 -0.9701 -0.8251 3616487 ACon1_002252 CC1OC(=O)CC2C(=CC3CC(C)(C)CC321)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 A13 mock treatment -0.232 -0.21 -0.49 0.75 0.761 2.09 0.138 0.15815785764623 0.325826168245178 1.109 0.5105 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 A14 mock treatment -0.154 -0.132 -0.31 -0.13 -0.119 -0.33 0.0 0.0201578576462297 0.0415278609273661 -0.3453 -0.76 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 A15 compound treatment 0.04 0.0617 0.15 -0.143 -0.132 -0.36 0.028 0.0481578576462297 0.0992115754556177 -0.0691 -0.171 3616488 ACon1_002253 CON1c2ccccc2[C@]3(C=C(OC)C(=O)N4/C(=C/c5cnc[nH]5)/C(=O)N[C@@]143)C(C)(C)C=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 A16 compound treatment -0.333 -0.311 -0.73 -0.15 -0.139 -0.38 0.31 0.33015785764623 0.680168986061581 -0.2514 -0.2349 1637425 ACon1_002254 Cc1cc(O)c(Cc2c(O)cc(C)oc2=O)c(=O)o1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 A17 compound treatment -0.077 -0.0553 -0.13 -0.111 -0.1 -0.28 -0.143 -0.12284214235377 -0.253071109699062 -0.3806 -0.9601 3558320 ACon1_002255 COc1cc(/C=C/C(=O)NCCCCNC(=O)C)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 A18 compound treatment 0.143 0.165 0.39 0.0 0.0105 0.03 -0.04 -0.0198421423537703 -0.0408774455415649 0.2168 0.555 3553473 ACon1_002256 CC(C)(O)C1=CCC2(COC3C2)C1CCC3(O)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 A19 compound treatment -0.045 -0.0233 -0.05 -0.048 -0.0375 -0.1 0.04 0.0601578576462297 0.123933167396297 -0.0196 -0.115 3558714 ACon1_002257 COc1cc(O)c2c(=O)c(O[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(oc2c1)c5ccc(O)cc5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 A20 compound treatment 0.08 0.102 0.24 0.091 0.102 0.28 -0.036 -0.0158421423537703 -0.0326369148946718 0.2803 0.7598 3616491 ACon1_002258 COc1cc(oc(=O)c1C)/C(=C/C(=C\C(=O)O)/C)/C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 A21 compound treatment -1.84 -1.82 -4.28 -1.545 -1.53 -4.22 -1.75 -1.72984214235377 -3.56370429708836 -6.9614 -0.9968 3559881 ACon1_002259 CC(=CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c3C(=O)C[C@H](Oc13)c4ccc(O)cc4)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 A22 compound treatment -0.048 -0.0263 -0.06 -0.095 -0.0845 -0.23 0.0 0.0201578576462297 0.0415278609273661 -0.1458 -0.5981 3616494 ACon1_002260 C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5C=C[C@@]78OC[C@@]9(CCC(C)(C)C[C@H]98)[C@@H](O)C[C@]76C)[C@]4(C)CO)[C@@H]3O[C@@H]%10O[C@@H](C)[C@H](O)[C@@H](O)[C@H]%10O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 A23 compound treatment 0.043 0.0647 0.15 -0.05 -0.0395 -0.11 0.161 0.18115785764623 0.373209219464813 0.2407 0.5767 3552806 ACon1_002261 C[C@@H]1O[C@@H](OCC2OC(O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC[C@@H]6C7[C@@](C)(O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@@H](CC=C(C)C)O[C@@]7(O)[C@H](O)[C@]65C)C3(C)C)C(O)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 A24 compound treatment -0.138 -0.116 -0.27 -0.1 -0.0895 -0.25 -0.294 -0.27384214235377 -0.564151141619277 -0.6256 -0.929 1062887 ACon1_002262 CC1C(=O)c2cc3OCOc3cc2CCN(C)Cc4c5OCOc5ccc14 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 B01 compound treatment -0.364 -0.342 -0.81 -0.192 -0.181 -0.5 -0.069 -0.0488421423537703 -0.10062129273154 -0.8109 -0.8513 1047225 ACon1_002263 COC1C(O)CC2CN3CCc4c([nH]c5cc(OC)ccc45)C3CC2C1C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 B02 mock treatment -0.429 -0.407 -0.96 -0.154 -0.143 -0.39 -0.343 -0.32284214235377 -0.665097642043717 -1.1648 -0.946 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 B03 compound treatment -0.125 -0.103 -0.24 0.043 0.0535 0.15 -0.114 -0.0938421423537703 -0.193327262509087 -0.167 -0.486 3559335 ACon1_002264 COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)/C(=C\C)/C1CC(=O)OCC(CO)C3CC(OC(=O)CC4\C(=C\C)\C(OC5OC(CO)C(O)C(O)C5O)OC=C4C(=O)OC)C(C)C3COC(=O)CC6\C(=C\C)\C(OC7OC(CO)C(O)C(O)C7O)OC=C6C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 B04 mock treatment 0.0 0.0217 0.05 -0.208 -0.197 -0.54 -0.375 -0.35484214235377 -0.731021887218862 -0.7059 -0.7742 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 B05 compound treatment 0.12 0.142 0.33 0.048 0.0585 0.16 -0.143 -0.12284214235377 -0.253071109699062 0.1392 0.3104 3616499 ACon1_002265 CO[C@@H]1[C@H](Oc2c(CC=C(C)C)c(O)c(CC=C(C)C)c(O)c2C1=O)c3ccc(O)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 B06 mock treatment -0.045 -0.0233 -0.05 0.045 0.0555 0.15 -0.2 -0.17984214235377 -0.370498671417289 -0.1575 -0.3894 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 B07 compound treatment -0.227 -0.205 -0.48 0.143 0.154 0.42 -0.185 -0.16484214235377 -0.33959668149144 -0.2314 -0.3188 3616501 ACon1_002266 O[C@H]1[C@@H](C[C@@](O)(C[C@H]1OC(=O)/C=C/c2ccc(O)cc2)C(=O)O)OC(=O)/C=C/c3ccc(O)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 B08 mock treatment 0.0 0.0217 0.05 0.091 0.102 0.28 0.138 0.15815785764623 0.325826168245178 0.3786 0.8765 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 B09 compound treatment -0.043 -0.0213 -0.05 0.13 0.141 0.39 -0.132 -0.11184214235377 -0.230409650420106 0.0609 0.1347 3616503 ACon1_002267 COC(=O)[C@]12O[C@@H]2[C@@H](C[C@H]3[C@]4(C)C[C@H](OC(=O)[C@H]4CC[C@]31C)c5ccoc5)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 B10 mock treatment -0.091 -0.0693 -0.16 -0.091 -0.0805 -0.22 0.0 0.0201578576462297 0.0415278609273661 -0.1978 -0.712 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 B11 compound treatment 0.091 0.113 0.27 0.048 0.0585 0.16 0.132 0.15215785764623 0.313465372274838 0.4269 0.9682 3616506 ACon1_002268 OC1C(O)C2C(C(C1C=C2/C=C/C(=O)O)c3ccc(O)c(O)c3)C(=O)OC(Cc4ccc(O)c(O)c4)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 B12 mock treatment 0.125 0.147 0.34 0.0 0.0105 0.03 -0.083 -0.0628421423537703 -0.129463149995666 0.1412 0.3819 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 B13 mock treatment -0.204 -0.182 -0.43 -0.08 -0.0695 -0.19 0.0 0.0201578576462297 0.0415278609273661 -0.3339 -0.7084 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 B14 mock treatment -0.897 -0.875 -2.06 -0.208 -0.197 -0.54 -0.351 -0.33084214235377 -0.681578703337503 -1.8956 -0.8478 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 B15 compound treatment 0.125 0.147 0.34 0.043 0.0535 0.15 -0.067 -0.0468421423537703 -0.0965010274080934 0.2284 0.5898 3558465 ACon1_002269 CC1OC(OC2C(O)C(O)C(CO)OC2Oc3c(oc4cc(OC5OC(C)C(O)C(O)C5O)cc(O)c4c3=O)c6ccc(O)cc6)C(O)C(O)C1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 B16 mock treatment 0.167 0.189 0.44 -0.045 -0.0345 -0.09 -0.484 -0.46384214235377 -0.955576347346699 -0.3501 -0.331 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 B17 compound treatment 0.038 0.0597 0.14 0.286 0.297 0.81 0.308 0.32815785764623 0.676048720738135 0.9418 0.8818 3555288 ACon1_002270 COc1ccc2CC3[C@@H]4C=C[C@H](O)[C@@H]5Oc1c2C54CCN3C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 B18 mock treatment -0.125 -0.103 -0.24 0.19 0.201 0.55 0.24 0.26015785764623 0.535959699740952 0.4872 0.6043 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 B19 compound treatment -0.043 -0.0213 -0.05 0.1 0.111 0.3 0.154 0.17415785764623 0.35878829083275 0.3535 0.7478 3559140 ACon1_002271 C/C=C(/C)\C(=O)O[C@H]1CC(C)(C)C[C@H]2C3=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]6O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)C(=O)O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)[C@@H](O)[C@@H](O)[C@@]12CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 B20 mock treatment 0.0 0.0217 0.05 -0.043 -0.0325 -0.09 0.0 0.0201578576462297 0.0415278609273661 0.0019 0.0171 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 B21 compound treatment 0.0 0.0217 0.05 0.0 0.0105 0.03 -0.033 -0.0128421423537703 -0.026456516909502 0.0309 0.48 3559603 ACon1_002272 CC1(C)CCCC2C3(C)CCC(C)(CC3CCC21O)C(O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 B22 mock treatment -0.227 -0.205 -0.48 -0.045 -0.0345 -0.09 -0.159 -0.13884214235377 -0.286033232286635 -0.4987 -0.8759 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 B23 compound treatment -0.136 -0.114 -0.27 -0.136 -0.125 -0.34 -0.027 -0.0068421423537703 -0.0140957209391624 -0.3625 -0.8285 3558670 ACon1_002273 Oc1ccc2c(cc3NC(=O)c4cc5OCOc5c2c34)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 B24 mock treatment 0.0 0.0217 0.05 0.042 0.0525 0.14 0.02 0.0401578576462297 0.0827305141618315 0.1605 0.9225 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 C01 compound treatment -1.174 -1.15 -2.71 -0.333 -0.322 -0.89 -0.186 -0.16584214235377 -0.341656814153163 -2.2739 -0.7917 3557715 ACon1_002274 OC[C@H]1O[C@@H](O[C@H](CCCCc2ccc(O)c(O)c2)CCc3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 C02 compound treatment 0.241 0.263 0.62 0.0 0.0105 0.03 0.0 0.0201578576462297 0.0415278609273661 0.3974 0.6411 3559945 ACon1_002275 OC[C@H]1O[C@@H](OC(C#N)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 C03 compound treatment -1.36 -1.34 -3.15 -1.304 -1.29 -3.55 -1.0 -0.97984214235377 -2.01860480079591 -5.0351 -0.9759 3558659 ACon1_002276 CC(C)(O)c1ccc2c(CCC3C(C)(CCCC32C)C(=O)O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 C04 compound treatment -0.417 -0.395 -0.93 -0.208 -0.197 -0.54 -0.222 -0.20184214235377 -0.415821589975201 -1.0903 -0.9446 3553732 ACon1_002277 CC(NC(=O)/C=C/C(=O)O)C(=O)NC(C(C)c1c[nH]c2ccccc12)C(=O)NC(Cc3c[nH]c4ccccc34)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 C05 compound treatment -0.222 -0.2 -0.47 -0.2 -0.189 -0.52 -0.118 -0.0978421423537703 -0.20156779315598 -0.689 -0.9431 3553321 ACon1_002278 CC(=O)O[C@@H]/1C\C=C(/C)\C[C@@H](OC(=O)/C(=C/CO)/CO)C2[C@H](OC(=O)C2=C)/C=C1/C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 C06 compound treatment -0.269 -0.247 -0.58 -0.095 -0.0845 -0.23 -0.119 -0.0988421423537703 -0.203627925817704 -0.5875 -0.8919 3616509 ACon1_002279 CC1=C[C@H](O)[C@H]2C(C)(C)CCC[C@]2(C)[C@@]1(O)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 C07 compound treatment 0.103 0.125 0.29 -0.187 -0.176 -0.48 -0.1 -0.0798421423537703 -0.164485405244961 -0.2056 -0.3484 3554995 ACon1_002280 COc1cc(O)cc2cc3OC(C)(O)CC(=O)c3c(O)c12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 C08 compound treatment -0.862 -0.84 -1.98 -0.565 -0.554 -1.52 -0.514 -0.49384214235377 -1.0173803271984 -2.6083 -0.9678 3554703 ACon1_002281 COC(=O)c1cc(O)cc(O)c1C(=O)c2c(O)cc(C)cc2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 C09 compound treatment -0.033 -0.0113 -0.03 -0.154 -0.143 -0.39 -0.029 -0.0088421423537703 -0.0182159862626089 -0.2535 -0.641 3559543 ACon1_002282 C[C@]12C[C@H]3OC(=O)C(=C)[C@H]3CC2C(=C)CC[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 C10 compound treatment -0.049 -0.0273 -0.06 -0.083 -0.0725 -0.2 0.118 0.13815785764623 0.284623515010712 0.0122 0.0347 2107842 ACon1_002283 C[C@H]1C[C@@]2(O)[C@H]([C@H]1OC(=O)c3ccccc3)[C@@H](OC(=O)COC(=O)C)[C@]4(C[C@@H]5[C@H](CC(C)(C)C5=O)[C@](C)(C4OC(=O)C)[C@H]2OC(=O)C)OC(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 C11 mock treatment -0.038 -0.0163 -0.04 0.0 0.0105 0.03 -0.147 -0.12684214235377 -0.261311640345955 -0.1563 -0.5884 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 C12 mock treatment -0.171 -0.149 -0.35 -0.154 -0.143 -0.39 -0.053 -0.0328421423537703 -0.0676591701439675 -0.4695 -0.8819 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 C13 compound treatment -0.154 -0.132 -0.31 0.042 0.0525 0.14 0.0 0.0201578576462297 0.0415278609273661 -0.0724 -0.2095 3554771 ACon1_002284 COc1c(O)ccc2C([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c4cc(C)cc(O)c4C(=O)c12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 C14 compound treatment -0.111 -0.0893 -0.21 0.154 0.165 0.45 0.414 0.43415785764623 0.894422782880802 0.6561 0.6407 3616510 ACon1_002285 CC1CC(=O)C2=C(O1)OC3(C)CCC4(O)C(C)(C)C=CC(=O)C4(C)C3C2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 C15 mock treatment -0.24 -0.218 -0.51 -0.583 -0.572 -1.57 -0.618 -0.59784214235377 -1.23163412401762 -1.9158 -0.9288 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 C16 mock treatment -0.593 -0.571 -1.34 -0.391 -0.38 -1.05 -0.645 -0.62484214235377 -1.28725770588415 -2.1228 -0.9945 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 C17 compound treatment -0.125 -0.103 -0.24 0.038 0.0485 0.13 -0.303 -0.28284214235377 -0.582692335574786 -0.3998 -0.6195 3558911 ACon1_002286 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5[C@H](O)C[C@]43C)[C@@H]2C1)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 C18 compound treatment -0.042 -0.0203 -0.05 0.409 0.42 1.15 -0.195 -0.17484214235377 -0.360198008108672 0.43 0.3557 3559669 ACon1_002287 COC(=O)C1(C)CCCC(=C)C1CC/C(=C/CCC2=CC(=O)OC2)/C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 C19 compound treatment 0.308 0.33 0.78 -0.043 -0.0325 -0.09 0.057 0.0771578576462297 0.158955422645593 0.488 0.6126 3555826 ACon1_002288 OC(=O)C1OC(=O)C(CCCCCCCCC=C)C1(O)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 C20 compound treatment -0.269 -0.247 -0.58 -0.174 -0.163 -0.45 -0.212 -0.19184214235377 -0.395220263357968 -0.8234 -0.9867 3616511 ACon1_002289 COc1ccc(/C=C/C(=O)O[C@H]2[C@H](C)O[C@@H](O[C@@H]3C=C(CO)[C@@H]4[C@H]3C=CO[C@H]4O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@@H]2O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 C21 compound treatment -0.633 -0.611 -1.44 -0.333 -0.322 -0.89 -0.545 -0.52484214235377 -1.08124443971182 -1.9661 -0.9803 3616514 ACon1_002290 O[C@H]1[C@@H](C[C@@](O)(C[C@H]1OC(=O)/C=C/c2ccc(O)c(O)c2)C(=O)O)OC(=O)/C=C/c3ccc(O)c(O)c3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 C22 compound treatment -0.024 -0.00235 -0.01 -0.042 -0.0315 -0.09 0.281 0.30115785764623 0.620425138871606 0.3051 0.4871 3616517 ACon1_002291 COC(=O)CC1(C/C=C(\C)/CCC=C(C)C)CC(=O)CCC1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 C23 compound treatment -0.037 -0.0153 -0.04 -0.067 -0.0565 -0.16 0.03 0.0501578576462297 0.103331840779064 -0.0507 -0.2673 3555607 ACon1_002292 O[C@@H]1Cc2c(O)cc3O[C@]4(Oc5cc(O)cc(O)c5[C@H]([C@H]4O)c3c2O[C@@H]1c6ccc(O)cc6)c7ccc(O)cc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 C24 compound treatment -0.227 -0.205 -0.48 0.0 0.0105 0.03 -0.057 -0.0368421423537703 -0.0758997007908606 -0.306 -0.6247 3069520 ACon1_002293 COc1ccc2CC3N(CCc4cc(OC)c(O)cc34)Cc2c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 D01 compound treatment -0.2 -0.178 -0.42 -0.152 -0.141 -0.39 0.333 0.35315785764623 0.727552037281216 -0.0466 -0.0503 3616522 ACon1_002294 C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3C=C[C@@]56OC[C@@]7(CCC(C)(C)C[C@H]76)[C@@H](O)C[C@]54C)[C@]2(C)CO)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O[C@@H]9O[C@H](CO)[C@@H](O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)[C@H](O)[C@H]9O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 D02 mock treatment 0.033 0.0547 0.13 -0.414 -0.403 -1.11 0.258 0.27815785764623 0.573042087651971 -0.235 -0.1873 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 D03 compound treatment 0.107 0.129 0.3 -0.179 -0.168 -0.46 0.034 0.0541578576462297 0.111572371425957 -0.0281 -0.0498 3616525 ACon1_002295 OC[C@H]1O[C@@H](Oc2ccc3[C@@H]4Oc5cc6OCOc6cc5[C@@H]4COc3c2)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 D04 mock treatment -0.148 -0.126 -0.3 -0.074 -0.0635 -0.17 0.037 0.0571578576462297 0.117752769411127 -0.2043 -0.561 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 D05 compound treatment -0.12 -0.0983 -0.23 -0.04 -0.0295 -0.08 0.214 0.23415785764623 0.482396250536147 0.0982 0.1815 3616527 ACon1_002296 COC(=O)C1=C[C@@H](C[C@H]2[C@]3(C)C[C@H](OC(=O)[C@H]3CC[C@]21C)c4ccoc4)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 D06 mock treatment 0.042 0.0637 0.15 0.043 0.0535 0.15 0.033 0.0531578576462297 0.109512238764234 0.2346 0.9909 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 D07 compound treatment 0.087 0.109 0.26 -0.087 -0.0765 -0.21 0.0 0.0201578576462297 0.0415278609273661 0.0503 0.1507 3616529 ACon1_002297 CC1OC(OC2C(O)COC(OC3C(O)C(C)OC(OC4C(OC(=O)C56CCC(C)(C)CC6C7=CCC8C9(C)CC(O)C(OC%10OC(C)C(O)C(OC%11OCC(O)C(OC%12OCC(OC%13OCC(O)(CO)C%13O)C(O)C%12O)C%11O)C%10O)C(C)(CO)C9CCC8(C)C7(C)CC5O)OC(C)C(O)C4OC%14OCC(O)C(O)C%14O)C3O)C2O)C(O)C(O)C1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 D08 mock treatment -0.071 -0.0493 -0.12 -0.148 -0.137 -0.38 0.0 0.0201578576462297 0.0415278609273661 -0.2611 -0.6572 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 D09 compound treatment 0.154 0.176 0.41 -0.036 -0.0255 -0.07 0.143 0.16315785764623 0.336126831553794 0.3923 0.7301 3616530 ACon1_002298 CC(C)(O)CCc1cc2[C@@H]3COc4cc(O)ccc4[C@@H]3Oc2cc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 D10 mock treatment 0.37 0.392 0.92 -0.038 -0.0275 -0.08 -0.027 -0.0068421423537703 -0.0140957209391624 0.4802 0.5194 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 D11 mock treatment -0.032 -0.0103 -0.02 0.0 0.0105 0.03 0.0 0.0201578576462297 0.0415278609273661 0.0267 0.4744 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 D12 mock treatment -0.086 -0.0643 -0.15 -0.065 -0.0545 -0.15 -0.189 -0.16884214235377 -0.347837212138333 -0.3746 -0.9186 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 D13 compound treatment -0.161 -0.139 -0.33 0.061 0.0715 0.2 -0.139 -0.11884214235377 -0.244830579052169 -0.2171 -0.4783 3616533 ACon1_002299 CC1(CO)C(OC2OCC(O)C(O)C2OC3OC(CO)C(O)C(O)C3O)C(O)CC4(C)C1CCC5(C)C4CC=C6C7CC(=C)CCC7(CCC65C)C(=O)OC8OC(CO)C(O)C(O)C8O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 D14 mock treatment -0.28 -0.258 -0.61 -0.2 -0.189 -0.52 -0.062 -0.0418421423537703 -0.086200364099477 -0.7012 -0.8712 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 D15 mock treatment -0.111 -0.0893 -0.21 -0.148 -0.137 -0.38 -0.143 -0.12284214235377 -0.253071109699062 -0.4855 -0.9694 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 D16 mock treatment 0.24 0.262 0.62 -0.214 -0.203 -0.56 -0.069 -0.0488421423537703 -0.10062129273154 -0.0255 -0.0304 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 D17 compound treatment -0.37 -0.348 -0.82 -0.08 -0.0695 -0.19 -0.032 -0.0118421423537703 -0.0243963842477787 -0.5974 -0.7097 3559611 ACon1_002300 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]3[C@H](O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O[C@H]5CC[C@@]6(C)C(CC[C@]7(C)C6CC[C@@]89OC[C@@]%10(CCC(C)(C)CC%109)[C@H](O)C[C@]87C)C5(C)C)O[C@@H]3C(=O)O)[C@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 D18 mock treatment -0.231 -0.209 -0.49 -0.292 -0.281 -0.77 0.214 0.23415785764623 0.482396250536147 -0.4523 -0.4366 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 D19 compound treatment -0.045 -0.0233 -0.05 -0.174 -0.163 -0.45 -0.074 -0.0538421423537703 -0.110921956040156 -0.3551 -0.7621 3559413 ACon1_002301 COC(=O)[C@H]1CC[C@H](OC(=O)C)[C@]2(C)CC[C@@H](C(C)C)[C@@H](OC(=O)/C=C/c3ccccc3)C12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 D20 mock treatment 0.172 0.194 0.46 0.034 0.0445 0.12 0.0 0.0201578576462297 0.0415278609273661 0.3577 0.7553 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 D21 compound treatment 0.2 0.222 0.52 0.0 0.0105 0.03 0.0 0.0201578576462297 0.0415278609273661 0.3418 0.6523 3559708 ACon1_002302 CC(OC(=O)/C=C(/C)\COC(=O)C)c1ccc(O)c(c1)C(=O)C=C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 D22 mock treatment -0.433 -0.411 -0.97 -0.08 -0.0695 -0.19 -0.263 -0.24284214235377 -0.500287029105855 -0.9577 -0.866 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 D23 compound treatment -0.133 -0.111 -0.26 0.037 0.0475 0.13 -0.062 -0.0418421423537703 -0.086200364099477 -0.1256 -0.4115 3558805 ACon1_002303 CC1[C@@H]2CCC3(C)OC43C(O)C=C(C)C4[C@H]2OC1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 D24 mock treatment 0.091 0.113 0.27 0.03 0.0405 0.11 -0.216 -0.19584214235377 -0.403460794004861 -0.0156 -0.0315 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 E01 mock treatment 0.23 0.252 0.59 0.115 0.126 0.34 0.12 0.14015785764623 0.288743780334159 0.7077 0.9518 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 E02 mock treatment -0.027 -0.00535 -0.01 -0.111 -0.1 -0.28 -0.16 -0.13984214235377 -0.288093364948358 -0.333 -0.8341 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 E03 compound treatment -0.28 -0.258 -0.61 0.583 0.594 1.63 -0.107 -0.0868421423537703 -0.178906333877024 0.4874 0.2786 3616539 ACon1_002304 COc1cccc2C(=O)c3c(C(=O)c12)c(O)cc4CC(C)(O)CC(=O)c43 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 E04 compound treatment -0.115 -0.0933 -0.22 -0.045 -0.0345 -0.09 0.13 0.15015785764623 0.309345106951392 -0.0028 -0.0073 3616542 ACon1_002305 CC(O)/C=C/C1(O)C(C)CC(O)CC1(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 E05 compound treatment 0.08 0.102 0.24 0.304 0.315 0.86 0.13 0.15015785764623 0.309345106951392 0.8157 0.8598 1054502 ACon1_002306 COc1cc2n(C)c3ccccc3c(=O)c2c(OC)c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 E06 compound treatment 0.045 0.0667 0.16 0.105 0.116 0.32 -0.107 -0.0868421423537703 -0.178906333877024 0.1705 0.4299 3616546 ACon1_002307 CC1OC(OCC2(C)CCC3(CCC4(C)C(CCC5C6(C)CCC(O)C(C)(COC7OC(CO)C(O)C(O)C7O)C6CCC54C)C3=C2)C(=O)O)C(O)C(O)C1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 E07 compound treatment 0.217 0.239 0.56 0.1 0.111 0.3 -0.437 -0.41684214235377 -0.858750112245705 0.0037 0.0035 3616548 ACon1_002308 CC(O)CC1CCC(O)C(C)C(=O)OC(CC(C)O)CCC(O)C(C)C(=O)O1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 E08 compound treatment -0.08 -0.0583 -0.14 -0.304 -0.293 -0.81 -0.25 -0.22984214235377 -0.473505304503453 -0.8182 -0.8657 3559871 ACon1_002309 C/C=C\1/CN2C3Cc4c([nH]c5ccc(O)cc45)C2(O)CC1C3CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 E09 mock treatment -0.731 -0.709 -1.67 -0.909 -0.898 -2.47 -0.161 -0.14084214235377 -0.290153497610081 -2.5563 -0.8538 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 E10 mock treatment -0.043 -0.0213 -0.05 -0.095 -0.0845 -0.23 -0.278 -0.25784214235377 -0.531189019031704 -0.4697 -0.8072 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 E11 compound treatment -0.208 -0.186 -0.44 -0.208 -0.197 -0.54 0.647 0.66715785764623 1.37443369306232 0.2272 0.1474 3559551 ACon1_002310 C[C@H]1C[C@H]2OC(=O)C(=C2CC/C(=C/CC1=O)/C)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 E12 compound treatment 0.095 0.117 0.27 -0.045 -0.0345 -0.09 0.219 0.23915785764623 0.492696913844763 0.3882 0.6789 3616552 ACon1_002311 CC1CCC2C(=CC3(O)CC(C)(C)CC123)C(=O)OC4OC(C)C(O)C(O)C4O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 E13 compound treatment 0.385 0.407 0.96 0.038 0.0485 0.13 0.0 0.0201578576462297 0.0415278609273661 0.6533 0.6757 3420076 ACon1_002312 CC1CC(C)C(=O)C(C1)C(O)CC2CC(=O)NC(=O)C2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 E14 compound treatment 0.079 0.101 0.24 1.833 1.84 3.63 0.586 0.60615785764623 1.2487656006972 2.9549 0.7678 3559755 ACon1_002313 CC1(CCCC(C)(C)C2C3CCC21)C3CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 E15 compound treatment -0.083 -0.0613 -0.14 -0.043 -0.0325 -0.09 -0.052 -0.0318421423537703 -0.0655990374822442 -0.1727 -0.9494 3554678 ACon1_002314 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\C)/[C@@H]1CC(=O)OC[C@H]3O[C@@H](OCCc4ccc(O)cc4)[C@H](O)[C@@H](O)[C@@H]3OC(=O)C[C@H]5\C(=C\C)\[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)OC=C5C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 E16 compound treatment 0.082 0.104 0.24 -0.286 -0.275 -0.76 -0.115 -0.0948421423537703 -0.195387395170811 -0.409 -0.4995 3559326 ACon1_002315 CC(=CCC/C(=C/CC(O)/C(=C/Cc1cc(ccc1O)C(=O)O)/C)/C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 E17 mock treatment -0.071 -0.0493 -0.12 -0.1 -0.0895 -0.25 -0.077 -0.0568421423537703 -0.117102354025326 -0.2765 -0.9343 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 E18 mock treatment -0.182 -0.16 -0.38 -0.25 -0.239 -0.66 0.56 0.58015785764623 1.1952021514924 0.0924 0.0653 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 E19 compound treatment -0.381 -0.359 -0.85 -0.333 -0.322 -0.89 -0.63 -0.60984214235377 -1.2563557159583 -1.725 -0.9832 3553717 ACon1_002316 CC(CCCCC(O)C(CO)C(=O)OC(CCCCC(C)C/C(=C/C(=C/C(=O)O)/C)/C)C(CO)C(=O)O)C/C(=C/C(=C/C(=O)O)/C)/C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 E20 compound treatment -0.091 -0.0693 -0.16 -0.217 -0.206 -0.57 -0.345 -0.32484214235377 -0.669217907367164 -0.8081 -0.9056 3616556 ACon1_002317 O=C(NCCCCNCCCNC(=O)/C=C/c1ccccc1)/C=C/c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 E21 compound treatment -0.087 -0.0653 -0.15 0.091 0.102 0.28 0.176 0.19615785764623 0.404111209390662 0.3057 0.594 3554770 ACon1_002318 COc1c(O)cc2C(Oc3cc4C(O)C(C)OC(=O)c4c(O)c3OC)C(C)OC(=O)c2c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 E22 compound treatment 0.273 0.295 0.69 0.048 0.0585 0.16 -0.061 -0.0408421423537703 -0.0841402314377537 0.4445 0.6203 3616560 ACon1_002319 O[C@@H]1[C@@H](COC(=O)/C=C/C2(O)C=CC(=O)C=C2)O[C@@H](Oc3ccc(O)cc3)[C@H](O)[C@H]1OC(=O)/C=C/C4(O)C=CC(=O)C=C4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 E23 compound treatment 0.045 0.0667 0.16 0.136 0.147 0.4 0.2 0.22015785764623 0.453554393272021 0.5849 0.9336 1088382 ACon1_002320 CCC(C)C1NC(=O)C2CCCN2C(=O)C(CC(C)C)OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 E24 compound treatment -0.364 -0.342 -0.81 -0.25 -0.239 -0.66 -0.781 -0.76084214235377 -1.56743574787851 -1.7498 -0.9302 3616565 ACon1_002321 OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(oc4cc(O)cc(O)c4c3=O)c5ccc(O)cc5)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 F01 mock treatment 0.045 0.0667 0.16 0.043 0.0535 0.15 -0.187 -0.16684214235377 -0.343716946814886 -0.023 -0.0567 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 F02 mock treatment 0.069 0.0907 0.21 -0.217 -0.206 -0.57 0.125 0.14515785764623 0.299044443642775 -0.0317 -0.047 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 F03 compound treatment -0.077 -0.0553 -0.13 0.13 0.141 0.39 0.111 0.13115785764623 0.27020258637865 0.3038 0.6213 3212153 ACon1_002322 OC[C@H]1O[C@@H](OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 F04 mock treatment -0.037 -0.0153 -0.04 0.048 0.0585 0.16 -0.074 -0.0538421423537703 -0.110921956040156 0.008 0.0402 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 F05 compound treatment -0.04 -0.0183 -0.04 -0.045 -0.0345 -0.09 -0.121 -0.10084214235377 -0.20774819114115 -0.1995 -0.8587 3616570 ACon1_002323 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]3[C@@H]4CN5CCc6c([nH]c7ccccc67)[C@]5(C[C@@H]31)O4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 F06 mock treatment 0.0 0.0217 0.05 0.043 0.0535 0.15 -0.344 -0.32384214235377 -0.66715777470544 -0.2708 -0.3953 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 F07 compound treatment 0.087 0.109 0.26 -0.043 -0.0325 -0.09 -0.214 -0.19384214235377 -0.399340528681415 -0.1345 -0.2787 3616572 ACon1_002324 C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](COC3OCC(O)C(O)C3O)O[C@@H](Oc4cc(O)c5C(=O)CC(Oc5c4)c6ccc(O)cc6)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 F08 mock treatment -0.174 -0.152 -0.36 0.091 0.102 0.28 -0.103 -0.0828421423537703 -0.170665803230131 -0.1444 -0.2975 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 F09 mock treatment -0.185 -0.163 -0.38 -0.043 -0.0325 -0.09 -0.175 -0.15484214235377 -0.318995354874207 -0.4575 -0.9018 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 F10 mock treatment 0.25 0.272 0.64 0.1 0.111 0.3 0.281 0.30115785764623 0.620425138871606 0.9025 0.9591 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 F11 compound treatment 0.571 0.593 1.39 0.263 0.274 0.75 0.161 0.18115785764623 0.373209219464813 1.4544 0.8937 3616576 ACon1_002325 CC(=CCc1cc2C(=O)C(O)C(Oc2c3C(O)C(O)C(C)(C)Oc13)c4ccc(O)cc4)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 F12 mock treatment -0.043 -0.0213 -0.05 0.0 0.0105 0.03 0.056 0.0761578576462297 0.156895289983869 0.0783 0.4682 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 F13 compound treatment -0.391 -0.369 -0.87 0.087 0.0975 0.27 -0.172 -0.15184214235377 -0.312814956889037 -0.5275 -0.5486 3616580 ACon1_002326 COc1cc(CC2COC(C2COC3OC(CO)C(O)C(O)C3O)c4ccc(O)c(OC)c4)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 F14 mock treatment -0.192 -0.17 -0.4 -0.136 -0.125 -0.34 0.08 0.10015785764623 0.206338473865228 -0.3113 -0.5485 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 F15 compound treatment -0.083 -0.0613 -0.14 -0.182 -0.171 -0.47 -0.429 -0.40884214235377 -0.842269050951919 -0.8416 -0.8625 2090754 ACon1_002327 COc1ccc(cc1O)C2CC(=O)c3c(O)cc(O)cc3O2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 F16 mock treatment 0.12 0.142 0.33 0.045 0.0555 0.15 -0.077 -0.0568421423537703 -0.117102354025326 0.2129 0.5533 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 F17 mock treatment -0.061 -0.0393 -0.09 -0.048 -0.0375 -0.1 0.125 0.14515785764623 0.299044443642775 0.0598 0.1815 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 F18 mock treatment -0.13 -0.108 -0.25 0.174 0.185 0.51 -0.2 -0.17984214235377 -0.370498671417289 -0.0683 -0.1008 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 F19 compound treatment -0.24 -0.218 -0.51 -0.273 -0.262 -0.72 -0.321 -0.30084214235377 -0.619774723485805 -1.0707 -0.9907 3559435 ACon1_002328 COc1c2occc2c(OCC(OC(=O)/C(=C\C)/C)C(C)(C)O)c3ccc(=O)oc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 F20 mock treatment -0.136 -0.114 -0.27 0.033 0.0435 0.12 0.0 0.0201578576462297 0.0415278609273661 -0.0622 -0.2094 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 F21 compound treatment -0.5 -0.478 -1.13 -0.2 -0.189 -0.52 -0.156 -0.13584214235377 -0.279852834301465 -1.1118 -0.8747 3558554 ACon1_002329 CC1(C)CC[C@@]2([C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O[C@H]7OC[C@](O)(CO)[C@H]7O)[C@H](O)[C@H]6O)C(=O)O)C(C)(C)C5CC[C@]43C)C2C1)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 F22 mock treatment 0.0 0.0217 0.05 -0.095 -0.0845 -0.23 0.032 0.0521578576462297 0.107452106102511 -0.0425 -0.1631 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 F23 compound treatment 0.0 0.0217 0.05 0.0 0.0105 0.03 -0.214 -0.19384214235377 -0.399340528681415 -0.1844 -0.4569 3616583 ACon1_002330 OC(=O)c1cc(O)c(O)c(O)c1Oc2cc3C(=O)OC[C@H]4O[C@@H](OC(=O)c5cc(O)c(O)c(O)c5)[C@H](OC(=O)c6cc(O)c(O)c(O)c6)[C@@H](OC(=O)c7cc(O)c(O)c(O)c7)[C@@H]4OC(=O)c8cc(O)c(O)c(O)c8-c3c(O)c2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 F24 mock treatment 0.167 0.189 0.44 0.632 0.643 1.77 -0.08 -0.0598421423537703 -0.123282752010496 1.2044 0.6601 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 G01 compound treatment -0.2 -0.178 -0.42 -0.043 -0.0325 -0.09 0.385 0.40515785764623 0.834678935690827 0.1882 0.2005 3557489 ACon1_002331 CC12CC3(CC2C1CC34)CC(O)C5C(C)(CO)CCCC45C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 G02 compound treatment -0.625 -0.603 -1.42 0.021 0.0315 0.09 -0.406 -0.38584214235377 -0.794885999732283 -1.2283 -0.754 3557405 ACon1_002332 CCCC(O)C(O)C1CC(=CC(=O)O1)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 G03 mock treatment -0.12 -0.0983 -0.23 -0.192 -0.181 -0.5 0.0 0.0201578576462297 0.0415278609273661 -0.3975 -0.7211 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 G04 mock treatment 0.071 0.0927 0.22 0.304 0.315 0.86 0.031 0.0511578576462297 0.105391973440788 0.6857 0.7639 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 G05 compound treatment -0.25 -0.228 -0.54 0.045 0.0555 0.15 0.138 0.15815785764623 0.325826168245178 -0.0339 -0.0524 3554767 ACon1_002333 COc1c(O)c2c(CCC3C(C)(C)CCC[C@@]32C(=O)O)cc1C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 G06 compound treatment 0.091 0.113 0.27 0.042 0.0525 0.14 -0.04 -0.0198421423537703 -0.0408774455415649 0.2128 0.6986 3616588 ACon1_002334 COC(=O)c1cc(C)cc(O)c1C(=O)c2c(O)cccc2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 G07 compound treatment -0.385 -0.363 -0.85 -0.13 -0.119 -0.33 -0.212 -0.19184214235377 -0.395220263357968 -0.9112 -0.9137 1034509 ACon1_002335 Cc1cc(=O)c2COc3cc(O)c(O)c(C(=O)O)c3-c2o1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 G08 compound treatment -0.13 -0.108 -0.25 -0.238 -0.227 -0.62 0.606 0.62615785764623 1.28996825393167 0.2368 0.1626 3552648 ACon1_002336 C[C@@H]1C[C@H](O)/C=C/[C@H](O)[C@@H](O)CC(=O)O1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 G09 compound treatment -0.44 -0.418 -0.98 -0.087 -0.0765 -0.21 0.326 0.34615785764623 0.713131108649154 -0.2778 -0.2252 3557256 ACon1_002337 CC(=O)c1c(O)cc(O)cc1CC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 G10 compound treatment 0.0 0.0217 0.05 -0.16 -0.149 -0.41 -0.219 -0.19884214235377 -0.409641191990031 -0.4442 -0.7629 3555790 ACon1_002338 O=C1NC(Cc2c[nH]c3ccccc23)C(=O)N4CCCC41 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 G11 compound treatment 0.227 0.249 0.58 0.19 0.201 0.55 0.091 0.11115785764623 0.228999933144184 0.7881 0.9431 3616592 ACon1_002339 CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(CO)CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 G12 compound treatment -0.125 -0.103 -0.24 0.318 0.329 0.9 0.083 0.10315785764623 0.212518871850398 0.5035 0.5252 3616597 ACon1_002340 CCCC1(O)Cc2c(O1)c3c(O)cccc3cc2C(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 G13 compound treatment -0.518 -0.496 -1.17 0.042 0.0525 0.14 0.107 0.12715785764623 0.261962055731756 -0.4395 -0.3647 3558181 ACon1_002341 COc1cc(ccc1O)C2OCC3C(OC(=O)C23)c4ccc5OCOc5c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 G14 compound treatment -0.667 -0.645 -1.52 -0.405 -0.394 -1.08 -0.75 -0.72984214235377 -1.50357163536509 -2.3704 -0.9893 1029487 ACon1_002342 OCC(O)Cc1ccc2OCOc2c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 G15 compound treatment -0.16 -0.138 -0.33 -0.08 -0.0695 -0.19 -0.095 -0.0748421423537703 -0.154184741936345 -0.3871 -0.9498 3553721 ACon1_002343 CC(CCCCCC(O)C(CO)C(=O)O)C/C(=C/C(=C/C(=O)O)/C)/C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 G16 compound treatment -0.179 -0.157 -0.37 -0.269 -0.258 -0.71 -0.029 -0.0088421423537703 -0.0182159862626089 -0.6342 -0.7918 3554667 ACon1_002344 COC(=O)C1(CO)C2Cc3c(C4CC1/C(=C\C)/CN42)n(C)c5ccccc35 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 G17 compound treatment 0.0 0.0217 0.05 0.136 0.147 0.4 0.069 0.0891578576462297 0.183677014586272 0.3679 0.8259 3558054 ACon1_002345 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\CO)/[C@@H]1CC(=O)OCCc3ccc(O)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 G18 compound treatment 0.091 0.113 0.27 0.0 0.0105 0.03 0.069 0.0891578576462297 0.183677014586272 0.2758 0.8519 3553083 ACon1_002346 C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5CC(CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H]6O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)N9C[C@@H](C)CC[C@H]19 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 G19 mock treatment 0.08 0.102 0.24 -0.136 -0.125 -0.34 -0.133 -0.11284214235377 -0.232469783081829 -0.1952 -0.4069 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 G20 mock treatment -0.217 -0.195 -0.46 -0.136 -0.125 -0.34 0.036 0.0561578576462297 0.115692636749404 -0.3975 -0.6784 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 G21 compound treatment -0.385 -0.363 -0.85 -0.095 -0.0845 -0.23 -0.189 -0.16884214235377 -0.347837212138333 -0.8283 -0.8705 3557521 ACon1_002347 COc1cc(/C=C/C(=O)OC2C(O)C(O)C(OC3(CO)OC(CO)C(O)C3O)OC2COC(=O)c4cc(OC)c(OC)c(OC)c4)cc(OC)c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 G22 compound treatment 0.095 0.117 0.27 0.083 0.0935 0.26 0.0 0.0201578576462297 0.0415278609273661 0.3308 0.8745 3557725 ACon1_002348 OC[C@H]1OC(Oc2cc(O)c3c(=O)c(O)c(oc3c2)c4ccc(O)cc4)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 G23 compound treatment -0.083 -0.0613 -0.14 -0.056 -0.0455 -0.12 -0.03 -0.0098421423537703 -0.0202761189243322 -0.1671 -0.8708 3558206 ACon1_002349 C[C@@H]1O[C@@H](O[C@@H]2[C@@H]3O[C@]3(CO)[C@@H]4[C@H]2C=CO[C@H]4O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H](O)[C@H]1OC(=O)/C=C/c6ccc(O)cc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 G24 compound treatment -0.815 -0.793 -1.87 -0.708 -0.697 -1.92 -0.816 -0.79584214235377 -1.63954039103883 -3.1306 -0.9978 1011276 ACon1_002350 COc1ccc2CC3N(C)CCc4cc5OCOc5c(c34)-c2c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 H01 compound treatment -0.452 -0.43 -1.01 -0.167 -0.156 -0.43 -0.276 -0.25584214235377 -0.527068753708258 -1.137 -0.9322 3616603 ACon1_002351 O[C@H]1[C@H](O)[C@@H](COC(=O)CC(=O)O)O[C@@H](Oc2ccc3[C@@H]4Oc5cc6OCOc6cc5[C@@H]4COc3c2)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 H02 mock treatment 0.036 0.0577 0.14 -0.024 -0.0135 -0.04 0.103 0.12315785764623 0.253721525084863 0.2034 0.7014 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 H03 mock treatment 0.0 0.0217 0.05 -0.208 -0.197 -0.54 0.024 0.0441578576462297 0.0909710448087246 -0.2313 -0.4187 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 H04 mock treatment -0.2 -0.178 -0.42 0.0 0.0105 0.03 0.175 0.19515785764623 0.402051076728939 0.0066 0.0114 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 H05 compound treatment -0.042 -0.0203 -0.05 0.292 0.303 0.83 0.0 0.0201578576462297 0.0415278609273661 0.4763 0.5713 3616608 ACon1_002352 COC(=O)C1=CC(=C[C@H]2[C@]3(C)C[C@H](OC(=O)[C@H]3CC[C@]21C)c4ccoc4)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 H06 mock treatment 0.0 0.0217 0.05 -0.241 -0.23 -0.63 0.053 0.0731578576462297 0.1507148919987 -0.2492 -0.3816 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 H07 compound treatment 0.208 0.23 0.54 0.107 0.118 0.32 -0.154 -0.13384214235377 -0.275732568978018 0.3392 0.4936 3616611 ACon1_002353 CC(C)(CCO[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C[C@@H]3C(=CC[C@]4(C(=O)O)C3=CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)C6CC[C@]54C)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 H08 mock treatment 0.296 0.318 0.75 0.174 0.185 0.51 0.0 0.0201578576462297 0.0415278609273661 0.7482 0.8276 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 H09 compound treatment -0.214 -0.192 -0.45 -0.179 -0.168 -0.46 -0.417 -0.39684214235377 -0.817547459011239 -1.0005 -0.9595 3616613 ACon1_002354 Oc1ccccc1Cc2c(O)cc(O)c3C(=O)C[C@@H](Oc23)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 H10 mock treatment -0.034 -0.0123 -0.03 0.154 0.165 0.45 -0.231 -0.21084214235377 -0.43436278393071 -0.0065 -0.0104 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 H11 compound treatment -0.111 -0.0893 -0.21 -0.043 -0.0325 -0.09 -0.143 -0.12284214235377 -0.253071109699062 -0.3189 -0.9358 3558021 ACon1_002355 OCC1OC(C(O)C(O)C1O)c2c(O)cc(O)c3c(=O)cc(oc23)c4ccc(O)c(O)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 H12 mock treatment -0.25 -0.228 -0.54 -0.179 -0.168 -0.46 0.341 0.36115785764623 0.744033098575003 -0.1478 -0.1438 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 H13 compound treatment -0.238 -0.216 -0.51 -0.04 -0.0295 -0.08 -0.167 -0.14684214235377 -0.302514293580421 -0.5152 -0.8622 3616618 ACon1_002356 CC(O)CCCc1cc(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 H14 mock treatment -0.231 -0.209 -0.49 -0.108 -0.0975 -0.27 0.2 0.22015785764623 0.453554393272021 -0.1771 -0.2456 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 H15 compound treatment -0.12 -0.0983 -0.23 0.304 0.315 0.86 0.0 0.0201578576462297 0.0415278609273661 0.3894 0.4348 3616621 ACon1_002357 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)C5CC[C@]43C)C2[C@@H]1O)C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 H16 mock treatment -0.125 -0.103 -0.24 -0.345 -0.334 -0.92 -0.091 -0.0708421423537703 -0.145944211289452 -0.7552 -0.7852 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 H17 compound treatment -0.04 -0.0183 -0.04 -0.043 -0.0325 -0.09 0.0 0.0201578576462297 0.0415278609273661 -0.0524 -0.4881 3559631 ACon1_002358 COc1ccc(OC)c(/C=C/C(=O)O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 H18 mock treatment -0.08 -0.0583 -0.14 -0.24 -0.229 -0.63 -0.229 -0.20884214235377 -0.430242518607264 -0.6917 -0.8918 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 H19 mock treatment -0.083 -0.0613 -0.14 0.033 0.0435 0.12 -0.083 -0.0628421423537703 -0.129463149995666 -0.089 -0.3906 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 H20 mock treatment -0.231 -0.209 -0.49 0.0 0.0105 0.03 0.061 0.0811578576462297 0.167195953292486 -0.1711 -0.3284 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 H21 compound treatment -0.097 -0.0753 -0.18 -0.273 -0.262 -0.72 -0.133 -0.11284214235377 -0.232469783081829 -0.6529 -0.839 3559126 ACon1_002359 CO[C@]1(OC[C@@H]2[C@H](OC[C@@]21O)c3ccc4OCOc4c3)c5ccc6OCOc6c5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 H22 mock treatment 0.115 0.137 0.32 0.083 0.0935 0.26 -0.059 -0.0388421423537703 -0.0800199661143071 0.2878 0.6864 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 H23 compound treatment -0.483 -0.461 -1.09 -0.192 -0.181 -0.5 -0.056 -0.0358421423537703 -0.0738395681291373 -0.9571 -0.7998 3558476 ACon1_002360 COc1cc(C[C@@H]2CO[C@H]([C@@H]2CO)c3ccc(O)c(OC)c3)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 H24 mock treatment 0.036 0.0577 0.14 -0.111 -0.1 -0.28 0.07 0.0901578576462297 0.185737147247995 0.0262 0.0729 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 I01 compound treatment -0.041 -0.0193 -0.05 -0.074 -0.0635 -0.17 -0.133 -0.11284214235377 -0.232469783081829 -0.2612 -0.8879 1086162 ACon1_002361 COc1c2ccoc2c(OC)c3oc(=O)ccc13 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 I02 compound treatment -0.12 -0.0983 -0.23 -0.043 -0.0325 -0.09 -0.074 -0.0538421423537703 -0.110921956040156 -0.2491 -0.9171 3557472 ACon1_002362 COC1=CC(=O)CC(C)C21Oc3cc(OC)cc(O)c3C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 I03 compound treatment -0.043 -0.0213 -0.05 -0.217 -0.206 -0.57 -0.097 -0.0768421423537703 -0.158305007259792 -0.4479 -0.7578 3553181 ACon1_002363 CC(=C1CC[C@@]2(CO[C@@H]3C2)C1CC[C@]3(O)C(=O)O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 I04 compound treatment 0.04 0.0617 0.15 0.0 0.0105 0.03 -0.296 -0.27584214235377 -0.568271406942723 -0.2276 -0.3876 3616624 ACon1_002364 COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(NC(=O)C(C)NC(=O)/C=C/C(=O)O)C(C)c3c[nH]c4ccccc34 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 I05 mock treatment 0.038 0.0597 0.14 -0.211 -0.2 -0.55 -0.16 -0.13984214235377 -0.288093364948358 -0.4033 -0.6329 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 I06 mock treatment -0.217 -0.195 -0.46 0.278 0.289 0.79 0.24 0.26015785764623 0.535959699740952 0.5019 0.4727 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 I07 compound treatment -0.13 -0.108 -0.25 -0.091 -0.0805 -0.22 0.462 0.48215785764623 0.993309150643519 0.2987 0.2847 3616627 ACon1_002365 C[C@H]1[C@H](O)CCC2=C[C@@H](O)[C@@]3(O[C@@H]3[C@]12C)C(=C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 I08 compound treatment 0.0 0.0217 0.05 0.0 0.0105 0.03 -0.243 -0.22284214235377 -0.45908437587139 -0.2189 -0.473 3557433 ACon1_002366 C[C@]1([C@H](O)CC(=O)c2coc3C(=O)c4c5CCC(=O)c5ccc41)c23 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 I09 compound treatment 0.045 0.0667 0.16 0.25 0.261 0.72 -0.129 -0.10884214235377 -0.224229252434936 0.3744 0.4885 3554518 ACon1_002367 CO[C@H]1C(=O)Nc2ccc(CC=C(C)C)c(O)c2[C@]1(O)c3ccc(OC)cc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 I10 compound treatment -0.043 -0.0213 -0.05 0.095 0.106 0.29 0.2 0.22015785764623 0.453554393272021 0.4003 0.7404 3616630 ACon1_002368 COc1cc2oc(C)cc(=O)c2c(O)c1CSCC(O)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 I11 compound treatment 0.045 0.0667 0.16 0.182 0.193 0.53 0.129 0.14915785764623 0.307284974289669 0.5734 0.9078 3558142 ACon1_002369 OC[C@H]1O[C@@H](O[C@H]2C[C@@H]3[C@@H]([C@H]4OC(=O)C(=C)[C@@H]4[C@H](O)CC3=C)C2=C)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 I12 compound treatment -0.318 -0.296 -0.7 -0.138 -0.127 -0.35 -0.727 -0.70684214235377 -1.45618858414545 -1.4454 -0.8749 3616631 ACon1_002370 C/C=C/CCCCC(=O)C(C)C(=O)N1CCC=C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 I13 compound treatment 0.277 0.299 0.7 -0.08 -0.0695 -0.19 0.129 0.14915785764623 0.307284974289669 0.4729 0.5984 3554843 ACon1_002371 COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)NC(C)C(=O)O)c(O)c3)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4OC(=O)C)c2)c(OC)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 I14 compound treatment 0.111 0.133 0.31 0.0 0.0105 0.03 0.576 0.59615785764623 1.22816427407997 0.906 0.7148 1403 ACon1_002372 COC(=O)C1=CCCN(C)C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 I15 compound treatment -0.304 -0.282 -0.66 -0.478 -0.467 -1.28 -0.571 -0.55084214235377 -1.13480788891662 -1.7802 -0.9685 3552057 ACon1_002373 C/C=C/C(O)C(C)CC(C)C(OC(=O)CCC(=O)O)C(C)/C=C/C=C/C=C(\C)/C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 I16 compound treatment -0.4 -0.378 -0.89 -0.727 -0.716 -1.97 -0.357 -0.33684214235377 -0.693939499307843 -2.0511 -0.9039 3554656 ACon1_002374 COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@@H]3C[C@H](C(=C32)C)c4ccoc4)[C@H](OC(=O)C)C5[C@@](C)(C=CC(=O)[C@]15C)C(=O)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 I17 compound treatment 0.04 0.0617 0.15 0.111 0.122 0.33 -0.075 -0.0548421423537703 -0.11298208870188 0.2113 0.5543 3551981 ACon1_002375 C/C(=C\CCC1(C)C2CCC(C2)C1(C)O)/C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 I18 compound treatment 0.136 0.158 0.37 -0.158 -0.147 -0.41 0.111 0.13115785764623 0.27020258637865 0.1362 0.2225 3616633 ACon1_002376 COc1cc(cc2OCOc21)C3OCC4C(OCC34)c5ccc(OC)c(OC)c5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 I19 compound treatment 0.0 0.0217 0.05 0.0 0.0105 0.03 0.0 0.0201578576462297 0.0415278609273661 0.0701 0.9762 3559399 ACon1_002377 OC[C@H]1O[C@@H](O[C@H](C#N)c2ccccc2)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 I20 compound treatment 0.211 0.233 0.55 -0.095 -0.0845 -0.23 0.0 0.0201578576462297 0.0415278609273661 0.206 0.3457 3616634 ACon1_002378 CC(CC(C)OC(=O)/C=C/c1ccc(O)cc1)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 I21 mock treatment -0.261 -0.239 -0.56 -0.05 -0.0395 -0.11 0.065 0.0851578576462297 0.175436483939379 -0.2864 -0.4776 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 I22 mock treatment -0.091 -0.0693 -0.16 -0.05 -0.0395 -0.11 0.067 0.0871578576462297 0.179556749262825 -0.0531 -0.1999 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 I23 compound treatment 0.36 0.382 0.9 0.5 0.511 1.4 -0.027 -0.0068421423537703 -0.0140957209391624 1.3202 0.7926 3559277 ACon1_002379 CC(=O)C12CC(CCC2(C)CCC1O)C(=C)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 I24 compound treatment -0.273 -0.251 -0.59 -0.13 -0.119 -0.33 -0.258 -0.23784214235377 -0.489986365797239 -0.8138 -0.9744 3616636 ACon1_002380 OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](OC(=O)/C=C/C3(O)C=CC(=O)C=C3)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 J01 compound treatment -0.147 -0.125 -0.29 0.13 0.141 0.39 0.0 0.0201578576462297 0.0415278609273661 0.0767 0.1573 3616638 ACon1_002381 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCC3(C)Oc4cc5occ(c6ccc(O)cc6)c(=O)c5c(O)c4C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 J02 mock treatment 0.0 0.0217 0.05 0.174 0.185 0.51 -0.24 -0.21984214235377 -0.45290397788622 0.0607 0.089 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 J03 compound treatment 0.0 0.0217 0.05 -0.13 -0.119 -0.33 -0.172 -0.15184214235377 -0.312814956889037 -0.3407 -0.7467 3616640 ACon1_002382 CC(=CCc1c(O)c(CC=C(C)C)c2OC(CC(=O)c2c1O)c3ccccc3)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 J04 mock treatment 0.0 0.0217 0.05 0.095 0.106 0.29 0.214 0.23415785764623 0.482396250536147 0.4754 0.8411 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 J05 mock treatment -0.24 -0.218 -0.51 -0.143 -0.132 -0.36 0.083 0.10315785764623 0.212518871850398 -0.384 -0.5779 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 J06 mock treatment -0.095 -0.0733 -0.17 0.182 0.193 0.53 -0.154 -0.13384214235377 -0.275732568978018 0.0466 0.0751 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 J07 compound treatment -0.381 -0.359 -0.85 -0.4 -0.389 -1.07 0.037 0.0571578576462297 0.117752769411127 -1.0379 -0.7583 3616641 ACon1_002383 CC1(CO)C(CCC2(C)C1CCC3(C)C2CC=C4C5CC(=C)CCC5(CCC43C)C(=O)OC6OC(CO)C(O)C(O)C6OC7OCC(O)C(O)C7O)OC8OC(CO)C(O)C(O)C8O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 J08 mock treatment 0.182 0.204 0.48 0.25 0.261 0.72 0.0 0.0201578576462297 0.0415278609273661 0.7139 0.8278 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 J09 compound treatment 0.0 0.0217 0.05 -0.029 -0.0185 -0.05 -0.182 -0.16184214235377 -0.33341628350627 -0.1924 -0.564 3616643 ACon1_002384 COc1cc(cc2CC(Oc21)C(=C)C)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 J10 mock treatment -0.08 -0.0583 -0.14 0.0 0.0105 0.03 -0.258 -0.23784214235377 -0.489986365797239 -0.3454 -0.6777 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 J11 compound treatment 0.0 0.0217 0.05 0.05 0.0605 0.17 -0.28 -0.25984214235377 -0.535309284355151 -0.1836 -0.3262 3616644 ACon1_002385 CC(=CCc1cc2[C@@H]3COc4c(O)c(O)ccc4[C@@H]3Oc2cc1O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 J12 mock treatment -0.154 -0.132 -0.31 0.111 0.122 0.33 0.0 0.0201578576462297 0.0415278609273661 0.037 0.0808 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 J13 compound treatment 0.793 0.815 1.92 0.435 0.446 1.22 0.385 0.40515785764623 0.834678935690827 2.2952 0.9475 3616646 ACon1_002386 O[C@@H]1[C@@H](O)[C@H](Oc2ccc(cc2)c3coc4cc(O)ccc4c3=O)O[C@@H]([C@H]1O)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 J14 mock treatment -0.192 -0.17 -0.4 -0.007 0.00355 0.01 0.2 0.22015785764623 0.453554393272021 0.0361 0.0597 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 J15 compound treatment -0.083 -0.0613 -0.14 0.714 0.725 1.99 -0.138 -0.11784214235377 -0.242770446390446 0.9259 0.4605 3616648 ACon1_002387 C[C@@H]1O[C@@H](O[C@H]2[C@H](O)CO[C@@H](O[C@H]3[C@H](C)O[C@@H](O[C@@H]4[C@@H](O)[C@H](CO)O[C@H]4OC(=O)[C@@]56CCC(C)(C)C[C@H]6C7=CCC8[C@@]9(C)C[C@H](O)[C@H](O[C@@H]%10O[C@@H]([C@@H](O)[C@H](O)[C@H]%10O)C(=O)O)[C@@](C)(CO)C9[C@H](O)C[C@@]8(C)[C@]7(C)C[C@H]5O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 J16 mock treatment 0.16 0.182 0.43 0.0 0.0105 0.03 0.148 0.16815785764623 0.346427494862411 0.4635 0.8413 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 J17 compound treatment -0.038 -0.0163 -0.04 -0.048 -0.0375 -0.1 0.185 0.20515785764623 0.422652403346172 0.1624 0.3719 3557669 ACon1_002388 C[C@H]1[C@H]2[C@H](CC3[C@@H]4CC=C5C[C@H](O)C[C@@H](O)[C@]5(C)C4CC[C@]23C)O[C@]61OCC(=C)[C@H](O)[C@@H]6O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 J18 mock treatment -0.043 -0.0213 -0.05 -0.182 -0.171 -0.47 -0.143 -0.12284214235377 -0.253071109699062 -0.4471 -0.8324 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 J19 compound treatment -0.05 -0.0283 -0.07 0.136 0.147 0.4 0.308 0.32815785764623 0.676048720738135 0.5843 0.7399 3559791 ACon1_002389 COc1ccc(cc1)C(=O)O[C@H]2CC(=CC[C@@]3(C)[C@@H](O)C[C@@](O)(C(C)C)[C@H]23)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 J20 mock treatment -0.087 -0.0653 -0.15 -0.095 -0.0845 -0.23 -0.276 -0.25584214235377 -0.527068753708258 -0.527 -0.8842 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 J21 mock treatment -0.2 -0.178 -0.42 -0.182 -0.171 -0.47 -0.273 -0.25284214235377 -0.520888355723088 -0.815 -0.9962 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 J22 mock treatment -0.08 -0.0583 -0.14 0.087 0.0975 0.27 -0.091 -0.0708421423537703 -0.145944211289452 -0.0088 -0.0262 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 J23 mock treatment -0.087 -0.0653 -0.15 -0.05 -0.0395 -0.11 -0.08 -0.0598421423537703 -0.123282752010496 -0.2225 -0.9894 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 J24 mock treatment 0.0 0.0217 0.05 0.053 0.0635 0.17 -0.273 -0.25284214235377 -0.520888355723088 -0.1705 -0.3091 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 K01 compound treatment -0.089 -0.0673 -0.16 -0.12 -0.109 -0.3 0.032 0.0521578576462297 0.107452106102511 -0.2031 -0.5696 3554199 ACon1_002390 CCc1c(O)cc(O)c2C(=O)C[C@@H](C)Oc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 K02 compound treatment -0.31 -0.288 -0.68 -0.333 -0.322 -0.89 -0.533 -0.51284214235377 -1.05652284777114 -1.5132 -0.9847 3559924 ACon1_002391 CC1CCC(=C)/C(=C\C=C/CC1(C)CCC2=CC(=O)OC2O)/C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 K03 compound treatment -0.115 -0.0933 -0.22 0.0 0.0105 0.03 -0.214 -0.19384214235377 -0.399340528681415 -0.3406 -0.7459 3558269 ACon1_002392 C[C@@]1(O)CCC[C@]2(C)CC[C@H](C[C@@H]12)C(=C)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 K04 compound treatment -0.217 -0.195 -0.46 -0.125 -0.114 -0.31 -0.083 -0.0628421423537703 -0.129463149995666 -0.5216 -0.9124 3559641 ACon1_002393 O/C(=C\C(=O)/C=C/c1ccccc1)/C=C/c2ccccc2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 K05 compound treatment 0.083 0.105 0.25 0.125 0.136 0.37 0.148 0.16815785764623 0.346427494862411 0.5572 0.986 3554959 ACon1_002394 COc1cc(O)c(C(=O)C)c(CC(=O)O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 K06 compound treatment -0.045 -0.0233 -0.05 -0.167 -0.156 -0.43 -0.083 -0.0628421423537703 -0.129463149995666 -0.3547 -0.7841 3616650 ACon1_002395 COc1cc(oc(=O)c1C)/C(=C/C(C)O)/C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 K07 mock treatment -0.179 -0.157 -0.37 -0.083 -0.0725 -0.2 0.154 0.17415785764623 0.35878829083275 -0.1215 -0.2199 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 K08 mock treatment -0.125 -0.103 -0.24 -0.16 -0.149 -0.41 0.241 0.26115785764623 0.538019832402675 -0.0668 -0.0929 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 K09 compound treatment -0.154 -0.132 -0.31 0.167 0.178 0.49 -0.294 -0.27384214235377 -0.564151141619277 -0.2238 -0.2769 3559867 ACon1_002396 COc1c(O)cc2CCNC3Cc4ccccc4-c1c32 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 K10 compound treatment -0.5 -0.478 -1.13 -0.417 -0.406 -1.12 -0.1 -0.0798421423537703 -0.164485405244961 -1.3895 -0.8717 3616653 ACon1_002397 CC(CCO)/C=C(/C)\C=C\C1=CC2=CC(=O)C(C)(O)C(O)C2=CO1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 K11 compound treatment -0.304 -0.282 -0.66 -0.306 -0.295 -0.81 -0.187 -0.16684214235377 -0.343716946814886 -1.0506 -0.9518 3558744 ACon1_002398 COc1cc(/C=C/CO)cc(OC)c1OC\C=C(/C)\CCC=C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 K12 compound treatment -0.115 -0.0933 -0.22 -0.24 -0.229 -0.63 0.086 0.10615785764623 0.218699269835568 -0.3645 -0.5189 3616654 ACon1_002399 CC1CCCC[C@@H]2[C@@H](CC(=O)O1)[C@@H](O)C=CC2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 K13 compound treatment -1.453 -1.43 -3.37 -0.435 -0.424 -1.17 -0.233 -0.21284214235377 -0.438483049254157 -2.8706 -0.7995 3557992 ACon1_002400 C[C@@H]1C[C@H](OC(=O)C)[C@H](OC(=O)C)[C@@]2(COC(=O)C)[C@@H](C[C@@H]3[C@@H](OC(=O)C)[C@]12OC3(C)C)OC(=O)c4ccccc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 K14 compound treatment -0.167 -0.145 -0.34 -0.256 -0.245 -0.67 0.0 0.0201578576462297 0.0415278609273661 -0.5628 -0.7432 2732 ACon1_002401 Cc1cc(=O)oc2cc(O)ccc12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 K15 mock treatment -0.042 -0.0203 -0.05 -0.136 -0.125 -0.34 0.029 0.0491578576462297 0.101271708117341 -0.1682 -0.464 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 K16 mock treatment -0.261 -0.239 -0.56 0.0 0.0105 0.03 -0.069 -0.0488421423537703 -0.10062129273154 -0.3664 -0.6398 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 K17 compound treatment 0.125 0.147 0.34 -0.042 -0.0315 -0.09 -0.107 -0.0868421423537703 -0.178906333877024 0.046 0.1155 3554976 ACon1_002402 COc1cc(O)c(Oc2cc(C)cc(O)c2C(=O)O)c(CO)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 K18 compound treatment -0.2 -0.178 -0.42 0.0 0.0105 0.03 -0.147 -0.12684214235377 -0.261311640345955 -0.3764 -0.7601 3616656 ACon1_002403 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]3[C@@H]1[C@@H](C[C@]3(C)OC(=O)C)OC(=O)/C=C/c4ccc(O)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 K19 compound treatment -0.233 -0.211 -0.5 -0.083 -0.0725 -0.2 0.074 0.0941578576462297 0.193977677894888 -0.29 -0.5091 3559928 ACon1_002404 COC1OC(=O)C(=C1)CCC2(C)C/C=C\C=C(\C(=O)O)/C(=C)CCC2C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 K20 compound treatment -0.167 -0.145 -0.34 -0.115 -0.104 -0.29 -0.156 -0.13584214235377 -0.279852834301465 -0.5247 -0.9958 3558737 ACon1_002405 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4C(=O)CC(Oc4c3)c5ccc(O)cc5)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 K21 compound treatment -0.667 -0.645 -1.52 -0.385 -0.374 -1.03 -0.135 -0.11484214235377 -0.236590048405276 -1.6071 -0.8691 3557421 ACon1_002406 Cc1cc(O)cc(Oc2cc(C)cc(O)c2O)c1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 K22 compound treatment 0.318 0.34 0.8 -0.16 -0.149 -0.41 0.061 0.0811578576462297 0.167195953292486 0.3208 0.351 3616657 ACon1_002407 CC1CCC2(CCC3(C(=O)O)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1C)C(=O)OC6OC(CO)C(O)C(O)C6O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 K23 mock treatment -0.217 -0.195 -0.46 -0.13 -0.119 -0.33 -0.2 -0.17984214235377 -0.370498671417289 -0.6687 -0.9901 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 K24 mock treatment 0.0 0.0217 0.05 -0.08 -0.0695 -0.19 -0.378 -0.35784214235377 -0.737202285204032 -0.5064 -0.6635 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 L01 compound treatment -0.216 -0.194 -0.46 -0.12 -0.109 -0.3 0.148 0.16815785764623 0.346427494862411 -0.2376 -0.3668 3616659 ACon1_002408 C/C(=C\CCC(=C)C1(O)CCC(=CC1)C)/C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 L02 mock treatment 0.0 0.0217 0.05 -0.241 -0.23 -0.63 0.206 0.22615785764623 0.465915189242361 -0.0672 -0.0853 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 L03 compound treatment -0.28 -0.258 -0.61 -0.083 -0.0725 -0.2 0.0 0.0201578576462297 0.0415278609273661 -0.4419 -0.6895 3616661 ACon1_002409 OC(=O)C(Cc1ccc(O)c(O)c1)OC(=O)/C=C/c2ccc3O[C@@H]([C@@H](Oc3c2)C(=O)O)c4ccc(O)c(O)c4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 L04 mock treatment 0.16 0.182 0.43 -0.267 -0.256 -0.7 -0.206 -0.18584214235377 -0.382859467387628 -0.3812 -0.4195 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 L05 compound treatment 0.125 0.147 0.34 -0.192 -0.181 -0.5 -0.185 -0.16484214235377 -0.33959668149144 -0.2847 -0.4097 3616663 ACon1_002410 COC(=O)C1CC(=O)C[C@@H]2[C@@]1(C)CC[C@@H]3C(=O)O[C@@H](C[C@]32C)c4ccoc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 L06 mock treatment -0.043 -0.0213 -0.05 -0.435 -0.424 -1.17 0.0 0.0201578576462297 0.0415278609273661 -0.6784 -0.5807 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 L07 mock treatment 1.118 1.14 2.54 -0.103 -0.0925 -0.25 -0.03 -0.0098421423537703 -0.0202761189243322 1.3067 0.5124 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 L08 mock treatment 0.0 0.0217 0.05 0.12 0.131 0.36 0.0 0.0201578576462297 0.0415278609273661 0.2605 0.7143 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 L09 compound treatment -0.194 -0.172 -0.41 -0.091 -0.0805 -0.22 0.094 0.11415785764623 0.235180331129354 -0.2259 -0.436 3616665 ACon1_002411 C/C(=C\CCC(C)(OC1OCC(O)C(O)C1OC(=O)\C(=C\CCC(C)(O)C=C)\C)C=C)/C(=O)OC2CC3(C(O)CC4(C)C(=CCC5C6(C)CCC(OC7OC(CO)C(OC8OC(CO)C(O)C(OC9OCC(O)C(O)C9O)C8O)C(O)C7O)C(C)(C)C6CCC54C)C3CC2(C)C)C(=O)OC%10OCC(OC%11OC(CO)C(O)C(OC%12OC(CO)C(OC%13OC(CO)C(O)C(O)C%13O)C(O)C%12O)C%11O)C(O)C%10O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 L10 mock treatment 0.179 0.201 0.47 0.182 0.193 0.53 0.278 0.29815785764623 0.614244740886436 0.9326 0.9942 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 L11 compound treatment -0.226 -0.204 -0.48 -0.087 -0.0765 -0.21 0.137 0.15715785764623 0.323766035583455 -0.2119 -0.3437 3616667 ACon1_002412 CC1OC(OC2C(O)C(O)C(C)OC2OC3(C)CC(OC4OC(CO)C(O)C(OC(=O)C)C4O)C5C(CCC6C(C)(C)CCCC65C)O3)C(O)C(O)C1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 L12 mock treatment -0.032 -0.0103 -0.02 0.375 0.386 1.06 -0.22 -0.19984214235377 -0.411701324651754 0.3599 0.3166 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 L13 compound treatment -0.027 -0.00535 -0.01 -0.042 -0.0315 -0.09 -0.25 -0.22984214235377 -0.473505304503453 -0.3305 -0.6865 3558283 ACon1_002413 C[C@H]1[C@H]2[C@H](CC3C4C[C@@H](O)[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]9O[C@H](CO)[C@@H](O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)[C@H](O)[C@H]9O)[C@H](O)[C@H]6O)[C@H](O)C[C@]5(C)C4CC[C@]23C)O[C@@]%111CCC(C)CO%11 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 L14 mock treatment 0.074 0.0957 0.23 -0.32 -0.309 -0.85 0.067 0.0871578576462297 0.179556749262825 -0.2573 -0.2867 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 L15 mock treatment -0.083 -0.0613 -0.14 -0.042 -0.0315 -0.09 -0.097 -0.0768421423537703 -0.158305007259792 -0.2246 -0.9724 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 L16 mock treatment 0.087 0.109 0.26 0.083 0.0935 0.26 0.25 0.27015785764623 0.556561026358185 0.6173 0.9294 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 L17 compound treatment 0.04 0.0617 0.15 0.304 0.315 0.86 -0.032 -0.0118421423537703 -0.0243963842477787 0.5686 0.6486 3559686 ACon1_002414 COc1ccc(C[C@H]2COC(=O)[C@]2(O)Cc3ccc(O)c(OC)c3)cc1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 L18 mock treatment 0.25 0.272 0.64 -0.261 -0.25 -0.69 -0.068 -0.0478421423537703 -0.0985611600698166 -0.0853 -0.0903 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 L19 compound treatment 0.118 0.14 0.33 -0.182 -0.171 -0.47 -0.171 -0.15084214235377 -0.310754824227314 -0.2617 -0.4008 3557479 ACon1_002415 CC(=CCc1c(O)cc(O)c2C(=O)CC(Oc12)c3ccc(O)c(O)c3)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 L20 mock treatment -0.037 -0.0153 -0.04 -0.214 -0.203 -0.56 -0.214 -0.19384214235377 -0.399340528681415 -0.5742 -0.8346 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 L21 compound treatment -0.036 -0.0143 -0.03 0.038 0.0485 0.13 0.139 0.15915785764623 0.327886300906901 0.2468 0.6942 3558013 ACon1_002416 CC(=O)O[C@H]1CC(C)(C)CC2[C@@]31CO[C@]42CCC5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]9OC[C@@H](O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)[C@H](O)[C@H]9O)[C@H](O)[C@H]7O[C@@H]%11O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%11O)[C@@](C)(CO)C6CC[C@@]5(C)[C@]4(C)C[C@H]3O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 L22 mock treatment -0.2 -0.178 -0.42 -0.08 -0.0695 -0.19 -0.061 -0.0408421423537703 -0.0841402314377537 -0.401 -0.8558 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 L23 mock treatment -0.281 -0.259 -0.61 -0.07 -0.0595 -0.16 0.371 0.39115785764623 0.805837078426701 0.0187 0.0183 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 L24 mock treatment 0.733 0.755 1.78 -0.148 -0.137 -0.38 0.067 0.0871578576462297 0.179556749262825 0.9106 0.4992 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 M01 compound treatment 0.276 0.298 0.7 -0.083 -0.0725 -0.2 0.083 0.10315785764623 0.212518871850398 0.412 0.5433 3557425 ACon1_002417 C/C=C(\C)/C(=O)OC1CCC(=O)OC1\C=C\C(O)C(C)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 M02 compound treatment -0.333 -0.311 -0.73 -0.04 -0.0295 -0.08 -0.3 -0.27984214235377 -0.576511937589616 -0.8024 -0.8577 3557333 ACon1_002418 Cc1cc2cc(O)cc(O)c2c(=O)o1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 M03 compound treatment 0.0 0.0217 0.05 0.0 0.0105 0.03 0.769 0.78915785764623 1.62576987779256 0.9848 0.6053 3559679 ACon1_002419 COC(=O)[C@@H]1C[C@@H](O)C[C@]2(C)[C@@H]1CC[C@]3(C[C@H]4CC[C@H]32)[C@@H](O)C4=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 M04 compound treatment -0.2 -0.178 -0.42 -0.5 -0.489 -1.34 0.0 0.0201578576462297 0.0415278609273661 -0.9947 -0.7058 1110474 ACon1_002420 COc1ccc2c(=O)c(O)c(oc2c1)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 M05 compound treatment -0.25 -0.228 -0.54 0.15 0.161 0.44 0.182 0.20215785764623 0.416472005361002 0.185 0.2283 3553164 ACon1_002421 C1Oc2ccc(cc2O1)[C@H]3OC[C@@H]4[C@H](OC[C@H]34)c5ccc6OCOc6c5 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 M06 compound treatment 0.091 0.113 0.27 0.111 0.122 0.33 -0.192 -0.17184214235377 -0.354017610123503 0.1414 0.2552 3557719 ACon1_002422 CCCCC/C=C/C=C/C(O)CCCCCCCC(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 M07 compound treatment 0.1 0.122 0.29 0.278 0.289 0.79 0.038 0.0581578576462297 0.11981290207285 0.6922 0.813 3616668 ACon1_002423 CO[C@H]1C[C@H](C)[C@@H](OC)C2=CC(=O)C=C(NC(=O)/C(=C/C=C\[C@H](OC)[C@@H](OC(=O)N)/C(=C/[C@H](C)[C@H]1O)/C)/C)C2=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 M08 compound treatment -0.095 -0.0733 -0.17 -0.182 -0.171 -0.47 -0.065 -0.0448421423537703 -0.0923807620846468 -0.425 -0.833 3559706 ACon1_002424 COc1cc(O)c2c(=O)cc(oc2c1)c3cc(OC)c(OC)c(O)c3OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 M09 mock treatment -0.045 -0.0233 -0.05 -0.2 -0.189 -0.52 -0.08 -0.0598421423537703 -0.123282752010496 -0.4034 -0.7502 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 M10 mock treatment 0.0 0.0217 0.05 -0.25 -0.239 -0.66 -0.207 -0.18684214235377 -0.384919600049352 -0.5727 -0.7496 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 M11 compound treatment -0.192 -0.17 -0.4 -0.143 -0.132 -0.36 -0.194 -0.17384214235377 -0.358137875446949 -0.6483 -0.9987 3558746 ACon1_002425 COc1cc(/C=C/CO)ccc1OC\C=C(/C)\CCC=C(C)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 M12 compound treatment 0.095 0.117 0.27 0.0 0.0105 0.03 0.029 0.0491578576462297 0.101271708117341 0.2336 0.7948 3616671 ACon1_002426 COc1c(O)cc2C(Oc3cc(C)oc(=O)c3)C(C)OC(=O)c2c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 M13 mock treatment -0.311 -0.289 -0.68 0.0 0.0105 0.03 -0.349 -0.32884214235377 -0.677458438014057 -0.7674 -0.7987 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 M14 mock treatment -0.25 -0.228 -0.54 -0.273 -0.262 -0.72 -0.267 -0.24684214235377 -0.508527559752748 -1.0201 -0.9874 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 M15 compound treatment -0.111 -0.0893 -0.21 -0.133 -0.122 -0.34 -0.135 -0.11484214235377 -0.236590048405276 -0.4522 -0.979 3554561 ACon1_002427 COC(=O)[C@]1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(=C1c3ccc(O)cc3)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 M16 compound treatment 0.077 0.0987 0.23 -0.238 -0.227 -0.62 -0.103 -0.0828421423537703 -0.170665803230131 -0.3254 -0.4728 3616673 ACon1_002428 COC(=O)[C@]1(O)[C@H](O)C(=O)C(=C1/C=C/C)Cl 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 M17 compound treatment -0.074 -0.0523 -0.12 0.1 0.111 0.3 -0.096 -0.0758421423537703 -0.156244874598068 0.0141 0.0387 3554697 ACon1_002429 COC(=O)c1c(O)cc(C)cc1Oc2c(O)cc(OC)cc2CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 M18 compound treatment -0.13 -0.108 -0.25 0.0 0.0105 0.03 0.636 0.65615785764623 1.35177223378337 0.65 0.4724 3616676 ACon1_002430 COc1cc(O)cc(C)c1C(=O)OC2C(CO)OC(C2OC(=O)C)n3ccc(=O)[nH]c3=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 M19 compound treatment 0.0 0.0217 0.05 0.111 0.122 0.33 0.0 0.0201578576462297 0.0415278609273661 0.2462 0.7233 3616679 ACon1_002431 COC(CC(c1c(O)cc2cc(C)oc(=O)c2c1O)c3c(O)cc4cc(C)oc(=O)c4c3O)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 M20 compound treatment 0.0 0.0217 0.05 0.091 0.102 0.28 -0.133 -0.11284214235377 -0.232469783081829 0.0563 0.1535 3616682 ACon1_002432 OC[C@H]1O[C@@H](Oc2c(O)cccc2COC(=O)C3(O)C4C5C6C7C5C(C7C(O)(C(=O)OCc8cccc(O)c8O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)C(=O)C64)C3=O)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 M21 compound treatment -1.542 -1.52 -3.58 -1.143 -1.13 -3.11 -0.464 -0.44384214235377 -0.914373694112233 -4.3894 -0.9091 3552105 ACon1_002433 C/C=C/C1OC2=C(C(O)C1O)C(=O)OC2=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 M22 compound treatment -0.682 -0.66 -1.55 -0.524 -0.513 -1.41 -0.937 -0.91684214235377 -1.88881644310734 -2.8019 -0.9924 3616684 ACon1_002434 CC1CCC2(CCC3(C(=O)O)C(=CCC4C5(C)CCC(OC6OC(C)C(O)C(=O)C6O)C(C)(C)C5CCC43C)C2C1C)C(=O)OC7OC(CO)C(O)C(O)C7O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 M23 compound treatment 0.015 0.0367 0.09 0.0 0.0105 0.03 0.067 0.0871578576462297 0.179556749262825 0.1702 0.8455 3559395 ACon1_002435 C/C=C\1/[C@H](CC(=O)OCCc2ccc(O)cc2)C(=CO[C@H]1O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 M24 compound treatment 0.13 0.152 0.36 -0.12 -0.109 -0.3 -0.333 -0.31284214235377 -0.644496315426484 -0.3398 -0.427 3559231 ACon1_002436 C[C@@H]1O[C@@H](O[C@@H]2[C@@H]3O[C@]3(CO)[C@@H]4[C@H]2C=CO[C@H]4O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](OC(=O)/C=C/c6ccccc6)[C@H](OC(=O)C)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 N01 compound treatment 0.017 0.0387 0.09 -0.083 -0.0725 -0.2 -0.138 -0.11784214235377 -0.242770446390446 -0.2026 -0.6198 2090630 ACon1_002437 CC1OC(OCC2OC(Oc3c(oc4cc(O)cc(O)c4c3=O)c5ccc(O)cc5)C(OC6OC(C)C(O)C(O)C6O)C(O)C2O)C(O)C(O)C1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 N02 mock treatment -0.074 -0.0523 -0.12 -0.136 -0.125 -0.34 -0.037 -0.0168421423537703 -0.0346970475563951 -0.2902 -0.7891 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 N03 compound treatment 0.217 0.239 0.56 0.182 0.193 0.53 0.214 0.23415785764623 0.482396250536147 0.9081 0.9981 3616685 ACon1_002438 CC(=CCc1cc2C(=O)[C@H](O)[C@H](Oc2c(CC=C(C)C)c1O)c3ccc(O)cc3)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 N04 mock treatment -0.2 -0.178 -0.42 0.061 0.0715 0.2 0.037 0.0571578576462297 0.117752769411127 -0.0607 -0.1271 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 N05 compound treatment -0.083 -0.0613 -0.14 -0.381 -0.37 -1.02 -0.385 -0.36484214235377 -0.751623213836095 -1.105 -0.8676 3616688 ACon1_002439 C[C@]12C[C@H](OC(=O)[C@H]2CC[C@]3(C)[C@H]1CCC=C3C(=O)O)c4ccoc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 N06 mock treatment 0.0 0.0217 0.05 0.143 0.154 0.42 0.911 0.93115785764623 1.91830871575727 1.3805 0.7026 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 N07 compound treatment -0.048 -0.0263 -0.06 -0.105 -0.0945 -0.26 0.52 0.54015785764623 1.11279684502347 0.4568 0.3992 3616690 ACon1_002440 COc1cc2C[C@H]3COC(=O)[C@@H]3Cc4cc5OCOc5cc4-c2c(OC)c1OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 N08 mock treatment -0.087 -0.0653 -0.15 -0.143 -0.132 -0.36 -0.464 -0.44384214235377 -0.914373694112233 -0.8268 -0.83 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 N09 mock treatment -0.08 -0.0583 -0.14 0.261 0.272 0.75 -0.125 -0.10484214235377 -0.215988721788043 0.2268 0.2876 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 N10 mock treatment 0.0 0.0217 0.05 0.048 0.0585 0.16 0.079 0.0991578576462297 0.204278341203505 0.2402 0.9067 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 N11 compound treatment 0.083 0.105 0.25 0.15 0.161 0.44 0.056 0.0761578576462297 0.156895289983869 0.4874 0.9214 3616692 ACon1_002441 CO[C@@H]1[C@@H](O)[C@@H](O[C@H]2CC[C@]3(C)C4C[C@@H]5C(=C)[C@H](CC[C@]5(O)[C@@H]4CC[C@@H]3C2)C6=CC(=O)OC6)O[C@@H](C)[C@H]1O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 N12 mock treatment 0.167 0.189 0.44 -0.05 -0.0395 -0.11 -0.061 -0.0408421423537703 -0.0841402314377537 0.1451 0.3123 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 N13 mock treatment 0.054 0.0757 0.18 -0.087 -0.0765 -0.21 -0.185 -0.16484214235377 -0.33959668149144 -0.2146 -0.4909 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 N14 mock treatment 0.0 0.0217 0.05 0.0 0.0105 0.03 0.037 0.0571578576462297 0.117752769411127 0.1141 0.8677 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 N15 compound treatment 0.087 0.109 0.26 0.136 0.147 0.4 59.241 59.2611578576462 4.75807588115365 3.1271 0.6539 3616695 ACon1_002442 COc1cc2nc3occc3c(OC)c2cc1OCC(O)C(C)(C)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 N16 mock treatment -0.08 -0.0583 -0.14 0.0 0.0105 0.03 -0.111 -0.0908421423537703 -0.187146864523917 -0.1706 -0.7293 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 N17 compound treatment 0.08 0.102 0.24 0.095 0.106 0.29 -0.179 -0.15884214235377 -0.3272358855211 0.1166 0.2339 3559633 ACon1_002443 C/C(=C/CCC(C)(O)C=C)/CCC(=O)C(C)(C)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 N18 mock treatment 0.091 0.113 0.27 0.143 0.154 0.42 -0.179 -0.15884214235377 -0.3272358855211 0.2077 0.3484 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 N19 compound treatment 0.05 0.0717 0.17 0.05 0.0605 0.17 -0.111 -0.0908421423537703 -0.187146864523917 0.0853 0.2827 3558393 ACon1_002444 CC(C)C1CCC(=CCCC2(C)OC2C1OC3OC(COC(=O)C)C(O)C(O)C3O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 N20 mock treatment -0.043 -0.0213 -0.05 0.053 0.0635 0.17 -0.103 -0.0828421423537703 -0.170665803230131 -0.0267 -0.1072 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 N21 compound treatment -0.074 -0.0523 -0.12 0.087 0.0975 0.27 0.0 0.0201578576462297 0.0415278609273661 0.1076 0.3613 3558493 ACon1_002445 COc1cc(CC2COC(C2COC(=O)/C=C/c3ccc(O)cc3)c4ccc(O)c(OC)c4)ccc1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 N22 mock treatment -0.16 -0.138 -0.33 -0.034 -0.0235 -0.06 -0.043 -0.0228421423537703 -0.0470578435267347 -0.2523 -0.7529 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 N23 mock treatment -0.087 -0.0653 -0.15 0.091 0.102 0.28 -0.026 -0.0058421423537703 -0.0120355882774391 0.0654 0.2051 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 N24 mock treatment 0.042 0.0637 0.15 0.05 0.0605 0.17 -0.114 -0.0938421423537703 -0.193327262509087 0.0709 0.2397 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 O01 compound treatment -0.476 -0.454 -1.07 -0.16 -0.149 -0.41 -0.143 -0.12284214235377 -0.253071109699062 -1.0003 -0.853 3557529 ACon1_002446 COc1cc(OC)c2C(=O)CC(Oc2c1O)c3ccccc3 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 O02 compound treatment -0.133 -0.111 -0.26 -0.312 -0.301 -0.83 -0.281 -0.26084214235377 -0.537369417016874 -0.9397 -0.9199 3559907 ACon1_002447 CC1(C2CC3CC21)C3(C)CCC(O)C(=C)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 O03 compound treatment 0.125 0.147 0.34 0.0 0.0105 0.03 -0.342 -0.32184214235377 -0.663037509381994 -0.1669 -0.2231 3559525 ACon1_002448 O[C@]12CCC(=C)[C@@H]3CCC(=C)[C@@H]3[C@H]2OC(=O)C1=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 O04 compound treatment -0.917 -0.895 -2.11 -1.565 -1.55 -4.27 -1.057 -1.03684214235377 -2.13603236251413 -4.9153 -0.9417 3559658 ACon1_002449 COc1ccc(CCC(=O)c2ccc(OC)cc2O)cc1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 O05 compound treatment -0.25 -0.228 -0.54 -0.167 -0.156 -0.43 0.148 0.16815785764623 0.346427494862411 -0.3583 -0.4652 360 ACon1_002450 Oc1ccc(cc1)c2cc(=O)c3c(O)cc(O)cc3o2 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 O06 compound treatment -0.045 -0.0233 -0.05 0.0 0.0105 0.03 0.3 0.32015785764623 0.659567659444348 0.3658 0.5522 3555974 ACon1_002451 OCCCCCCC(C(=O)O)C(=C)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 O07 compound treatment -0.303 -0.281 -0.66 0.375 0.386 1.06 -0.133 -0.11284214235377 -0.232469783081829 0.0953 0.075 3559619 ACon1_002452 OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@H]3[C@H](O)C=C(CO)[C@H]32)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 O08 compound treatment -0.154 -0.132 -0.31 -0.304 -0.293 -0.81 0.057 0.0771578576462297 0.158955422645593 -0.5535 -0.6298 3557500 ACon1_002453 C[C@H]1[C@H]2[C@H](OC1=O)/C=C(\C)/CC/C=C(\CO)/C[C@H]2O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 O09 compound treatment 0.939 0.961 2.26 0.0 0.0105 0.03 0.111 0.13115785764623 0.27020258637865 1.4775 0.6491 3553872 ACon1_002454 CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@H]1CC(=O)[C@]4(C)[C@@H]3CC[C@@]5(C)[C@@H](OC(=O)C=C54)c6ccoc6 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 O10 compound treatment 0.0 0.0217 0.05 0.217 0.228 0.63 -0.419 -0.39884214235377 -0.821667724334686 -0.084 -0.0813 3616698 ACon1_002455 CC1CCC(O)C2C=CC(C)(O)C(C)(C12)C(=O)CCO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 O11 mock treatment 0.042 0.0637 0.15 0.094 0.105 0.29 0.118 0.13815785764623 0.284623515010712 0.4166 0.9662 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 O12 mock treatment -0.115 -0.0933 -0.22 0.043 0.0535 0.15 0.0 0.0201578576462297 0.0415278609273661 -0.0179 -0.0668 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 O13 compound treatment -1.091 -1.07 -2.52 -0.6 -0.589 -1.62 -0.781 -0.76084214235377 -1.56743574787851 -3.2925 -0.9748 3554856 ACon1_002456 COc1cc(C=C)cc2c(=O)oc3c(cc(OC)c4c(O)ccc([C@@H]5O[C@H](C)[C@H](O)[C@@H]([C@H]5O)N(C)C)c34)c12 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 O14 compound treatment -0.29 -0.268 -0.63 0.032 0.0425 0.12 -0.294 -0.27384214235377 -0.564151141619277 -0.6227 -0.7286 3559702 ACon1_002457 O[C@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 O15 compound treatment -0.333 -0.311 -0.73 -0.045 -0.0345 -0.09 -0.243 -0.22284214235377 -0.45908437587139 -0.7426 -0.8539 3553713 ACon1_002458 CC(CCCCC(O)C(CO)C(=O)O)C/C(=C/C(=C/C(=O)O)/C)/C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 O16 compound treatment -0.208 -0.186 -0.44 -0.273 -0.262 -0.72 -0.187 -0.16684214235377 -0.343716946814886 -0.8679 -0.9524 3553071 ACon1_002459 C[C@H]1[C@H](O)CCC2=CC(=O)C(=C(C)C)C[C@]12CO 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 O17 compound treatment -0.241 -0.219 -0.52 0.0 0.0105 0.03 -0.25 -0.22984214235377 -0.473505304503453 -0.5546 -0.7912 3553691 ACon1_002460 CC(CC(=O)N)OC(=O)c1cc(Cl)cc(O)c1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 O18 compound treatment -0.154 -0.132 -0.31 -0.16 -0.149 -0.41 -0.217 -0.19684214235377 -0.405520926666585 -0.651 -0.9927 3616699 ACon1_002461 CC(=O)O[C@@]1(C)C[C@@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H]3[C@@H]1C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)OC=C3C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 O19 compound treatment -1.457 -1.44 -3.38 -0.273 -0.262 -0.72 0.038 0.0581578576462297 0.11981290207285 -2.2967 -0.6648 3559916 ACon1_002462 CC(C)(O)CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c3C(=O)[C@H](O)[C@H](Oc13)c4ccc(O)cc4 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 O20 compound treatment -0.192 -0.17 -0.4 -0.13 -0.119 -0.33 -0.125 -0.10484214235377 -0.215988721788043 -0.5456 -0.9721 1017609 ACon1_002463 CC(=CCc1c(O)c2c(=O)c(coc2c3C=CC(C)(C)Oc13)c4ccc(O)cc4)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 O21 compound treatment 0.038 0.0597 0.14 0.087 0.0975 0.27 0.051 0.0711578576462297 0.146594626675253 0.3204 0.953 3554292 ACon1_002464 CCCCCCCC(O)C(O)C1CC(=CC(=O)O1)OC 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 O22 compound treatment -0.185 -0.163 -0.38 0.083 0.0935 0.26 0.394 0.41415785764623 0.853220129646336 0.4192 0.4319 3558536 ACon1_002465 CC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CCC6(CCC54C(=O)O)C(=O)OC7OC(CO)C(O)C(O)C7O)C2(C)C)C(O)C(O)C1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 O23 compound treatment -0.208 -0.186 -0.44 -0.174 -0.163 -0.45 -0.286 -0.26584214235377 -0.54767008032549 -0.8286 -0.9948 3616706 ACon1_002466 CC1CC(=O)c2cc(O)c(O)cc2C1 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 O24 compound treatment -0.077 -0.0553 -0.13 0.083 0.0935 0.26 -0.028 -0.0078421423537703 -0.0161558536008856 0.0639 0.2214 3615046 ACon1_002467 COC1OC2C(N(C)CCc3cc4OCOc4cc23)c5ccc6OCOc6c15 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 P01 compound treatment -0.378 -0.356 -0.84 -0.111 -0.1 -0.28 -0.218 -0.19784214235377 -0.407581059328308 -0.8787 -0.9039 3616709 ACon1_002468 C[C@@]1(CCC2C(=CCC3[C@@](C)(CCC[C@]23C)C(=O)O)C1)C=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 P02 mock treatment 0.038 0.0597 0.14 0.077 0.0875 0.24 -0.04 -0.0198421423537703 -0.0408774455415649 0.1963 0.6974 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 P03 compound treatment -0.042 -0.0203 -0.05 0.0 0.0105 0.03 -0.033 -0.0128421423537703 -0.026456516909502 -0.0262 -0.423 3616713 ACon1_002469 COC(=O)[C@@H](O)[C@@H]1[C@@]2(C)C3CC[C@@]4(C)[C@@H](OC(=O)C[C@]54O[C@@H]6C([C@@]2(O)C[C@@]1(C)[C@@H]6O)[C@@]35O)c7ccoc7 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 P04 mock treatment 0.0 0.0217 0.05 -0.25 -0.239 -0.66 0.033 0.0531578576462297 0.109512238764234 -0.2872 -0.4294 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 P05 compound treatment -0.083 -0.0613 -0.14 -0.217 -0.206 -0.57 -0.103 -0.0828421423537703 -0.170665803230131 -0.5094 -0.8354 3616715 ACon1_002470 OC[C@H]1O[C@@H](Oc2ccc(cc2)c3coc4c([C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 P06 mock treatment 0.0 0.0217 0.05 0.05 0.0605 0.17 0.056 0.0761578576462297 0.156895289983869 0.216 0.9222 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 P07 compound treatment 0.12 0.142 0.33 0.0 0.0105 0.03 -0.1 -0.0798421423537703 -0.164485405244961 0.1142 0.3063 3616718 ACon1_002471 C[C@@H]1CC[C@@]2(CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2[C@H]1C)C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 P08 mock treatment 0.185 0.207 0.49 0.0 0.0105 0.03 0.161 0.18115785764623 0.373209219464813 0.5129 0.8359 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 P09 compound treatment -0.1 -0.0783 -0.18 0.038 0.0485 0.13 0.594 0.61415785764623 1.26524666199099 0.7011 0.5454 3616720 ACon1_002472 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 P10 mock treatment 0.038 0.0597 0.14 0.348 0.359 0.99 -0.071 -0.0508421423537703 -0.104741558054986 0.5893 0.589 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 P11 mock treatment 0.0 0.0217 0.05 0.083 0.0935 0.26 -0.044 -0.0238421423537703 -0.049117976188458 0.1495 0.5606 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 P12 mock treatment -0.135 -0.113 -0.27 -0.111 -0.1 -0.28 -0.027 -0.0068421423537703 -0.0140957209391624 -0.3214 -0.837 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 P13 compound treatment -0.294 -0.272 -0.64 -0.185 -0.174 -0.48 -0.091 -0.0708421423537703 -0.145944211289452 -0.7309 -0.8986 3616724 ACon1_002473 COc1cc2nc3occc3c(OC)c2cc1OCC(OC(=O)C)C(C)(C)OC(=O)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 P14 mock treatment -0.1 -0.0783 -0.18 0.12 0.131 0.36 -0.196 -0.17584214235377 -0.362258140770396 -0.1085 -0.2001 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 P15 compound treatment -0.04 -0.0183 -0.04 -0.148 -0.137 -0.38 -0.152 -0.13184214235377 -0.271612303654572 -0.3998 -0.8557 3616725 ACon1_002474 CCCCCc1cc(OC)c2CC(O)C(C)(C)Oc2c1C(=O)O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 P16 mock treatment 0.0 0.0217 0.05 -0.043 -0.0325 -0.09 -0.121 -0.10084214235377 -0.20774819114115 -0.142 -0.6128 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 P17 compound treatment -0.038 -0.0163 -0.04 -0.13 -0.119 -0.33 -0.184 -0.16384214235377 -0.337536548829716 -0.4066 -0.8607 1001668 ACon1_002475 CC(=CCCC1(C)Oc2c(C)cc3c4ccccc4[nH]c3c2C=C1)C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 P18 mock treatment -0.133 -0.111 -0.26 -0.174 -0.163 -0.45 0.118 0.13815785764623 0.284623515010712 -0.2462 -0.4154 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 P19 compound treatment -0.115 -0.0933 -0.22 -0.083 -0.0725 -0.2 -0.111 -0.0908421423537703 -0.187146864523917 -0.3498 -0.9978 3554138 ACon1_002476 CCC(C)C(=O)O[C@@H]1[C@H]2[C@@H](O)[C@@H](C)C[C@]2(O)C(=O)[C@@H](C)/C=C/C(C)(C)[C@H](O)[C@H](OC(=O)C(C)C)[C@@H](OC(=O)C(C)CC)C1=C 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 P20 mock treatment 0.0 0.0217 0.05 -0.214 -0.203 -0.56 0.067 0.0871578576462297 0.179556749262825 -0.1897 -0.3218 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 P21 compound treatment -0.072 -0.0503 -0.12 -0.105 -0.0945 -0.26 0.0 0.0201578576462297 0.0415278609273661 -0.1942 -0.6738 3559753 ACon1_002477 COC1=CC2(CCN(C)[C@@H]3Cc4cc(OC)c(OC)cc42)C3=CC1=O 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 P22 mock treatment -0.179 -0.157 -0.37 -0.038 -0.0275 -0.08 0.121 0.14115785764623 0.290803912995882 -0.0894 -0.1875 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 P23 mock treatment -0.519 -0.497 -1.17 -0.375 -0.364 -1.0 -0.289 -0.26884214235377 -0.55385047831066 -1.5734 -0.9614 1098.0005 ManualSNR(1098.0005) CFTRSMM 1098.0005.2297 P24 mock treatment -0.079 -0.0573 -0.13 0.143 0.154 0.42 -0.086 -0.0658421423537703 -0.135643547980836 0.0874 0.1886